Sample records for absorption spectroscopy ir

  1. X-ray Absorption Spectroscopy Study of the Effect of Rh doping in Sr2IrO4

    PubMed Central

    Sohn, C. H.; Cho, Deok-Yong; Kuo, C.-T.; Sandilands, L. J.; Qi, T. F.; Cao, G.; Noh, T. W.

    2016-01-01

    We investigate the effect of Rh doping in Sr2IrO4 using X-ray absorption spectroscopy (XAS). We observed appearance of new electron-addition states with increasing Rh concentration (x in Sr2Ir1−xRhxO4) in accordance with the concept of hole doping. The intensity of the hole-induced state is however weak, suggesting weakness of charge transfer (CT) effect and Mott insulating ground states. Also, Ir Jeff = 1/2 upper Hubbard band shifts to lower energy as x increases up to x = 0.23. Combined with optical spectroscopy, these results suggest a hybridisation-related mechanism, in which Rh doping can weaken the (Ir Jeff = 1/2)–(O 2p) orbital hybridisation in the in-planar Rh-O-Ir bond networks. PMID:27025538

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

    NASA Technical Reports Server (NTRS)

    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.

  3. Onco-hematological diagnostics by IR spectroscopy

    NASA Astrophysics Data System (ADS)

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

    1998-10-01

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

  4. Visualizing Infrared (IR) Spectroscopy with Computer Animation

    NASA Technical Reports Server (NTRS)

    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. Intercalation of IR absorber into layered double hydroxides: Preparation, thermal stability and selective IR absorption

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

    Zhu, Haifeng; Tang, Pinggui; Feng, Yongjun, E-mail: yjfeng@mail.buct.edu.cn

    2012-03-15

    Highlights: Black-Right-Pointing-Pointer PMIDA anions were intercalated into Mg{sub 2}Al-NO{sub 3} LDH by anion-exchange method. Black-Right-Pointing-Pointer The prepared material has highly selective IR absorption property in 9-11 {mu}m. Black-Right-Pointing-Pointer The obtained material has practical applications as heat-retaining additive. -- Abstract: N-phosphonomethyl aminodiacetic acid (PMIDA) was intercalated into the interlayer spacing of layered double hydroxides (LDH) by an anion-exchange method. The intercalated LDHs were characterized by various techniques such as powder X-ray diffraction (XRD), FT-IR spectroscopy, elemental analysis and simultaneous thermogravimetric and mass spectrometry (TG-MS) in details. The results show the formation of Mg{sub 2}Al-PMIDA LDH based on the expansion of d-spacingmore » from 0.89 nm to 1.22 nm and the disappearance of the characteristic IR absorption band at 1384 cm{sup -1} for NO{sub 3}{sup -} anions. The incorporation of Mg{sub 2}Al-PMIDA LDH into the low density polyethylene (LDPE) as an additive enhances the selectivity of IR absorption in the main wavelength region 9-11 {mu}m for radiant heat loss at night. Mg{sub 2}Al-PMIDA LDH as a heat-retaining additive has practical application in agricultural plastic films.« less

  6. Non-Destructive and Discriminating Identification of Illegal Drugs by Transient Absorption Spectroscopy in the Visible and Near-IR Wavelength Range

    NASA Astrophysics Data System (ADS)

    Sato, Chie; Furube, Akihiro; Katoh, Ryuzi; Nonaka, Hidehiko; Inoue, Hiroyuki

    2008-11-01

    We have tested the possibility of identifying illegal drugs by means of nanosecond transient absorption spectroscopy with a 10-ns UV-laser pulse for the excitation light and visible-to-near-IR light for the probe light. We measured the transient absorption spectra of acetonitrile solutions of d-methamphetamine, dl-3,4-methylenedioxymethamphetamine hydrochloride (MDMA), and dl-N-methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine hydrochloride (MBDB), which are illegal drugs widely consumed in Japan. Transient absorption signals of these drugs were observed between 400 and 950 nm, a range in which they are transparent in the ground state. By analyzing the spectra in terms of exponential and Gaussian functions, we could identify the drugs and discriminate them from chemical substances having similar structures. We propose that transient absorption spectroscopy will be a useful, non-destructive method of inspecting for illegal drugs, especially when they are dissolved in liquids. Such a method may even be used for drugs packed in opaque materials if it is further extended to utilize intense femtosecond laser pulses.

  7. High-pressure insulator-to-metal transition in Sr3Ir2O7 studied by x-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Donnerer, C.; Sala, M. Moretti; Pascarelli, S.; Rosa, A. D.; Andreev, S. N.; Mazurenko, V. V.; Irifune, T.; Hunter, E. C.; Perry, R. S.; McMorrow, D. F.

    2018-01-01

    High-pressure x-ray absorption spectroscopy was performed at the Ir L3 and L2 absorption edges of Sr3Ir2O7 . The branching ratio of white-line intensities continuously decreases with pressure, reflecting a reduction in the angular part of the expectation value of the spin-orbit coupling operator, 〈L .S 〉 . Up to the high-pressure structural transition at 53 GPa, this behavior can be explained within a single-ion model, where pressure increases the strength of the cubic crystal field, which suppresses the spin-orbit induced hybridization of Jeff=3 /2 and eg levels. We observe a further reduction of the branching ratio above the structural transition, which cannot be explained within a single-ion model of spin-orbit coupling and cubic crystal fields. This change in 〈L .S 〉 in the high-pressure, metallic phase of Sr3Ir2O7 could arise from noncubic crystal fields or a bandwidth-driven hybridization of Jeff=1 /2 ,3 /2 states and suggests that the electronic ground state significantly deviates from the Jeff=1 /2 limit.

  8. Enhancing the sensitivity of mid-IR quantum cascade laser-based cavity-enhanced absorption spectroscopy using RF current perturbation.

    PubMed

    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.

  9. An overview on the research of Sr2IrO4-based system probed by X-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Cheng, Jie; Zhu, Chaomin; Ma, Jingyuan; Wang, Yu; Liu, Shengli

    2018-03-01

    Investigations of materials with 5d transition metal ions have opened up new paradigms in condensed-matter physics because of their large spin-orbit coupling (SOC) interactions. The typical compound is Sr2IrO4, which attracted much attention due to its similarities to the parent compound of high-Tc cuprate superconductor La2CuO4. Theoretical calculations predicted that the unconventional superconductivity can occur in carrier doped-Sr2IrO4 system. Until now, hundreds of experimental methods were devoted to investigate the carrier doping effect on Sr2IrO4. Synchrotron radiation-based X-ray absorption spectroscopy (XAS) made great contributions to the local lattice and electronic structure, and also the intimate relationship between the local structure and physical properties induced by carrier doping. The aim of this review is a short introduction to the progress of research on Sr2IrO4-based system probed by the unique technique — XAS, including the strength of the SOC, valence changes upon doping and even local lattice structure with atomic level for this Sr2IrO4-based family.

  10. AFM-IR: Technology and Applications in Nanoscale Infrared Spectroscopy and Chemical Imaging.

    PubMed

    Dazzi, Alexandre; Prater, Craig B

    2016-12-13

    Atomic force microscopy-based infrared spectroscopy (AFM-IR) is a rapidly emerging technique that provides chemical analysis and compositional mapping with spatial resolution far below conventional optical diffraction limits. AFM-IR works by using the tip of an AFM probe to locally detect thermal expansion in a sample resulting from absorption of infrared radiation. AFM-IR thus can provide the spatial resolution of AFM in combination with the chemical analysis and compositional imaging capabilities of infrared spectroscopy. This article briefly reviews the development and underlying technology of AFM-IR, including recent advances, and then surveys a wide range of applications and investigations using AFM-IR. AFM-IR applications that will be discussed include those in polymers, life sciences, photonics, solar cells, semiconductors, pharmaceuticals, and cultural heritage. In the Supporting Information , the authors provide a theoretical section that reviews the physics underlying the AFM-IR measurement and detection mechanisms.

  11. IR Absorption Coefficients for the Quantification of Water in Hydrous Ringwoodite

    NASA Astrophysics Data System (ADS)

    Thomas, Sylvia-Monique; Jacobsen, Steven D.; Bina, Craig R.; Smyth, Joseph R.; Frost, Daniel J.

    2010-05-01

    Raman spectroscopy, combined with the 'Comparator technique' has been developed to determine water contents ranging from a few wt ppm to wt% in glasses and nominally anhydrous minerals including garnets, olivine, and SiO2 polymorphs (Thomas et al. 2009). The routine is one promising example of quantification tools to determine mineral specific molar absorption coefficients (ɛ) for IR spectroscopy. Mineral specific absorption coefficients are required because general IR calibrations do not necessarily apply to minerals with water incorporated as hydroxyl point defects. Here we utilize the 'Comparator technique' to provide ɛ-values for a set of synthetic Fe-free (Fo100) and Fe-bearing (Fo90, Fo87, Fo83, Fo60) ringwoodites, as well as for γ-Mg2GeO4. Ringwoodite is considered one of the major phases of the Earth's lower transition zone (520-660 km depth) and the knowledge of its absolute water storage capacity is essential for modeling the Earth's deep water cycle. Samples were synthesized at variable P-T conditions in a multi-anvil press and cover a range of OH contents. Single-crystals were characterized using X-ray diffraction and IR spectroscopy. Mineral specific IR absorption coefficients were calculated from independently determined water contents from Raman spectroscopy. Unpolarized IR spectra of Mg-ringwoodite show broad absorption features in the OH region with band maxima at ~2350, 2538, 3130, 3172, 3598 and 3688 cm-1. In the spectra of Fe-bearing ringwoodite and γ-Mg2GeO4 the maxima of the main OH band are shifted to 3244 cm-1 (Fo60) and 3207 cm-1, respectively. For Mg-ringwoodite with the mean wavenumber (area-weighted average of the peak position) of 3170 cm-1 an ɛ-value of 191500 ± 38300 L cm-2/ molH2O was determined. For the ringwoodites with Fo90, Fo87 and Fo83 composition and the mean wavenumbers of 3229 cm-1, 3252 cm-1 and 3163 cm-1 values of 123600 ± 24700 L cm-2/ molH2O, 176300 ± 52900 L cm-2/ molH2O and 155000 ± 46500 L cm-2/ molH2O were

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

    NASA Astrophysics Data System (ADS)

    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.

  13. Photodissociation Spectroscopy of Cold Protonated Synephrine: Surprising Differences between IR-UV Hole-Burning and IR Photodissociation Spectroscopy of the O-H and N-H Modes.

    PubMed

    Nieuwjaer, N; Desfrançois, C; Lecomte, F; Manil, B; Soorkia, S; Broquier, M; Grégoire, G

    2018-04-19

    We report the UV and IR photofragmentation spectroscopies of protonated synephrine in a cryogenically cooled Paul trap. Single (UV or IR) and double (UV-UV and IR-UV) resonance spectroscopies have been performed and compared to quantum chemistry calculations, allowing the assignment of the lowest-energy conformer with two rotamers depending on the orientation of the phenol hydroxyl (OH) group. The IR-UV hole burning spectrum exhibits the four expected vibrational modes in the 3 μm region, i.e., the phenol OH, C β -OH, and two NH 2 + stretches. The striking difference is that, among these modes, only the free phenol OH mode is active through IRPD. The protonated amino group acts as a proton donor in the internal hydrogen bond and displays large frequency shifts upon isomerization expected during the multiphoton absorption process, leading to the so-called IRMPD transparency. More interestingly, while the C β -OH is a proton acceptor group with moderate frequency shift for the different conformations, this mode is still inactive through IRPD.

  14. IR Spectroscopy and Photo-Chemistry of Extraterrestrial Ices

    NASA Technical Reports Server (NTRS)

    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.

  15. Application of Fourier transform infrared (FT-IR) spectroscopy in determination of microalgal compositions.

    PubMed

    Meng, Yingying; Yao, Changhong; Xue, Song; Yang, Haibo

    2014-01-01

    Fourier transform infrared spectroscopy (FT-IR) was applied in algal strain screening and monitoring cell composition dynamics in a marine microalga Isochrysis zhangjiangensis during algal cultivation. The content of lipid, carbohydrate and protein of samples determined by traditional methods had validated the accuracy of FT-IR method. For algal screening, the band absorption ratios of lipid/amide I and carbo/amide I from FT-IR measurements allowed for the selection of Isochrysis sp. and Tetraselmis subcordiformis as the most potential lipid and carbohydrate producers, respectively. The cell composition dynamics of I. zhangjiangensis measured by FT-IR revealed the diversion of carbon allocation from protein to carbohydrate and neutral lipid when nitrogen-replete cells were subjected to nitrogen limitation. The carbo/amide I band absorption ratio had also been demonstrated to depict physiological status under nutrient stress in T. subcordiformis. FT-IR serves as a tool for the simultaneous measurement of lipid, carbohydrate, and protein content in cell. Copyright © 2013 Elsevier Ltd. All rights reserved.

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

    NASA Technical Reports Server (NTRS)

    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.

  17. Detecting infrared luminescence and non-chemical signaling of living cells: single cell mid-IR spectroscopy in cryogenic environments

    NASA Astrophysics Data System (ADS)

    Pereverzev, Sergey

    2017-02-01

    Many life-relevant interaction energies are in IR range, and it is reasonable to believe that some biochemical reactions inside cells can results in emission of IR photons. Cells can use this emission for non-chemical and non-electrical signaling. Detecting weak infrared radiation from live cells is complicated because of strong thermal radiation background and absorption of radiation by tissues. A microfluidic device with live cells inside a vacuum cryogenic environment should suppress this background, and thereby permit observation of live cell auto-luminescence or signaling in the IR regime. One can make IR-transparent windows not emitting in this range, so only the cell and a small amount of liquid around it will emit infrared radiation. Currently mid-IR spectroscopy of single cells requires the use of a synchrotron source to measure absorption or reflection spectra. Decreasing of thermal radiation background will allow absorption and reflection spectroscopy of cells without using synchrotron light. Moreover, cell auto-luminescence can be directly measured. The complete absence of thermal background radiation for cryogenically cooled samples allows the use IR photon-sensitive detectors and obtaining single molecule sensitivity in IR photo-luminescence measurements. Due to low photon energies, photo-luminescence measurements will be non-distractive for pressures samples. The technique described here is based upon US patent 9366574.

  18. Mid-IR absorption sensing of heavy water using a silicon-on-sapphire waveguide.

    PubMed

    Singh, Neetesh; Casas-Bedoya, Alvaro; Hudson, Darren D; Read, Andrew; Mägi, Eric; Eggleton, Benjamin J

    2016-12-15

    We demonstrate a compact silicon-on-sapphire (SOS) strip waveguide sensor for mid-IR absorption spectroscopy. This device can be used for gas and liquid sensing, especially to detect chemically similar molecules and precisely characterize extremely absorptive liquids that are difficult to detect by conventional infrared transmission techniques. We reliably measure concentrations up to 0.25% of heavy water (D2O) in a D2O-H2O mixture at its maximum absorption band at around 4 μm. This complementary metal-oxide-semiconductor (CMOS) compatible SOS D2O sensor is promising for applications such as measuring body fat content or detection of coolant leakage in nuclear reactors.

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

    ERIC Educational Resources Information Center

    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…

  20. Combined IR-Raman vs vibrational sum-frequency heterospectral correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Roy, Sandra; Beutier, Clémentine; Hore, Dennis K.

    2018-06-01

    Vibrational sum-frequency generation spectroscopy is a valuable probe of surface structure, particularly when the same molecules are present in one of the adjacent bulk solid or solution phases. As a result of the non-centrosymmetric requirement of SFG, the signal generated is a marker of the extent to which the molecules are ordered in an arrangement that breaks the up-down symmetry at the surface. In cases where the accompanying changes in the bulk are of interest in understanding and interpreting the surface structure, simultaneous analysis of the bulk IR absorption or bulk Raman scattering is helpful, and may be used in heterospectral surface-bulk two-dimensional correlation. We demonstrate that, in such cases, generating a new type of bulk spectrum that combines the IR and Raman amplitudes is a better candidate than the individual IR and Raman spectra for the purpose of correlation with the SFG signal.

  1. IR/THz Double Resonance Spectroscopy Approach for Remote Chemical Detection at Atmospheric Pressure

    NASA Astrophysics Data System (ADS)

    Tanner, Elizabeth A.; Phillips, Dane J.; De Lucia, Frank C.; Everitt, Henry O.

    2013-06-01

    A remote sensing methodology based on infrared/terahertz (IR/THz) double resonance (DR) spectroscopy is shown to overcome limitations traditionally associated with either IR or THz spectroscopic approaches for detecting trace gases in an atmosphere. The applicability of IR/THz DR spectroscopy is explored by estimating the IR and THz power requirements for detecting a 100 part-per-million-meter cloud of methyl fluoride, methyl chloride, or methyl bromide at ranges up to 1km in three atmospheric windows below 0.3 THz. These prototypical molecules are used to ascertain the dependence of the DR signal-to-noise ratio on IR and THz beam power. A line-tunable CO_2 laser with 100 ps pulse duration generates a DR signature in four rotational transitions on a time scale commensurate with collisional relaxations caused by atmospheric N_2 and O_2. A continuous wave THz beam is frequency tuned to probe one of these rotational transitions so that laser-induced absorption variations in the analyte cloud are detected as temporal power fluctuations synchronized with the laser pulses. A combination of molecule-specific physics and scenario-dependent atmospheric conditions are used to predict the signal-to-noise ratio (SNR) for detecting an analyte as a function of cloud column density. A methodology is presented by which the optimal IR/THz pump/probe frequencies are identified. These estimates show the potential for low concentration chemical detection in a challenging atmospheric scenario with currently available or near term hardware components.

  2. Hydrogen Bond Lifetimes and Energetics for Solute-Solvent Complexes Studied with 2D-IR Vibrational Echo Spectroscopy

    PubMed Central

    Zheng, Junrong; Fayer, Michael D.

    2008-01-01

    Weak π hydrogen bonded solute-solvent complexes are studied with ultrafast two dimensional infrared (2D-IR) vibrational echo chemical exchange spectroscopy, temperature dependent IR absorption spectroscopy, and density functional theory calculations. Eight solute-solvent complexes composed of a number of phenol derivatives and various benzene derivatives are investigated. The complexes are formed between the phenol derivative (solute) in a mixed solvent of the benzene derivative and CCl4. The time dependence of the 2D-IR vibrational echo spectra of the phenol hydroxyl stretch is used to directly determine the dissociation and formation rates of the hydrogen bonded complexes. The dissociation rates of the weak hydrogen bonds are found to be strongly correlated with their formation enthalpies. The correlation can be described with an equation similar to the Arrhenius equation. The results are discussed in terms of transition state theory. PMID:17373792

  3. Fusion of Ultraviolet-Visible and Infrared Transient Absorption Spectroscopy Data to Model Ultrafast Photoisomerization.

    PubMed

    Debus, Bruno; Orio, Maylis; Rehault, Julien; Burdzinski, Gotard; Ruckebusch, Cyril; Sliwa, Michel

    2017-08-03

    Ultrafast photoisomerization reactions generally start at a higher excited state with excess of internal vibrational energy and occur via conical intersections. This leads to ultrafast dynamics which are difficult to investigate with a single transient absorption spectroscopy technique, be it in the ultraviolet-visible (UV-vis) or infrared (IR) domain. On one hand, the information available in the UV-vis domain is limited as only slight spectral changes are observed for different isomers. On the other hand, the interpretation of vibrational spectra is strongly hindered by intramolecular relaxation and vibrational cooling. These limitations can be circumvented by fusing UV-vis and IR transient absorption spectroscopy data in a multiset multivariate curve resolution analysis. We apply this approach to describe the spectrodynamics of the ultrafast cis-trans photoisomerization around the C-N double bond observed for aromatic Schiff bases. Twisted intermediate states could be elucidated, and isomerization was shown to occur through a continuous complete rotation. More broadly, data fusion can be used to rationalize a vast range of ultrafast photoisomerization processes of interest in photochemistry.

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

    ERIC Educational Resources Information Center

    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)

  5. Ultrafast carrier dynamics of titanic acid nanotubes investigated by transient absorption spectroscopy.

    PubMed

    Wang, Li; Zhao, Hui; Pan, Lin Yun; Weng, Yu Xiang; Nakato, Yoshihiro; Tamai, Naoto

    2010-12-01

    Carrier dynamics of titanic acid nanotubes (phase of H2Ti2O5.H2O) deposited on a quartz plate was examined by visible/near-IR transient absorption spectroscopy with an ultraviolet excitation. The carrier dynamics of titanic acid nanotubes follows the fast trapping process which attributed to the intrinsic tubular structure, the relaxation of shallow trapped carriers and the recombination as a second-order kinetic process. Transient absorption of titanic acid nanotubes was dominated by the absorption of surface-trapped holes in visible region around 500 nm, which was proved by the faster decay dynamics in the presence of polyvinyl alcohol as a hole-scavenger. However, the slow relaxation of free carriers was much more pronounced in the TiO2 single crystals, as compared with the transient absorption spectra of titanic acid nanotubes under the similar excitation.

  6. Titanium-silicon oxide film structures for polarization-modulated infrared reflection absorption spectroscopy

    PubMed Central

    Dunlop, Iain E.; Zorn, Stefan; Richter, Gunther; Srot, Vesna; Kelsch, Marion; van Aken, Peter A.; Skoda, Maximilian; Gerlach, Alexander; Spatz, Joachim P.; Schreiber, Frank

    2010-01-01

    We present a titanium-silicon oxide film structure that permits polarization modulated infrared reflection absorption spectroscopy on silicon oxide surfaces. The structure consists of a ~6 nm sputtered silicon oxide film on a ~200 nm sputtered titanium film. Characterization using conventional and scanning transmission electron microscopy, electron energy loss spectroscopy, X-ray photoelectron spectroscopy and X-ray reflectometry is presented. We demonstrate the use of this structure to investigate a selectively protein-resistant self-assembled monolayer (SAM) consisting of silane-anchored, biotin-terminated poly(ethylene glycol) (PEG). PEG-associated IR bands were observed. Measurements of protein-characteristic band intensities showed that this SAM adsorbed streptavidin whereas it repelled bovine serum albumin, as had been expected from its structure. PMID:20418963

  7. Development of a Near-Ir Cavity Enhanced Absorption Spectrometer for the Detection of Atmospheric Oxidation Products and Organoamines

    NASA Astrophysics Data System (ADS)

    Eddingsaas, Nathan C.; Jewell, Breanna; Thurnherr, Emily

    2014-06-01

    An estimated 10,000 to 100,000 different compounds have been measured in the atmosphere, each one undergoes many oxidation reactions that may or may not degrade air quality. To date, the fate of even some of the most abundant hydrocarbons in the atmosphere is poorly understood. One difficulty is the detection of atmospheric oxidation products that are very labile and decompose during analysis. To study labile species under atmospheric conditions, a highly sensitive, non-destructive technique is needed. Here we describe a near-IR incoherent broadband cavity enhanced absorption spectroscopy (IBBCEAS) setup that we are developing to meet this end. We have chosen to utilize the near-IR, where vibrational overtone absorptions are observed, due to the clean spectral windows and better spectral separation of absorption features. In one spectral window we can simultaneously and continuously monitor the composition of alcohols, hydroperoxides, and carboxylic acids in an air mass. In addition, we have used our CEAS setup to detect organoamines. The long effective path length of CEAS allows for low detection limits, even of the overtone absorption features, at ppb and ppt levels.

  8. New High-Resolution Absorption Cross-Section Measurements of HCFC-142B in the Mid-Ir

    NASA Astrophysics Data System (ADS)

    Le Bris, Karine; Strong, Kimberly; Melo, Stella

    2009-06-01

    HCFC-142b (1-chloro-1,1-difluoroethane) is a temporary substitute for ozone-depleting chlorofluorocarbons (CFCs). However, due to its high absorption cross-sections in the mid-IR, HCFC-142b is also a highly potent greenhouse gas, now detectable from space by satellite missions. So far, the accuracy of the retrieval has been limited by the lack of reference data in a range of temperatures compatible with atmospheric observations. We present new absorption cross section measurements of HCFC-142b at high-resolution (0.02 cm^{-1}) from 223 K to 283 K in the 600 cm^{-1}- 4000 cm^{-1} spectral window. The composite spectra are calculated for each temperature from a set of acquisitions at different pressures by Fourier transform spectroscopy.

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

    PubMed

    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

    2016-02-17

    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.

  10. Potential Second-Harmonic Ghost Bands in Fourier Transform Infrared (FT-IR) Difference Spectroscopy of Proteins.

    PubMed

    Ito, Shota; Kandori, Hideki; Lorenz-Fonfria, Victor A

    2018-06-01

    Fourier transform infrared (FT-IR) difference absorption spectroscopy is a common method for studying the structural and dynamical aspects behind protein function. In particular, the 2800-1800 cm -1 spectral range has been used to obtain information about internal (deuterated) water molecules, as well as site-specific details about cysteine residues and chemically modified and artificial amino acids. Here, we report on the presence of ghost bands in cryogenic light-induced FT-IR difference spectra of the protein bacteriorhodopsin. The presence of these ghost bands can be particularly problematic in the 2800-1900 cm -1 region, showing intensities similar to O-D vibrations from water molecules. We demonstrate that they arise from second harmonics from genuine chromophore bands located in the 1400-850 cm -1 region, generated by double-modulation artifacts caused from reflections of the IR beam at the sample and at the cryostat windows back to the interferometer (inter-reflections). The second-harmonic ghost bands can be physically removed by placing an optical filter of suitable cutoff in the beam path, but at the cost of losing part of the multiplexing advantage of FT-IR spectroscopy. We explored alternatives to the use of optical filters. Tilting the cryostat windows was effective in reducing the intensity of the second harmonic artifacts but tilting the sample windows was not, presumably by their close proximity to the focal point of the IR beam. We also introduce a simple numerical post-processing approach that can partially, but not fully, correct for second-harmonic ghost bands in FT-IR difference spectra.

  11. Rapid identification of Chinese Sauce liquor from different fermentation positions with FT-IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Li, Changwen; Wei, Jiping; Zhou, Qun; Sun, Suqin

    2008-07-01

    FT-IR and two-dimensional correlation spectroscopy (2D-IR) technology were applied to discriminate Chinese Sauce liquor from different fermentation positions (top, middle and bottom of fermentation cellar) for the first time. The liquors at top, middle and bottom of fermentation cellar, possessed the characteristic peaks at 1731 cm -1, 1733 cm -1 and 1602 cm -1, respectively. In the 2D correlation infrared spectra, the differences were amplified. A strong auto-peak at 1725 cm -1 showed in the 2D spectra of the Top Liquor, which indicated that the liquor might contain some ester compounds. Different from Top Liquor, three auto-peaks at 1695, 1590 and 1480 cm -1 were identified in 2D spectra of Middle Liquor, which were the characteristic absorption of acid, lactate. In 2D spectra of Bottom Liquor, two auto-peaks at 1570 and 1485 cm -1 indicated that lactate was the major component. As a result, FT-IR and 2D-IR correlation spectra technology provided a rapid and effective method for the quality analysis of the Sauce liquor.

  12. Hybridized orbital states in spin-orbit coupled 3 d -5 d double perovskites studied by x-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Lee, Min-Cheol; Lee, Sanghyun; Won, C. J.; Lee, K. D.; Hur, N.; Chen, Jeng-Lung; Cho, Deok-Yong; Noh, T. W.

    2018-03-01

    We investigated the orbital hybridization mechanism in 3 d -5 d double perovskites (DPs) of La2CoIrO6 and La2CoPtO6 using x-ray absorption spectroscopy. It is clearly evidenced by O K -edge and Co K -edge x-ray absorption spectra that the Co 3 d orbitals hybridize not only with the half-filled Ir/Pt jeff states but also with the fully empty (unpolarized) Ir/Pt eg states in both DPs. The Co 3 d eg-Ir 5 d eg hybridization cannot contribute to the ferrimagnetic long-range order in La2CoIrO6 established by spin-selective Co 3 d t2 g-Ir 5 d jeff hybridization through the intermediate oxygen p state but could serve as an origin of paramagnetism. The strengths of such orbital hybridizations were found to be almost invariant to temperature, even far above the Curie temperature, implying persistent paramagnetism against the antiferromagnetic ordering in the spin-orbit entangled 3 d -5 d DPs.

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

    PubMed Central

    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. Potential-dependent recombination kinetics of photogenerated electrons in n- and p-type GaN photoelectrodes studied by time-resolved IR absorption spectroscopy.

    PubMed

    Yamakata, Akira; Yoshida, Masaaki; Kubota, Jun; Osawa, Masatoshi; Domen, Kazunari

    2011-07-27

    Recombination kinetics of photogenerated electrons in n-type and p-type GaN photoelectrodes active for H(2) and O(2) evolution, respectively, from water was examined by time-resolved IR absorption (TR-IR) spectroscopy. Illumination of a GaN film with UV pulse (355 nm and 6 ns in duration) gives transient interference spectra in both transmittance and reflection modes. Simulation shows that the interference spectra are caused by photogenerated electrons. We observed that recombination in the microsecond region is greatly affected by the applied potentials, the lifetime becoming longer at negative and positive potentials for n- and p-type GaN electrodes, respectively. There is a good correlation between potential dependence of the steady-state reaction efficiency and that of the number of surviving electrons in the millisecond region. We also performed potential jump measurement to examine the shift in Fermi level by photogenerated charge carriers. In the case of n-type GaN, the electrode potential jumps to the negative side by accumulation of electrons in the bulk. However, in the case of p-type GaN, the electrode potential first jumps to the negative side within 20 μs and gradually shifts to the positive side in a few milliseconds, while the number of charge carriers is constant at >0.2 ms. This two-step process is ascribed to electron transport from the bulk to the surface of GaN, because the electrode potential is sensitive to the number of electrons in the bulk. The results confirm that TR-IR combined with potential jump measurement provides useful information for understanding the behavior of charge carriers in photoelectrochemical systems.

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

    NASA Astrophysics Data System (ADS)

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

    2006-05-01

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

  16. Intrinsic Raman spectroscopy for quantitative biological spectroscopy Part II

    PubMed Central

    Bechtel, Kate L.; Shih, Wei-Chuan; Feld, Michael S.

    2009-01-01

    We demonstrate the effectiveness of intrinsic Raman spectroscopy (IRS) at reducing errors caused by absorption and scattering. Physical tissue models, solutions of varying absorption and scattering coefficients with known concentrations of Raman scatterers, are studied. We show significant improvement in prediction error by implementing IRS to predict concentrations of Raman scatterers using both ordinary least squares regression (OLS) and partial least squares regression (PLS). In particular, we show that IRS provides a robust calibration model that does not increase in error when applied to samples with optical properties outside the range of calibration. PMID:18711512

  17. Composite Reflective Absorptive IR-Blocking Filters Embedded in Metamaterial Antireflection Coated Silicon

    NASA Technical Reports Server (NTRS)

    Munson, C. D.; Choi, S. K.; Coughlin, K. P.; McMahon, J. J.; Miller, K. H.; Page, L. A.; Wollack, E. J.

    2017-01-01

    Infrared (IR)-blocking filters are crucial for controlling the radiative loading on cryogenic systems and for optimizing the sensitivity of bolometric detectors in the far-IR. We present a new IR filter approach based on a combination of patterned frequency-selective structures on silicon and a thin (2575 micron thick) absorptive composite based on powdered reststrahlen absorbing materials. For a 300 K blackbody, this combination reflects approximately 50% of the incoming light and blocks greater than.99.8% of the total power with negligible thermal gradients and excellent low-frequency transmission. This allows a reduction in the IR thermal loading to negligible levels in a single cold filter. These composite filters are fabricated on silicon substrates, which provide excellent thermal transport laterally through the filter and ensure that the entire area of the absorptive filter stays near the bath temperature. A metamaterial antireflection coating cut into these substrates reduces in-band reflections to below 1%, and the in-band absorption of the powder mix is below 1% for signal bands below 750 GHz. This type of filter can be directly incorporated into silicon refractive optical elements.

  18. Applications of absorption spectroscopy using quantum cascade lasers.

    PubMed

    Zhang, Lizhu; Tian, Guang; Li, Jingsong; Yu, Benli

    2014-01-01

    Infrared laser absorption spectroscopy (LAS) is a promising modern technique for sensing trace gases with high sensitivity, selectivity, and high time resolution. Mid-infrared quantum cascade lasers, operating in a pulsed or continuous wave mode, have potential as spectroscopic sources because of their narrow linewidths, single mode operation, tunability, high output power, reliability, low power consumption, and compactness. This paper reviews some important developments in modern laser absorption spectroscopy based on the use of quantum cascade laser (QCL) sources. Among the various laser spectroscopic methods, this review is focused on selected absorption spectroscopy applications of QCLs, with particular emphasis on molecular spectroscopy, industrial process control, combustion diagnostics, and medical breath analysis.

  19. Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy

    NASA Astrophysics Data System (ADS)

    Qu, Lei; Chen, Jian-bo; Zhang, Gui-Jun; Sun, Su-qin; Zheng, Jing

    2017-03-01

    As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p = 0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR.

  20. Non-destructive plant health sensing using absorption spectroscopy

    NASA Technical Reports Server (NTRS)

    Bledsoe, Jim; Manukian, Ara; Pearce, Michael; Weiss, Lee

    1988-01-01

    The sensor group of the 1988 EGM 4001 class, working on NASA's Controlled Ecological Life Support Systems (CELSS) project, investigated many different plant health indicators and the technologies used to test them. The project selected by the group was to measure chlorophyll levels using absorption spectroscopy. The spectrometer measures the amount of chlorophyll in a leaf by measuring the intensity of light of a specific wavelength that is passed through a leaf. The three wavelengths of light being used corresponded to the near-IR absorption peaks of chlorophyll a, chlorophyll b, and chlorophyll-free structures. Experimentation showed that the sensor is indeed measuring levels of chlorophyll a and b and their changes before the human eye can see any changes. The detector clamp causes little damage to the leaf and will give fairly accurate readings on similar locations on a leaf, freeing the clamp from having to remain on the same spot of a leaf for all measurements. External light affects the readings only slightly so that measurements may be taken in light or dark environments. Future designs and experimentation will concentrate on reducing the size of the sensor and adapting it to a wider range of plants.

  1. Simultaneous multi-beam planar array IR (pair) spectroscopy

    DOEpatents

    Elmore, Douglas L.; Rabolt, John F.; Tsao, Mei-Wei

    2005-09-13

    An apparatus and method capable of providing spatially multiplexed IR spectral information simultaneously in real-time for multiple samples or multiple spatial areas of one sample using IR absorption phenomena requires no moving parts or Fourier Transform during operation, and self-compensates for background spectra and degradation of component performance over time. IR spectral information and chemical analysis of the samples is determined by using one or more IR sources, sampling accessories for positioning the samples, optically dispersive elements, a focal plane array (FPA) arranged to detect the dispersed light beams, and a processor and display to control the FPA, and display an IR spectrograph. Fiber-optic coupling can be used to allow remote sensing. Portability, reliability, and ruggedness is enhanced due to the no-moving part construction. Applications include determining time-resolved orientation and characteristics of materials, including polymer monolayers. Orthogonal polarizers may be used to determine certain material characteristics.

  2. Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy.

    PubMed

    Qu, Lei; Chen, Jian-Bo; Zhang, Gui-Jun; Sun, Su-Qin; Zheng, Jing

    2017-03-05

    As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p=0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR. Copyright © 2016 Elsevier B.V. All rights reserved.

  3. Thermal behavior of J-aggregates in a Langmuir-Blodgett film of pure merocyanine dye investigated by UV-visible and IR absorption spectroscopy.

    PubMed

    Hirano, Yoshiaki; Tateno, Shinsuke; Maio, Ari; Ozaki, Yukihiro

    2009-03-05

    We have characterized the structure of J-aggregate in a Langmuir-Blodgett film of pure merocyanine dye (MS18) fabricated under an aqueous subphase containing a cadmium ion (Cd2+) and have investigated its thermal behavior by UV-visible and IR absorption spectroscopy in the range from 25 to 250 degrees C with a continuous scan. The results of both UV-visible and IR absorption spectra indicate that temperature-dependent changes in the MS18 aggregation state in the pure MS18 system are closely and mildly linked with the MS18 intramolecular charge transfer and the behavior of the packing, orientation, conformation, and thermal mobility of MS18 hydrocarbon chain, respectively. The J-aggregate in the pure MS18 system dissociates from 25 to 150 degrees C, and the dissociation temperature at 150 degrees C is higher by 50 degrees C than that in the previous MS18- arachidic acid (C20) binary system. The lower dissociation temperature in the binary system originates from the fact that temperature-dependent structural disorder of cadmium arachidate (CdC20), being phase-separated from MS18, has an influence on the dissociation of J-aggregate. From 160 to 180 degrees C, thermally induced blue-shifted bands, caused by the oligomeric MS18 aggregation, appear at around 520 nm in the pure MS18 system by contraries, regardless of the lack of driving force by the melting phenomenon of CdC20. The temperature at which the 520 nm bands occur is in good agreement with the melting point (160 degrees C) of hydrocarbon chain in MS18 with Cd2+, whereas its chromophore part is clearly observed to melt near 205 degrees C by UV-visible spectra. Therefore, it is suggested that the driving force that induces the 520 nm band in the pure MS18 system arises from the partial melting of hydrocarbon chain in MS18 with Cd2+.

  4. Infrared absorption spectroscopy and sensing of protein monolayers using high performance enhancing substrates and a mobile phone (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Dana, Aykutlu; Ayas, Sencer; Bakan, Gokhan; Ozgur, Erol; Guner, Hasan; Celebi, Kemal

    2016-09-01

    Infrared absorption spectroscopy has greatly benefited from the electromagnetic field enhancement offered by plasmonic surfaces. However, because of the localized nature of plasmonic fields, such field enhancements are limited to nm-scale volumes. Here, we demonstrate that a relatively small, but spatially-uniform field enhancement can yield a superior infrared detection performance compared to the plasmonic field enhancement exhibited by optimized infrared nanoantennas. A specifically designed CaF2/Al thin film surface is shown to enable observation of stronger vibrational signals from the probe material, with wider bandwidth and a deeper spatial extent of the field enhancement as compared to optimized plasmonic surfaces. It is demonstrated that the surface structure presented here can enable chemically specific and label-free detection of organic monolayers using surface enhanced infrared spectroscopy. Also, a low cost hand held infrared absorption measurement setup is demonstrated using a miniature bolometric sensor and a mobile phone. A specifically designed grating in combination with an IR light source yields an IR spectrometer covering 7-12 um range, with about 100 cm-1 resolution. Combining the enhancing substrates with the spectroscopy setup, low cost, high sensitivity mobile infrared sensing is enabled. The results have implications in homeland security and environmental monitoring as well as chemical analysis.

  5. Attosecond XUV absorption spectroscopy of doubly excited states in helium atoms dressed by a time-delayed femtosecond infrared laser

    NASA Astrophysics Data System (ADS)

    Yang, Z. Q.; Ye, D. F.; Ding, Thomas; Pfeifer, Thomas; Fu, L. B.

    2015-01-01

    In the present paper, we investigate the time-resolved transient absorption spectroscopy of doubly excited states of helium atoms by solving the time-dependent two-electron Schrödinger equation numerically based on a one-dimensional model. The helium atoms are subjected to an extreme ultraviolet (XUV) attosecond pulse and a time-delayed infrared (IR) few-cycle laser pulse. A superposition of doubly excited states populated by the XUV pulse is identified, which interferes with the direct ionization pathway leading to Fano resonance profiles in the photoabsorption spectrum. In the presence of an IR laser, however, the Fano line profiles are strongly modified: A shifting, splitting, and broadening of the original absorption lines is observed when the XUV attosecond pulse and infrared few-cycle laser pulse overlap in time, which is in good agreement with recent experimental results. At certain time delays, we observe symmetric Lorentz, inverted Fano profiles, and even negative absorption cross sections indicating that the XUV light can be amplified during the interaction with atoms. We further prove that the above pictures are general for different doubly excited states by suitably varying the frequency of the IR field to coherently couple the corresponding states.

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

    PubMed

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

    2015-07-07

    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.

  7. Concepts for compact mid-IR spectroscopy in photochemistry

    NASA Astrophysics Data System (ADS)

    Cu-Nguyen, Phuong-Ha; Wang, Ziyu; Zappe, Hans

    2016-11-01

    Mid-infrared (IR) spectroscopy, typically 3 to 5 µm, is often the technology of choice to monitor the interaction between and concentration of molecules during photochemical reactions. However, classical mid-IR spectrometers are bulky, complex and expensive, making them unsuitable for use in the miniaturized microreactors increasingly being employed for chemical synthesis. We present here the concept for an ultra-miniaturized mid-IR spectrometer directly integrated onto a chemical microreactor to monitor the chemical reaction. The spectrometer is based on micro-machined Fabry-Perot resonator filters realized using pairs of Bragg mirrors to achieve a high spectral resolution. The fabrication of the optical filters is outlined and the measurement of transmittance spectra in the mid-IR range show a good agreement with theory and are thus promising candidates for a fully integrated system.

  8. Ethylene polymerization on a SiH4-modified Phillips catalyst: detection of in situ produced α-olefins by operando FT-IR spectroscopy.

    PubMed

    Barzan, Caterina; Groppo, Elena; Quadrelli, Elsje Alessandra; Monteil, Vincent; Bordiga, Silvia

    2012-02-21

    Ethylene polymerization on a model Cr(II)/SiO(2) Phillips catalyst modified with gas phase SiH(4) leads to a waxy product containing a bimodal MW distribution of α-olefins (M(w) < 3000 g mol(-1)) and a highly branched polyethylene, LLDPE (M(w) ≈ 10(5) g mol(-1), T(m) = 123 °C), contrary to the unmodified catalyst which gives a linear and more dense PE, HDPE (M(w) = 86,000 g mol(-1) (PDI = 7), T(m) = 134 °C). Pressure and temperature resolved FT-IR spectroscopy under operando conditions (T = 130-230 K) allows us to detect α-olefins, and in particular 1-hexene and 1-butene (characteristic IR absorption bands at 3581-3574, 1638 and 1598 cm(-1)) as intermediate species before their incorporation in the polymer chains. The polymerization rate is estimated, using time resolved FT-IR spectroscopy, to be 7 times higher on the SiH(4)-modified Phillips catalyst with respect to the unmodified one.

  9. Nanosecond step-scan FT-infrared absorption spectroscopy in photochemistry and catalysis

    NASA Astrophysics Data System (ADS)

    Frei, H.

    1998-06-01

    Time-resolved step-scan FT-IR absorption spectroscopy has been expanded to a resolution of 20 nanosecond. Following a description of the experimental set-up, applications in four research areas are presented. In the first project, we discuss a reversible isomerization, namely the bacteriorhodopsin photocycle. Main results are the discovery of 2 processes with distinct kinetics on the nanosecond time scale not detected by previous spectroscopic techniques, and observation of an instantaneous response of the protein environment to chromophore dynamics within the nanosecond laser pulse duration. In a second project, alkane C-H bond activation by a transition metal complex in room temperature solution is investigated and the first measurement of the formation of a C-H insertion product reported (alkyl hydride). Then, a nanosecond study of a pericyclic reaction, the ring-opening of cyclohexadiene, is discussed. The fourth example describes the first observation of a transient molecule in a zeolite matrix, a triplet excited quinone, by time-resolved infrared spectroscopy.

  10. FT-IR spectroscopy combined with DFT calculation to explore solvent effects of vinyl acetate

    NASA Astrophysics Data System (ADS)

    Chen, Yi; Zhang, Hui; Liu, Qing

    The infrared vibration frequencies of vinyl acetate (VAc) in 18 different solvents were theoretically computed at Density Function Theory (DFT) B3LYP/6-311G* level based on Polarizable Continuum Model (PCM) and experimentally recorded by FT-IR spectroscopy. The solvent-induced long-range bulk electrostatic solvation free energies of VAc (ΔGelec) were calculated by the SMD model. The Cdbnd O stretching vibration frequencies of VAc were utilized as a measure of the chemical reactivities of the Cdbnd C group in VAc. The calculated and experimental Cdbnd O stretching vibration frequencies of VAc (νcal(Cdbnd O) and νexp(Cdbnd O)) were correlated with empirical solvent parameters including the KBM equation, the Swain equation and the linear solvation energy relationships (LSER). Through ab initio calculation, assignments of the two Cdbnd O absorption bands of VAc in alcohol solvents were achieved. The PCM, SMD and ab initio calculation offered supporting evidence to explain the FT-IR experimental observations from differing aspects.

  11. Time-resolved diode laser infrared absorption spectroscopy of the nascent HCl in the infrared laser chemistry of 1,2-dichloro-1,1-difluoroethane

    NASA Astrophysics Data System (ADS)

    Dietrich, Peter; Quack, Martin; Seyfang, George

    1990-04-01

    The IR multiphoton excitation and the frequency, fluence and intensity dependence of the IR-laser chemical yields of CF 2ClCH 2Cl have been studied in the fluence range of 1 to 10 J cm -2 yielding a steady-state constant k(st)/ I=0.74×10 6 s -1 MW -1 cm 2 which is approximately independent of intensity. Time-resolved IR absorption spectroscopy with diode laser sources has been used to observe the nascent HCl during the first few 100 ns indicating a population inversion between the levels ν=1, J=4 and ν=2, J=5. At low reactant pressures ( p⩽10 Pa) the time-resolved measurement gives a steady-state rate constant consistent with the theoretical result adjusted to the static yield measurements. The capability of state-selective and time-resolved IR spectroscopy is thus demonstrated, giving real-time determinations of rate constants.

  12. Microstructures as IR-sensors with Staphylococcus aureus bacteria

    NASA Astrophysics Data System (ADS)

    Baikova, T. V.; Danilov, P. A.; Gonchukov, S. A.; Yermachenko, V. M.; Ionin, A. A.; Khmelnitskii, R. A.; Kudryashov, S. I.; Nguyen, T. T. H.; Rudenko, A. A.; Saraeva, I. N.; Svistunova, T. S.; Zayarny, D. A.

    2017-09-01

    Using a micro-hole grating in a supported silver film as a laser-fabricated novel optical platform for surface-enhanced IR absoprtion/reflection spectroscopy, characteristic absorption bands of Staphylococcus aureus, especially - its buried carotenoid fragments - were detected in FT-IR spectra with 10-fold analytical enhancement, paving the way to spectral express-identification of the pathogenic microorganisms.

  13. Using IR spectroscopy to determine biodiesel conversion

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

    Tirla, Cornelia; Dooling, Thomas; Smith, Rachel B.

    This project’s aim was to develop a way to use Infrared (IR) Spectroscopy to determine the extent of the conversion of oil to biodiesel produced during a typical transesterification process. The most reliable method of biodiesel analysis is gas chromatography with flame ionization detector (GC-FID) analysis. This analysis is not ideal for the educational or field applications since it is time intensive and requires expensive, specialized equipment. The use of the FT-IR is faster and more affordable. A calibration curve was created by comparing data on the purity of biodiesel samples obtained from the GC-FID analysis to the ratio ofmore » the absorbances at 1197 cm -1 to 1166 cm -1 from the FT-IR spectrum. For field application, a similar method was developed using a portable IR spectrometer, the InfraSpecTM VFA-IR spectrometer. As a result, the data collected gave a good linear fit for % purity of the samples and can be used as a method for monitoring the conversion of different types of oils to biodiesel and determining the purity of biodiesel produced from oil.« less

  14. Using IR spectroscopy to determine biodiesel conversion

    DOE PAGES

    Tirla, Cornelia; Dooling, Thomas; Smith, Rachel B.; ...

    2013-01-01

    This project’s aim was to develop a way to use Infrared (IR) Spectroscopy to determine the extent of the conversion of oil to biodiesel produced during a typical transesterification process. The most reliable method of biodiesel analysis is gas chromatography with flame ionization detector (GC-FID) analysis. This analysis is not ideal for the educational or field applications since it is time intensive and requires expensive, specialized equipment. The use of the FT-IR is faster and more affordable. A calibration curve was created by comparing data on the purity of biodiesel samples obtained from the GC-FID analysis to the ratio ofmore » the absorbances at 1197 cm -1 to 1166 cm -1 from the FT-IR spectrum. For field application, a similar method was developed using a portable IR spectrometer, the InfraSpecTM VFA-IR spectrometer. As a result, the data collected gave a good linear fit for % purity of the samples and can be used as a method for monitoring the conversion of different types of oils to biodiesel and determining the purity of biodiesel produced from oil.« less

  15. [The study of CO2 cavity enhanced absorption and highly sensitive absorption spectroscopy].

    PubMed

    Pei, Shi-Xin; Gao, Xiao-Ming; Cui, Fen-Ping; Huang, Wei; Shao, Jie; Fan, Hong; Zhang, Wei-Jun

    2005-12-01

    Cavity enhanced absorption spectroscopy (CEAS) is a new spectral technology that is based on the cavity ring down absorption spectroscopy. In the present paper, a DFB encapsulation narrow line width tunable diode laser (TDL) was used as the light source. At the center output, the TDL radiation wavelength was 1.573 microm, and an optical cavity, which consisted of two high reflectivity mirrors (near 1.573 microm, the mirror reflectivity was about 0.994%), was used as a sample cell. A wavemeter was used to record the accurate frequency of the laser radiation. In the experiment, the method of scanning the optical cavity to change the cavity mode was used, when the laser frequency was coincident with one of the cavity mode; the laser radiation was coupled into the optical cavity and the detector could receive the light signals that escaped the optical cavity. As a result, the absorption spectrum of carbon dioxide weak absorption at low pressure was obtained with an absorption intensity of 1.816 x 10(-23) cm(-1) x (molecule x cm(-2)(-1) in a sample cell with a length of only 33.5 cm. An absorption sensitivity of about 3.62 x 10(-7) cm(-1) has been achieved. The experiment result indicated that the cavity enhanced absorption spectroscopy has the advantage of high sensivity, simple experimental setup, and easy operation.

  16. Discrimination of Chinese Sauce liquor using FT-IR and two-dimensional correlation IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Sun, Su-Qin; Li, Chang-Wen; Wei, Ji-Ping; Zhou, Qun; Noda, Isao

    2006-11-01

    We applied the three-step IR macro-fingerprint identification method to obtain the IR characteristic fingerprints of so-called Chinese Sauce liquor (Moutai liquor and Kinsly liquor) and a counterfeit Moutai. These fingerprints can be used for the identification and discrimination of similar liquor products. The comparison of their conventional IR spectra, as the first step of identification, shows that the primary difference in Sauce liquor is the intensity of characteristic peaks at 1592 and 1225 cm -1. The comparison of the second derivative IR spectra, as the second step of identification, shows that the characteristic absorption in 1400-1800 cm -1 is substantially different. The comparison of 2D-IR correlation spectra, as the third and final step of identification, can discriminate the liquors from another direction. Furthermore, the method was successfully applied to the discrimination of a counterfeit Moutai from the genuine Sauce liquor. The success of the three-step IR macro-fingerprint identification to provide a rapid and effective method for the identification of Chinese liquor suggests the potential extension of this technique to the identification and discrimination of other wine and spirits, as well.

  17. Discrimination of Fritillary according to geographical origin with Fourier transform infrared spectroscopy and two-dimensional correlation IR spectroscopy.

    PubMed

    Hua, Rui; Sun, Su-Qin; Zhou, Qun; Noda, Isao; Wang, Bao-Qin

    2003-09-19

    Fritillaria is a traditional Chinese herbal medicine for eliminating phlegm and relieving a cough with a long history in China and some other Asian countries. The objective of this study is to develop a nondestructive and accurate method to discriminate Fritillaria of different geographical origins, which is a troublesome work by existing analytical methods. We conducted a systematic study on five kinds of Fritillaria by Fourier transform infrared spectroscopy, second derivative infrared spectroscopy, and two-dimensional (2D) correlation infrared spectroscopy under thermal perturbation. Because Fritillaria consist of a large amount of starch, the conventional IR spectra of different Fritillaria only have very limited spectral feature differences. Based on these differences, we can separate different Fritillaria to a limited extent, but this method was deemed not very practical. The second derivative IR spectra of Fritillaria could enhance spectrum resolution, amplify the differences between the IR spectra of different Fritillaria, and provide some dissimilarity in their starch content, when compared with the spectrum of pure starch. Finally, we applied thermal perturbation to Fritillaria and analyzed the resulting spectra by the 2D correlation method to distinguish different Fritillaria easily and clearly. The distinction of very similar Fritillaria was possible because the spectral resolution was greatly enhanced by the 2D correlation spectroscopy. In addition, with the dynamic information of molecular structure provided by 2D correlation IR spectra, we studied the differences in the stability of active components of Fritillaria. The differences embodied mainly on the intensity ratio of the auto-peak at 985 cm(-1) and other auto-peaks. The 2D correlation IR spectroscopy (2D IR) of Fritillaria can be a new and powerful method to discriminate Fritillaria.

  18. OH absorption spectroscopy in a flame using spatial heterodyne spectroscopy

    NASA Astrophysics Data System (ADS)

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

    2007-12-01

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

  19. UV-VIS absorption spectroscopy: Lambert-Beer reloaded

    NASA Astrophysics Data System (ADS)

    Mäntele, Werner; Deniz, Erhan

    2017-02-01

    UV-VIS absorption spectroscopy is used in almost every spectroscopy laboratory for routine analysis or research. All spectroscopists rely on the Lambert-Beer Law but many of them are less aware of its limitations. This tutorial discusses typical problems in routine spectroscopy that come along with technical limitations or careless selection of experimental parameters. Simple rules are provided to avoid these problems.

  20. Collison-Induced Absorption of Oxygen Molecule as Studied by High Sensitivity Spectroscopy

    NASA Astrophysics Data System (ADS)

    Kashihara, Wataru; Shoji, Atsushi; Kawai, Akio

    2017-06-01

    Oxygen dimol is transiently generated when two oxygen molecules collide. At this short period, the electron clouds of molecules are distorted and some forbidden transition electronic transitions become partially allowed. This transition is called CIA (Collision-induced absorption). There are several CIA bands appearing in the spectral region from UV to near IR. Absorption of solar radiation by oxygen dimol is a small but significant part of the total budget of incoming shortwave radiation. However, a theory predicting the lineshape of CIA is still under developing. In this study, we measured CIA band around 630 nm that is assigned to optical transition, a^{1}Δ_{g}(v=0):a^{1}Δ_{g}(v=0)-X^{3}Σ_{g}^{-}(v=0):X^{3}Σ_{g}^{-}(v=0) of oxygen dimol. CRDS(Cavity Ring-down Spectroscopy) was employed to measure weak absorption CIA band of oxygen. Laser beam around 630 nm was generated by a dye laser that was pumped by a YAG Laser. Multiple reflection of the probe light was performed within a vacuum chamber that was equipped with two high reflective mirrors. We discuss the measured line shape of CIA on the basis of collision pair model.

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

    NASA Technical Reports Server (NTRS)

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

    2017-01-01

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

  2. Simultaneous optimization method for absorption spectroscopy postprocessing.

    PubMed

    Simms, Jean M; An, Xinliang; Brittelle, Mack S; Ramesh, Varun; Ghandhi, Jaal B; Sanders, Scott T

    2015-05-10

    A simultaneous optimization method is proposed for absorption spectroscopy postprocessing. This method is particularly useful for thermometry measurements based on congested spectra, as commonly encountered in combustion applications of H2O absorption spectroscopy. A comparison test demonstrated that the simultaneous optimization method had greater accuracy, greater precision, and was more user-independent than the common step-wise postprocessing method previously used by the authors. The simultaneous optimization method was also used to process experimental data from an environmental chamber and a constant volume combustion chamber, producing results with errors on the order of only 1%.

  3. Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High-Energy X-ray Scattering and EXAFS Spectroscopy.

    PubMed

    Yang, Ke R; Matula, Adam J; Kwon, Gihan; Hong, Jiyun; Sheehan, Stafford W; Thomsen, Julianne M; Brudvig, Gary W; Crabtree, Robert H; Tiede, David M; Chen, Lin X; Batista, Victor S

    2016-05-04

    The solution structures of highly active Ir water-oxidation catalysts are elucidated by combining density functional theory, high-energy X-ray scattering (HEXS), and extended X-ray absorption fine structure (EXAFS) spectroscopy. We find that the catalysts are Ir dimers with mono-μ-O cores and terminal anionic ligands, generated in situ through partial oxidation of a common catalyst precursor. The proposed structures are supported by (1)H and (17)O NMR, EPR, resonance Raman and UV-vis spectra, electrophoresis, etc. Our findings are particularly valuable to understand the mechanism of water oxidation by highly reactive Ir catalysts. Importantly, our DFT-EXAFS-HEXS methodology provides a new in situ technique for characterization of active species in catalytic systems.

  4. Electrochemical and Infrared Absorption Spectroscopy Detection of SF₆ Decomposition Products.

    PubMed

    Dong, Ming; Zhang, Chongxing; Ren, Ming; Albarracín, Ricardo; Ye, Rixin

    2017-11-15

    Sulfur hexafluoride (SF₆) gas-insulated electrical equipment is widely used in high-voltage (HV) and extra-high-voltage (EHV) power systems. Partial discharge (PD) and local heating can occur in the electrical equipment because of insulation faults, which results in SF₆ decomposition and ultimately generates several types of decomposition products. These SF₆ decomposition products can be qualitatively and quantitatively detected with relevant detection methods, and such detection contributes to diagnosing the internal faults and evaluating the security risks of the equipment. At present, multiple detection methods exist for analyzing the SF₆ decomposition products, and electrochemical sensing (ES) and infrared (IR) spectroscopy are well suited for application in online detection. In this study, the combination of ES with IR spectroscopy is used to detect SF₆ gas decomposition. First, the characteristics of these two detection methods are studied, and the data analysis matrix is established. Then, a qualitative and quantitative analysis ES-IR model is established by adopting a two-step approach. A SF₆ decomposition detector is designed and manufactured by combining an electrochemical sensor and IR spectroscopy technology. The detector is used to detect SF₆ gas decomposition and is verified to reliably and accurately detect the gas components and concentrations.

  5. Molecular orientation in aligned electrospun polyimide nanofibers by polarized FT-IR spectroscopy.

    PubMed

    Yang, Haoqi; Jiang, Shaohua; Fang, Hong; Hu, Xiaowu; Duan, Gaigai; Hou, Haoqing

    2018-07-05

    Quantitative explanation on the improved mechanical properties of aligned electrospun polyimide (PI) nanofibers as the increased imidization temperatures is highly required. In this work, polarized FT-IR spectroscopy is applied to solve this problem. Based on the polarized FT-IR spectroscopy and the molecular model in the fibers, the length of the repeat unit of PI molecule, the angle between the fiber axis and the symmetric stretching direction of carbonyl group on the imide ring, and the angle between the PI molecular axis and fiber axis are all investigated. The Mark-Howink equation is used to calculate the number-average molar mass of PI molecules. The orientation states of PI molecules in the electrospun nanofibers are studied from the number-average molar mass of PI molecules and the average fiber diameter. Quantitative analysis of the orientation factor of PI molecules in the electrospun nanofibers is performed by polarized FT-IR spectroscopy. Copyright © 2018 Elsevier B.V. All rights reserved.

  6. UV-VIS absorption spectroscopy: Lambert-Beer reloaded.

    PubMed

    Mäntele, Werner; Deniz, Erhan

    2017-02-15

    UV-VIS absorption spectroscopy is used in almost every spectroscopy laboratory for routine analysis or research. All spectroscopists rely on the Lambert-Beer Law but many of them are less aware of its limitations. This tutorial discusses typical problems in routine spectroscopy that come along with technical limitations or careless selection of experimental parameters. Simple rules are provided to avoid these problems. Copyright © 2016 Elsevier B.V. All rights reserved.

  7. Helium broadened propane absorption cross sections in the far-IR

    NASA Astrophysics Data System (ADS)

    Wong, A.; Billinghurst, B.; Bernath, P. F.

    2017-09-01

    Infrared absorption spectra for pure and He broadened propane have been recorded in the far-IR region (650-1300 cm-1) at the Canadian Light Source (CLS) facility using either the synchrotron or internal glowbar source depending on the required resolution. The measurements were made for 4 temperatures in the range 202-292 K and for 3 pressures of He broadening gas up to 100 Torr. Infrared absorption cross sections are derived from the spectra and the integrated cross sections are within 10 % of the corresponding values from the Pacific Northwest National Laboratory (PNNL) for all temperatures and pressures.

  8. Diagnosis of Breast Cancer Based on FT-IR Spectroscopy

    NASA Astrophysics Data System (ADS)

    Venkatachalam, P.; Rao, L. Lakshmana; Kumar, N. Krishna; Jose, Anupama; Nazeer, Shaiju S.

    2008-11-01

    Breast cancer is one of the most important malignant forms of cancer and a great threat to life for women. In the present study, the spectral characteristics of human breast tissues in normal and cancerous state have been investigated by Fourier transform infrared (FT-IR) absorption spectroscopy in the spectral region from 4000 to 400 cm-1. Several spectral differences were detected in the frequency regions N-H stretching, C-H vibrations, amide bands and 900-1300 cm-1. The ratio of intensities of the bands of A3300/A3015 & A1650/A1550, A2924/A2853, A1080/A1236, A1204/A1650, A1055/A1467 and A1045/A1467 provide conformational changes of protein, lipids, nucleic acids, collagen, carbohydrates and glycogen respectively in the human breast tissues. There are obvious differences in the spectral features between normal and cancerous tissues because of changes in molecular compositions and structures that accompany the transformation from a normal to a cancerous state. The differences suggest that the spectral information are useful for the diagnosis of breast cancer and may serve as a basis for conformational changes in tissue components during carcinogenesis.

  9. Application of Fourier transform infrared (FT-IR) spectroscopy to the study of the modification of epoxidized sunflower oil by acrylation.

    PubMed

    Irinislimane, Ratiba; Belhaneche-Bensemra, Naima

    2012-12-01

    Commercial sunflower oil was epoxidized at the laboratory-scale. The epoxidized sunflower oil (ESFO) was modified following the acrylation reaction. Modification was carried out simultaneously using acrylic acid (AA) and triethylamine (TEA). To optimize the reaction conditions, the effects of four temperatures (40, 60, 80, and 100 °C), the ESFO:AA (100:100) ratio, and 0.2% TEA were investigated. The rate of conversion was analyzed with both FT-IR and titration of the oxirane ring. After that, the temperature with the highest conversion was selected and used throughout for all modification reactions. Then, four ratios (100:100, 100:90, 100:80, and 100:75) of ESFO:AA were analyzed at four different concentrations of TEA (0.2, 0.3, 0.4, and 0.5%) to determine the best estimate for both the ESFO:AA ratio and the catalyst concentration. Conversion rate was analyzed using FT-IR spectroscopy by measuring the concentrations of ester, carbonyl, and alcohol groups. Moreover, oxirane-ring concentration was estimated using the titration method (with gentian violet as indicator) and FT-IR spectroscopy (epoxy ring absorptions at 1270 cm(-1) and 877 cm(-1)). Based on conversion yield, the optimum ESFO:AA ratio corresponds to 100:80; the best temperature reaction was at 60 °C, and the best TEA concentration was 0.2%. The critical amounts of reactants needed to reach maximum conversion were established. The final acid value of the acrylated ESFO after washing (pH = 7) was 2.1 mg potassium hydroxide (KOH)·g(-1). All results show that FT-IR spectroscopy is a simple, low-cost, rapid method for investigating the kinetics of a reaction.

  10. Multiplexed absorption tomography with calibration-free wavelength modulation spectroscopy

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

    Cai, Weiwei; Kaminski, Clemens F., E-mail: cfk23@cam.ac.uk

    2014-04-14

    We propose a multiplexed absorption tomography technique, which uses calibration-free wavelength modulation spectroscopy with tunable semiconductor lasers for the simultaneous imaging of temperature and species concentration in harsh combustion environments. Compared with the commonly used direct absorption spectroscopy (DAS) counterpart, the present variant enjoys better signal-to-noise ratios and requires no baseline fitting, a particularly desirable feature for high-pressure applications, where adjacent absorption features overlap and interfere severely. We present proof-of-concept numerical demonstrations of the technique using realistic phantom models of harsh combustion environments and prove that the proposed techniques outperform currently available tomography techniques based on DAS.

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

    NASA Astrophysics Data System (ADS)

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

    2016-11-01

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

  12. Differentiation of the root of Cultivated Ginseng, Mountain Cultivated Ginseng and Mountain Wild Ginseng using FT-IR and two-dimensional correlation IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Dan; Li, Yong-Guo; Xu, Hong; Sun, Su-Qin; Wang, Zheng-Tao

    2008-07-01

    Ginseng is one of the most widely used herbal medicines. Based on the grown environments and the cultivate method, three kinds of ginseng, Cultivated Ginseng (CG), Mountain Cultivated Ginseng (MCG) and Mountain Wild Ginseng (MWG) are classified. A novel and scientific-oriented method was developed and established to discriminate and identify three kinds of ginseng using Fourier transform infrared spectroscopy (FT-IR), secondary derivative IR spectra and two-dimensional correlation infrared spectroscopy (2D-IR). The findings indicated that the relative contents of starch in the CG were more than that in MCG and MWG, while the relative contents of calcium oxalate and lipids in MWG were more than that in CG and MCG, and the relative contents of fatty acid in MCG were more than that in CG and MWG. The hierarchical cluster analysis was applied to data analysis of MWG, CG and MWG, which could be classified successfully. The results demonstrated the macroscopic IR fingerprint method, including FT-IR, secondary derivative IR and 2D-IR, can be applied to discriminate different ginsengs rapidly, effectively and non-destructively.

  13. Probing the CZTS/CdS heterojunction utilizing photoelectrochemistry and x-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Turnbull, Matthew J.; Vaccarello, Daniel; Wong, Jonathan; Yiu, Yun Mui; Sham, Tsun-Kong; Ding, Zhifeng

    2018-04-01

    The importance of renewable resources is becoming more and more influential on research due to the depletion of fossil fuels. Cost-effective ways of harvesting solar energy should also be at the forefront of these investigations. Cu2ZnSnS4 (CZTS) solar cells are well within the frame of these goals, and a thorough understanding of how they are made and processed synthetically is crucial. The CZTS/CdS heterojunction was examined using photoelectrochemistry and synchrotron radiation (SR) spectroscopy. These tools provided physical insights into this interface that was formed by the electrophoretic deposition of CZTS nanocrystals and chemical bath deposition (CBD) of CdS for the respective films. It was discovered that CBD induced a change in the local and long range environment of the Zn in the CZTS lattice, which was detrimental to the photoresponse. X-ray absorption near-edge structures and extended X-ray absorption fine structures (EXAFSs) of the junction showed that this change was at an atomic level and was associated with the coordination of oxygen to zinc. This was confirmed through FEFF fitting of the EXAFS and through IR spectroscopy. It was found that this change in both photoresponse and the Zn coordination can be reversed with the use of low temperature annealing. Investigating CZTS through SR techniques provides detailed structural information of minor changes from the zinc perspective.

  14. Nanoscale infrared (IR) spectroscopy and imaging of structural lipids in human stratum corneum using an atomic force microscope to directly detect absorbed light from a tunable IR laser source.

    PubMed

    Marcott, Curtis; Lo, Michael; Kjoller, Kevin; Domanov, Yegor; Balooch, Guive; Luengo, Gustavo S

    2013-06-01

    An atomic force microscope (AFM) and a tunable infrared (IR) laser source have been combined in a single instrument (AFM-IR) capable of producing ~200-nm spatial resolution IR spectra and absorption images. This new capability enables IR spectroscopic characterization of human stratum corneum at unprecendented levels. Samples of normal and delipidized stratum corneum were embedded, cross-sectioned and mounted on ZnSe prisms. A pulsed tunable IR laser source produces thermomechanical expansion upon absorption, which is detected through excitation of contact resonance modes in the AFM cantilever. In addition to reducing the total lipid content, the delipidization process damages the stratum corneum morphological structure. The delipidized stratum corneum shows substantially less long-chain CH2 -stretching IR absorption band intensity than normal skin. AFM-IR images that compare absorbances at 2930/cm (lipid) and 3290/cm (keratin) suggest that regions of higher lipid concentration are located at the perimeter of corneocytes in the normal stratum corneum. © 2013 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

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

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

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

    2016-11-01

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

  16. Detection of metanil yellow contamination in turmeric using FT-Raman and FT-IR spectroscopy

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    Turmeric is well known for its medicinal value and is often used in Asian cuisine. Economically motivated contamination of turmeric by chemicals such as metanil yellow has been repeatedly reported. Although traditional technologies can detect such contaminants in food, high operational costs and operational complexities have limited their use to the laboratory. This study used Fourier Transform Raman Spectroscopy (FT-Raman) and Fourier Transform - Infrared Spectroscopy (FT-IR) to identify metanil yellow contamination in turmeric powder. Mixtures of metanil yellow in turmeric were prepared at concentrations of 30%, 25%, 20%, 15%, 10%, 5%, 1% and 0.01% (w/w). The FT-Raman and FT-IR spectral signal of pure turmeric powder, pure metanil yellow powder and the 8 sample mixtures were obtained and analyzed independently to identify metanil yellow contamination in turmeric. The results show that FT-Raman spectroscopy and FT-IR spectroscopy can detect metanil yellow mixed with turmeric at concentrations as low as 1% and 5%, respectively, and may be useful for non-destructive detection of adulterated turmeric powder.

  17. On formation mechanism of Pd-Ir bimetallic nanoparticles through thermal decomposition of [Pd(NH3)4][IrCl6

    NASA Astrophysics Data System (ADS)

    Asanova, Tatyana I.; Asanov, Igor P.; Kim, Min-Gyu; Gerasimov, Evgeny Yu.; Zadesenets, Andrey V.; Plyusnin, Pavel E.; Korenev, Sergey V.

    2013-10-01

    The formation mechanism of Pd-Ir nanoparticles during thermal decomposition of double complex salt [Pd(NH3)4][IrCl6] has been studied by in situ X-ray absorption (XAFS) and photoelectron (XPS) spectroscopies. The changes in the structure of the Pd and Ir closest to the surroundings and chemical states of Pd, Ir, Cl, and N atoms were traced in the range from room temperature to 420 °C in inert atmosphere. It was established that the thermal decomposition process is carried out in 5 steps. The Pd-Ir nanoparticles are formed in pyramidal/rounded Pd-rich (10-200 nm) and dendrite Ir-rich (10-50 nm) solid solutions. A d charge depletion at Ir site and a gain at Pd, as well as the intra-atomic charge redistribution between the outer d and s and p electrons of both Ir and Pd in Pd-Ir nanoparticles, were found to occur.

  18. Adsorption and oxidation of formaldehyde on a polycrystalline Pt film electrode: An in situ IR spectroscopy search for adsorbed reaction intermediates

    PubMed Central

    Behm, R Jürgen

    2014-01-01

    Summary As part of a mechanistic study of the electrooxidation of C1 molecules we have systematically investigated the dissociative adsorption/oxidation of formaldehyde on a polycrystalline Pt film electrode under experimental conditions optimizing the chance for detecting weakly adsorbed reaction intermediates. Employing in situ IR spectroscopy in an attenuated total reflection configuration (ATR-FTIRS) with p-polarized IR radiation to further improve the signal-to-noise ratio, and using low reaction temperatures (3 °C) and deuterium substitution to slow down the reaction kinetics and to stabilize weakly adsorbed reaction intermediates, we could detect an IR absorption band at 1660 cm−1 characteristic for adsorbed formyl intermediates. This assignment is supported by an isotope shift in wave number. Effects of temperature, potential and deuterium substitution on the formation and disappearance of different adsorbed species (COad, adsorbed formate, adsorbed formyl), are monitored and quantified. Consequences on the mechanism for dissociative adsorption and oxidation of formaldehyde are discussed. PMID:24991512

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

    PubMed

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

    2013-09-20

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

  20. Unusual Coexistence of Nickel(II) and Nickel(IV) in the Quadruple Perovskite Ba 4Ni 2Ir 2O 12 Containing Ir 2NiO 12 Mixed-Metal-Cation Trimers

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

    Ferreira, Timothy; Heald, Steve M.; Smith, Mark. D.

    In this paper, the crystal chemistry and magnetic properties of two hexagonal nickel(IV)-containing perovskites, Ba 4Ni 1.94Ir 2.06O 12 and BaNiO 3, are reported. The 12R perovskite, Ba 4Ni 1.94Ir 2.06O 12, possesses an unexpected coexistence of nickel(II) and nickel(IV). This quadruple perovskite structure contains Ir 2NiO 12 mixed-metal-cation units in which direct metal–metal bonding between nickel(IV) and iridium(V) is inferred. Finally, X-ray absorption near-edge spectroscopy and X-ray photoelectron spectroscopy measurements were conducted to confirm the simultaneous presence of nickel(II) and nickel(IV).

  1. Unusual Coexistence of Nickel(II) and Nickel(IV) in the Quadruple Perovskite Ba 4Ni 2Ir 2O 12 Containing Ir 2NiO 12 Mixed-Metal-Cation Trimers

    DOE PAGES

    Ferreira, Timothy; Heald, Steve M.; Smith, Mark. D.; ...

    2018-03-02

    In this paper, the crystal chemistry and magnetic properties of two hexagonal nickel(IV)-containing perovskites, Ba 4Ni 1.94Ir 2.06O 12 and BaNiO 3, are reported. The 12R perovskite, Ba 4Ni 1.94Ir 2.06O 12, possesses an unexpected coexistence of nickel(II) and nickel(IV). This quadruple perovskite structure contains Ir 2NiO 12 mixed-metal-cation units in which direct metal–metal bonding between nickel(IV) and iridium(V) is inferred. Finally, X-ray absorption near-edge spectroscopy and X-ray photoelectron spectroscopy measurements were conducted to confirm the simultaneous presence of nickel(II) and nickel(IV).

  2. Electrochemical and Infrared Absorption Spectroscopy Detection of SF6 Decomposition Products

    PubMed Central

    Dong, Ming; Ren, Ming; Ye, Rixin

    2017-01-01

    Sulfur hexafluoride (SF6) gas-insulated electrical equipment is widely used in high-voltage (HV) and extra-high-voltage (EHV) power systems. Partial discharge (PD) and local heating can occur in the electrical equipment because of insulation faults, which results in SF6 decomposition and ultimately generates several types of decomposition products. These SF6 decomposition products can be qualitatively and quantitatively detected with relevant detection methods, and such detection contributes to diagnosing the internal faults and evaluating the security risks of the equipment. At present, multiple detection methods exist for analyzing the SF6 decomposition products, and electrochemical sensing (ES) and infrared (IR) spectroscopy are well suited for application in online detection. In this study, the combination of ES with IR spectroscopy is used to detect SF6 gas decomposition. First, the characteristics of these two detection methods are studied, and the data analysis matrix is established. Then, a qualitative and quantitative analysis ES-IR model is established by adopting a two-step approach. A SF6 decomposition detector is designed and manufactured by combining an electrochemical sensor and IR spectroscopy technology. The detector is used to detect SF6 gas decomposition and is verified to reliably and accurately detect the gas components and concentrations. PMID:29140268

  3. Time-domain SFG spectroscopy using mid-IR pulse shaping: practical and intrinsic advantages.

    PubMed

    Laaser, Jennifer E; Xiong, Wei; Zanni, Martin T

    2011-03-24

    Sum-frequency generation (SFG) spectroscopy is a ubiquitous tool in the surface sciences. It provides infrared transition frequencies and line shapes that probe the structure and environment of molecules at interfaces. In this article, we apply techniques learned from the multidimensional spectroscopy community to SFG spectroscopy. We implement balanced heterodyne detection to remove scatter and the local oscillator background. Heterodyning also separates the resonant and nonresonant signals by acquiring both the real and imaginary parts of the spectrum. We utilize mid-IR pulse shaping to control the phase and delay of the mid-IR pump pulse. Pulse shaping allows phase cycling for data collection in the rotating frame and additional background subtraction. We also demonstrate time-domain data collection, which is a Fourier transform technique, and has many advantages in signal throughput, frequency resolution, and line shape accuracy over existing frequency domain methods. To demonstrate time-domain SFG spectroscopy, we study an aryl isocyanide on gold, and find that the system has an inhomogeneous structural distribution, in agreement with computational results, but which was not resolved by previous frequency-domain SFG studies. The ability to rapidly and actively manipulate the mid-IR pulse in an SFG pules sequence makes possible new experiments and more accurate spectra. © 2011 American Chemical Society

  4. Simultaneous infrared and UV-visible absorption spectra of matrix-isolated carbon vapor

    NASA Technical Reports Server (NTRS)

    Kurtz, Joe; Huffman, Donald R.

    1989-01-01

    Carbon molecules were suggested as possible carriers of the diffuse interstellar bands. In particular, it was proposed that the 443 nm diffuse interstellar band is due to the same molecule which gives rise to the 447 nm absorption feature in argon matrix-isolated carbon vapor. If so, then an associated C-C stretching mode should be seen in the IR. By doing spectroscopy in both the IR and UV-visible regions on the same sample, the present work provides evidence for correlating UV-visible absorption features with those found in the IR. Early data indicates no correlation between the strongest IR feature (1997/cm) and the 447 nm band. Correlation with weaker IR features is being investigated.

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

    NASA Astrophysics Data System (ADS)

    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. Remote laser evaporative molecular absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Hughes, Gary B.; Lubin, Philip; Cohen, Alexander; Madajian, Jonathan; Kulkarni, Neeraj; Zhang, Qicheng; Griswold, Janelle; Brashears, Travis

    2016-09-01

    We describe a novel method for probing bulk molecular and atomic composition of solid targets from a distant vantage. A laser is used to melt and vaporize a spot on the target. With sufficient flux, the spot temperature rises rapidly, and evaporation of surface materials occurs. The melted spot creates a high-temperature blackbody source, and ejected material creates a plume of surface materials in front of the spot. Molecular and atomic absorption occurs as the blackbody radiation passes through the ejected plume. Bulk molecular and atomic composition of the surface material is investigated by using a spectrometer to view the heated spot through the ejected plume. The proposed method is distinct from current stand-off approaches to composition analysis, such as Laser-Induced Breakdown Spectroscopy (LIBS), which atomizes and ionizes target material and observes emission spectra to determine bulk atomic composition. Initial simulations of absorption profiles with laser heating show great promise for Remote Laser-Evaporative Molecular Absorption (R-LEMA) spectroscopy. The method is well-suited for exploration of cold solar system targets—asteroids, comets, planets, moons—such as from a spacecraft orbiting the target. Spatial composition maps could be created by scanning the surface. Applying the beam to a single spot continuously produces a borehole or trench, and shallow subsurface composition profiling is possible. This paper describes system concepts for implementing the proposed method to probe the bulk molecular composition of an asteroid from an orbiting spacecraft, including laser array, photovoltaic power, heating and ablation, plume characteristics, absorption, spectrometry and data management.

  7. Noninvasive express diagnostics of pulmonary diseases based on control of patient's gas emission using methods of IR and terahertz laser spectroscopy

    NASA Astrophysics Data System (ADS)

    Starikova, M. K.; Bulanova, A. A.; Bukreeva, E. B.; Karapuzikov, A. A.; Karapuzikov, A. I.; Kistenev, Y. V.; Klementyev, V. M.; Kolker, D. B.; Kuzmin, D. A.; Nikiforova, O. Y.; Ponomarev, Yu. N.; Sherstov, I. V.; Boyko, A. A.

    2013-11-01

    Pulmonary diseases diagnostics always occupies one of the key positions in medicine practices. A large variety of high technology methods are used today, but none of them cannot be used for early screening of pulmonary diseases. We discuss abilities of methods of IR and terahertz laser spectroscopy for noninvasive express diagnostics of pulmonary diseases on a base of analysis of absorption spectra of patient's gas emission, in particular, exhaled air. Experience in the field of approaches to experimental data analysis and hard-ware realization of gas analyzers for medical applications is also discussed.

  8. Adaptive optics high-resolution IR spectroscopy with silicon grisms and immersion gratings

    NASA Astrophysics Data System (ADS)

    Ge, Jian; McDavitt, Daniel L.; Chakraborty, Abhijit; Bernecker, John L.; Miller, Shane

    2003-02-01

    The breakthrough of silicon immersion grating technology at Penn State has the ability to revolutionize high-resolution infrared spectroscopy when it is coupled with adaptive optics at large ground-based telescopes. Fabrication of high quality silicon grism and immersion gratings up to 2 inches in dimension, less than 1% integrated scattered light, and diffraction-limited performance becomes a routine process thanks to newly developed techniques. Silicon immersion gratings with etched dimensions of ~ 4 inches are being developed at Penn State. These immersion gratings will be able to provide a diffraction-limited spectral resolution of R = 300,000 at 2.2 micron, or 130,000 at 4.6 micron. Prototype silicon grisms have been successfully used in initial scientific observations at the Lick 3m telescope with adaptive optics. Complete K band spectra of a total of 6 T Tauri and Ae/Be stars and their close companions at a spectral resolution of R ~ 3000 were obtained. This resolving power was achieved by using a silicon echelle grism with a 5 mm pupil diameter in an IR camera. These results represent the first scientific observations conducted by the high-resolution silicon grisms, and demonstrate the extremely high dispersing power of silicon-based gratings. New discoveries from this high spatial and spectral resolution IR spectroscopy will be reported. The future of silicon-based grating applications in ground-based AO IR instruments is promising. Silicon immersion gratings will make very high-resolution spectroscopy (R > 100,000) feasible with compact instruments for implementation on large telescopes. Silicon grisms will offer an efficient way to implement low-cost medium to high resolution IR spectroscopy (R ~ 1000-50000) through the conversion of existing cameras into spectrometers by locating a grism in the instrument's pupil location.

  9. Infrared heterodyne spectroscopy of atmospheric ozone

    NASA Technical Reports Server (NTRS)

    Frerking, M. A.; Muehlner, D. J.

    1977-01-01

    The absorption spectrum of atmospheric ozone is measured within a 1/cm region at 1100/cm, using an IR heterodyne detector (spectrometer with CO2 local oscillator) developed for astronomical work. Absorption spectra obtained by passing radiation from the tunable diode laser through an absorption cell, heterodyne spectra of atmospheric ozone, and a predicted atmospheric spectrum are compared. Water vapor absorbing in the region of interest (1100/cm) is also considered. Preliminary results encourage the use of diode laser local oscillators in tunable heterodyne detector systems for spectroscopy of atmospheric ozone and remote high-resolution spectroscopy of atmospheric constituents and pollutants.

  10. Impact and radiation influence on solid hydrocarbon transformation and structuring (by IR-spectroscopy)

    NASA Astrophysics Data System (ADS)

    Kovaleva, O.

    2009-04-01

    Solid hydrocarbons (bitumens)-typical specimens of natural organic minerals-are one of the most essential objects of petroleum geology and at the same time-one of the least investigated objects of organic mineralogy. Moreover they can be treated as admissible analogs of meteorite carbonaceous materials. According to terrestrial analog of meteoritic organic matter it's possible to estimate the chemical structure of extraterrestrial matter. Further investigation of impact force and radiation influence on the bitumen chemical structure change will make it possible to connect them with extraterrestrial organic matter. This work represents the research of impact influence on the processes of transformation and structuring of asphaltite and changes in the molecular structure of solid bitumens constituting the carbonization series (asphaltite--kerite--anthraxolite), which were subjected to the impact of high radiation doses (10 and 100 Mrad) by infrared spectroscopy (IRS). In percussion experiments peak pressure varied from 10 to 63.4 GPa; temperature - from the first tens degrees to several hundreds degrees Celsius. The radiation experiment was performed in the Arzamas-16 Federal Nuclear Center in line with conditions described in [1]. Asphaltite, which sustained shock load from 17.3 to 23 GPa, didn't undergo considerable changes in its element composition. Though their IR-spectra differ from the spectrum of initial asphaltite by heightened intensity of absorption bands of aromatic groups, as well as by insignificant rise of heterogroups and condensed structures oscillation strength. At the same time the intensity of aliphatic (СН2 and СН3) groups absorption hasn't changed. Probably there've just been the carbon and hydrogen atomic rearrangement. However, shock load up to 26.7 GPa leads to asphaltite transformation into the albertite. There've been observed the intensity decrease of aliphatic groups on its IR-spectrum. Under growth of shock load up to 60 GPa bitumen

  11. Application of FT-IR spectroscopy on breast cancer serum analysis

    NASA Astrophysics Data System (ADS)

    Elmi, Fatemeh; Movaghar, Afshin Fayyaz; Elmi, Maryam Mitra; Alinezhad, Heshmatollah; Nikbakhsh, Novin

    2017-12-01

    Breast cancer is regarded as the most malignant tumor among women throughout the world. Therefore, early detection and proper diagnostic methods have been known to help save women's lives. Fourier Transform Infrared (FT-IR) spectroscopy, coupled with PCA-LDA analysis, is a new technique to investigate the characteristics of serum in breast cancer. In this study, 43 breast cancer and 43 healthy serum samples were collected, and the FT-IR spectra were recorded for each one. Then, PCA analysis and linear discriminant analysis (LDA) were used to analyze the spectral data. The results showed that there were differences between the spectra of the two groups. Discriminating wavenumbers were associated with several spectral differences over the 950-1200 cm- 1(sugar), 1190-1350 cm- 1 (collagen), 1475-1710 cm- 1 (protein), 1710-1760 cm- 1 (ester), 2800-3000 cm- 1 (stretching motions of -CH2 & -CH3), and 3090-3700 cm- 1 (NH stretching) regions. PCA-LDA performance on serum IR could recognize changes between the control and the breast cancer cases. The diagnostic accuracy, sensitivity, and specificity of PCA-LDA analysis for 3000-3600 cm- 1 (NH stretching) were found to be 83%, 84%, 74% for the control and 80%, 76%, 72% for the breast cancer cases, respectively. The results showed that the major spectral differences between the two groups were related to the differences in protein conformation in serum samples. It can be concluded that FT-IR spectroscopy, together with multivariate data analysis, is able to discriminate between breast cancer and healthy serum samples.

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

    PubMed

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

    2016-01-15

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

  13. Phthalocyanine adsorption to graphene on Ir(111): Evidence for decoupling from vibrational spectroscopy

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

    Endlich, M., E-mail: michael.endlich@tu-ilmenau.de; Gozdzik, S.; Néel, N.

    2014-11-14

    Phthalocyanine molecules have been adsorbed to Ir(111) and to graphene on Ir(111). From a comparison of scanning tunneling microscopy images of individual molecules adsorbed to the different surfaces alone it is difficult to discern potential differences in the molecular adsorption geometry. In contrast, vibrational spectroscopy using inelastic electron scattering unequivocally hints at strong molecule deformations on Ir(111) and at a planar adsorption geometry on graphene. The spectroscopic evidence for the different adsorption configurations is supported by density functional calculations.

  14. Absorption spectroscopy at the ultimate quantum limit from single-photon states

    NASA Astrophysics Data System (ADS)

    Whittaker, R.; Erven, C.; Neville, A.; Berry, M.; O'Brien, J. L.; Cable, H.; Matthews, J. C. F.

    2017-02-01

    Absorption spectroscopy is routinely used to characterise chemical and biological samples. For the state-of-the-art in laser absorption spectroscopy, precision is theoretically limited by shot-noise due to the fundamental Poisson-distribution of photon number in laser radiation. In practice, the shot-noise limit can only be achieved when all other sources of noise are eliminated. Here, we use wavelength-correlated and tuneable photon pairs to demonstrate how absorption spectroscopy can be performed with precision beyond the shot-noise limit and near the ultimate quantum limit by using the optimal probe for absorption measurement—single photons. We present a practically realisable scheme, which we characterise both the precision and accuracy of by measuring the response of a control feature. We demonstrate that the technique can successfully probe liquid samples and using two spectrally similar types of haemoglobin we show that obtaining a given precision in resolution requires fewer heralded single probe photons compared to using an idealised laser.

  15. FT-IR Spectroscopy Study in Early Diagnosis of Skin Cancer.

    PubMed

    Kyriakidou, Maria; Anastassopoulou, Jane; Tsakiris, Aristeidis; Koui, Maria; Theophanides, Theophile

    2017-01-01

    Mid-infrared spectroscopy (4000-500 cm -1 ) was used to analyze the spectral changes and differences of the characteristic absorption bands of the skin components due to cancer development for early clinical diagnosis. Human biopsies from basal cell carcinoma, malignant melanoma, and nevus were used, while normal skin tissue served as a control. The high quality of Fourier-transform infrared (FT-IR) spectra showed that upon cancer development the intensity of the absorption band at approximately 3062 cm -1 was increased, indicating that most of the proteins had the configuration of amide B and the β-sheet protein structure predominated. The stretching vibration bands of vCH 2 in the region 2950-2850 cm -1 were increased in melanoma and nevus, while were less pronounced in basal cell carcinoma due to the increased lipophilic environment. In addition, the intensity of a new band at 1744 cm -1 , which is assigned to aldehyde, was increased in melanoma and nevus and appeared as a shoulder in the spectra of normal skin. The absorption band of amide I at 1650 cm -1 was split into two bands, at 1650 cm -1 and 1633 cm -1 , due to the presence of both α-helix and random coil protein conformations for melanoma and nevus. This was confirmed from the amide II band at 1550 cm -1 , which shifted to lower frequencies at 1536 cm -1 and 1540 cm -1 for basal cell carcinoma and melanoma, respectively, indicating a damage of the native structure of proteins. The bands at 841 and 815 cm -1 , which are assigned to B-DNA and Z-DNA, respectively, indicated that only the bands of the cancerous Z-DNA form are pronounced in melanoma, while in BCC both the characteristic bands of B-DNA and Z-DNA forms are found. It is proposed that the bands described above could be used as "diagnostic marker" bands for DNA forms, in the diagnosis of skin cancer. Copyright© 2017, International Institute of Anticancer Research (Dr. George J. Delinasios), All rights reserved.

  16. Probing the Adsorption of Carbon Monoxide on Transition Metal Clusters Using IR Action Spectroscopy

    NASA Astrophysics Data System (ADS)

    Lapoutre, Vivike J. F.; Oomens, Jos; Bakker, Joost M.

    2012-06-01

    The discovery of enhanced catalytic activity of small gold clusters has led to a great interest in size-dependent catalytic properties of metal clusters. To obtain a better understanding of the catalytic mechanisms it is essential to know the structures of these clusters and the nature of their interaction with reactant molecules. We have studied the structure of gas-phase niobium clusters with a carbon monoxide adsorbed using IR action spectroscopy. We present size-selective IR spectra obtained via IR multiple photon spectroscopy monitoring either photodetachment or photodissociation depending on the charge state. The combination of these spectra with DFT calculations allows for the structural determination of the adsorption product. M. Haruta et al., Journal of Catalysis 115 301-309 (1989). M. Haertelt et al., The Journal of Physical Chemistry Letters 2 1720-1724 (2011)

  17. Temperature-dependent mid-IR absorption spectra of gaseous hydrocarbons

    NASA Astrophysics Data System (ADS)

    Klingbeil, Adam E.; Jeffries, Jay B.; Hanson, Ronald K.

    2007-10-01

    Quantitative mid-IR absorption spectra (2500 3400 cm-1) for 12 pure hydrocarbon compounds are measured at temperatures ranging from 25 to 500 °C using an FTIR spectrometer. The hydrocarbons studied are n-pentane, n-heptane, n-dodecane, 2,2,4-trimethyl-pentane (iso-octane), 2-methyl-butane, 2-methyl-pentane, 2,4,4-trimethyl-1-pentene, 2-methyl-2-butene, propene, toluene, m-xylene, and ethylbenzene. Room-temperature measurements of neat hydrocarbon vapor were made with an instrument resolution of both 0.1 and 1 cm-1 (FWHM) to confirm that the high-resolution setting was required only to resolve the propene absorption spectrum while the spectra of the other hydrocarbons could be resolved with 1 cm-1 resolution. High-resolution (0.1 cm-1), room-temperature measurements of neat hydrocarbons were made at low pressure (˜1 Torr, 133 Pa) and compared to measurements of hydrocarbon/N2 mixtures at atmospheric pressure to verify that no pressure broadening could be observed over this pressure range. The temperature was varied between 25 and 500 °C for atmospheric-pressure measurements of hydrocarbon/N2 mixtures (Xhydrocarbon˜0.06 1.5%) and it was found that the absorption cross section shows simple temperature-dependent behavior for a fixed wavelength over this temperature range. Comparisons with previous FTIR data over a limited temperature range and with high-resolution laser absorption data over a wide temperature range show good agreement.

  18. The discrimination of 72 nitrate, chlorate and perchlorate salts using IR and Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Zapata, Félix; García-Ruiz, Carmen

    2018-01-01

    Inorganic oxidizing energetic salts including nitrates, chlorates and perchlorates are widely used in the manufacture of not only licit pyrotechnic compositions, but also illicit homemade explosive mixtures. Their identification in forensic laboratories is usually accomplished by either capillary electrophoresis or ion chromatography, with the disadvantage of dissociating the salt into its ions. On the contrary, vibrational spectroscopy, including IR and Raman, enables the non-invasive identification of the salt, i.e. avoiding its dissociation. This study focuses on the discrimination of all nitrate, chlorate and perchlorate salts that are commercially available, using both Raman and IR spectroscopy, with the aim of testing whether every salt can be unequivocally identified. Besides the visual spectra comparison by assigning every band with the corresponding molecular vibrational mode, a statistical analysis based on Pearson correlation was performed to ensure an objective identification, either using Raman, IR or both. Positively, 25 salts (out of 72) were unequivocally identified using Raman, 30 salts when using IR and 44 when combining both techniques. Negatively, some salts were undistinguishable even using both techniques demonstrating there are some salts that provide very similar Raman and IR spectra.

  19. Gas in scattering media absorption spectroscopy - GASMAS

    NASA Astrophysics Data System (ADS)

    Svanberg, Sune

    2008-09-01

    An overview of the new field of Gas in Scattering Media Absorption Spectroscopy (GASMAS) is presented. GASMAS combines narrow-band diode-laser spectroscopy with diffuse media optical propagation. While solids and liquids have broad absorption features, free gas in pores and cavities in the material is characterized by sharp spectral signatures, typically 10,000 times sharper than those of the host material. Many applications in materials science, food packaging, pharmaceutics and medicine have been demonstrated. So far molecular oxygen and water vapour have been studied around 760 and 935 nm, respectively. Liquid water, an important constituent in many natural materials, such as tissue, has a low absorption at such wavelengths, allowing propagation. Polystyrene foam, wood, fruits, food-stuffs, pharmaceutical tablets, and human sinus cavities have been studied. Transport of gas in porous media can readily be studied by first immersing the material in, e.g., pure nitrogen, and then observing the rate at which normal air, containing oxygen, reinvades the material. The conductance of the sinus connective passages can be measured in this way by flushing the nasal cavity with nitrogen. Also other dynamic processes such as drying of materials can be studied. The techniques have also been extended to remote-sensing applications (LIDAR-GASMAS).

  20. Differentiation of aflatoxigenic and non-aflatoxigenic strains of Aspergilli by FT-IR spectroscopy.

    PubMed

    Atkinson, Curtis; Pechanova, Olga; Sparks, Darrell L; Brown, Ashli; Rodriguez, Jose M

    2014-01-01

    Fourier transform infrared spectroscopy (FT-IR) is a well-established and widely accepted methodology to identify and differentiate diverse microbial species. In this study, FT-IR was used to differentiate 20 strains of ubiquitous and agronomically important phytopathogens of Aspergillus flavus and Aspergillus parasiticus. By analyzing their spectral profiles via principal component and cluster analysis, differentiation was achieved between the aflatoxin-producing and nonproducing strains of both fungal species. This study thus indicates that FT-IR coupled to multivariate statistics can rapidly differentiate strains of Aspergilli based on their toxigenicity.

  1. The detection and discrimination of human body fluids using ATR FT-IR spectroscopy.

    PubMed

    Orphanou, Charlotte-Maria; Walton-Williams, Laura; Mountain, Harry; Cassella, John

    2015-07-01

    Blood, saliva, semen and vaginal secretions are the main human body fluids encountered at crime scenes. Currently presumptive tests are routinely utilised to indicate the presence of body fluids, although these are often subject to false positives and limited to particular body fluids. Over the last decade more sensitive and specific body fluid identification methods have been explored, such as mRNA analysis and proteomics, although these are not yet appropriate for routine application. This research investigated the application of ATR FT-IR spectroscopy for the detection and discrimination of human blood, saliva, semen and vaginal secretions. The results demonstrated that ATR FT-IR spectroscopy can detect and distinguish between these body fluids based on the unique spectral pattern, combination of peaks and peak frequencies corresponding to the macromolecule groups common within biological material. Comparisons with known abundant proteins relevant to each body fluid were also analysed to enable specific peaks to be attributed to the relevant protein components, which further reinforced the discrimination and identification of each body fluid. Overall, this preliminary research has demonstrated the potential for ATR FT-IR spectroscopy to be utilised in the routine confirmatory screening of biological evidence due to its quick and robust application within forensic science. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  2. Flameless Atomic Absorption Spectroscopy: Effects of Nitrates and Sulfates.

    DTIC Science & Technology

    1980-05-01

    ATTACHED DDJ~P 1413 EDITION 01 INO, 6 5 IabSoLEr J UjN!LbAa~ A- i SELU 0 IONOF I tG 651 J Flameless Atomic Absorption Spectroscopy: Effects of Nitrates...analytical techniques, flameless atomic absorption is subject to matrix or interference effects. Upon heating, nitrate and sulfate salts decompose to...Eklund and J.E. Smith, Anal Chem, 51, 1205 (1979) R.H. Eklund and J.A. Holcombe, Anal Chim. Acta, 109, 97 (1979) FLAMELESS ATOMIC ABSORPTION

  3. Super-resolved FT-IR spectroscopy: Strategies, challenges, and opportunities for membrane biophysics.

    PubMed

    Li, Jessica J; Yip, Christopher M

    2013-10-01

    Direct correlation of molecular conformation with local structure is critical to studies of protein- and peptide-membrane interactions, particularly in the context of membrane-facilitated aggregation, and disruption or disordering. Infrared spectroscopy has long been a mainstay for determining molecular conformation, following folding dynamics, and characterizing reactions. While tremendous advances have been made in improving the spectral and temporal resolution of infrared spectroscopy, it has only been with the introduction of scanned-probe techniques that exploit the raster-scanning tip as either a source, scattering tool, or measurement probe that researchers have been able to obtain sub-diffraction limit IR spectra. This review will examine the history of correlated scanned-probe IR spectroscopies, from their inception to their use in studies of molecular aggregates, membrane domains, and cellular structures. The challenges and opportunities that these platforms present for examining dynamic phenomena will be discussed. This article is part of a Special Issue entitled: FTIR in membrane proteins and peptide studies. Copyright © 2013 Elsevier B.V. All rights reserved.

  4. First calibration measurements of an FTIR absorption spectroscopy system for liquid hydrogen isotopologues for the isotope separation system of fusion power plants

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

    Groessle, R.; Beck, A.; Bornschein, B.

    2015-03-15

    Fusion facilities like ITER and DEMO will circulate huge amounts of deuterium and tritium in their fuel cycle with an estimated throughput of kg per hour. One important capability of these fuel cycles is to separate the hydrogen isotopologues (H{sub 2}, D{sub 2}, T{sub 2}, HD, HT, DT). For this purpose the Isotope Separation System (ISS), using cryogenic distillation, as part of the Tritium Enrichment Test Assembly (TRENTA) is under development at Tritium Laboratory Karlsruhe. Fourier transform infrared absorption spectroscopy (FTIR) has been selected to prove its capability for online monitoring of the tritium concentration in the liquid phase atmore » the bottom of the distillation column of the ISS. The actual research-development work is focusing on the calibration of such a system. Two major issues are the identification of appropriate absorption lines and their dependence on the isotopic concentrations and composition. For this purpose the Tritium Absorption IR spectroscopy experiment has been set up as an extension of TRENTA. For calibration a Raman spectroscopy system is used. First measurements, with equilibrated mixtures of H{sub 2}, D{sub 2} and HD demonstrate that FTIR can be used for quantitative analysis of liquid hydro-gen isotopologues and reveal a nonlinear dependence of the integrated absorbance from the D{sub 2} concentration in the second vibrational branch of D{sub 2} FTIR spectra. (authors)« less

  5. Near-IR Spectroscopy of Luminous LoBAL Quasars at 1 < z < 2.5

    NASA Astrophysics Data System (ADS)

    Schulze, Andreas; Schramm, Malte; Zuo, Wenwen; Wu, Xue-Bing; Urrutia, Tanya; Kotilainen, Jari; Reynolds, Thomas; Terao, Koki; Nagao, Tohru; Izumiura, Hideyuki

    2017-10-01

    We present near-IR spectroscopy of 22 luminous low-ionization broad absorption line quasars (LoBAL QSOs) at redshift 1.3< z< 2.5, with 12 objects at z ˜ 1.5 and 10 at z ˜ 2.3. The spectra cover the rest-frame Hα and Hβ line regions, allowing us to obtain robust black hole mass estimates based on the broad Hα line. We use these data, augmented by a lower-redshift sample from the Sloan Digital Sky Survey, to test the proposed youth scenario for LoBALs, which suggests that LoBALs constitute an early short-lived evolutionary stage of quasar activity, by probing for any difference in their masses, Eddington ratios, or rest-frame optical spectroscopic properties compared to normal quasars. In addition, we construct the UV to mid-IR spectral energy distributions (SEDs) for the LoBAL sample and a matched non-BAL quasar sample. We do not find any statistically significant difference between LoBAL QSOs and non-BAL QSOs in their black hole mass or Eddington ratio distributions. The mean UV to mid-IR SED of the LoBAL QSOs is consistent with non-BAL QSOs, apart from their stronger reddening. At z> 1 there is no clear difference in their optical emission line properties. We do not see particularly weak [O III] or strong Fe II emission. The LoBAL QSOs do not show a stronger prevalence of ionized gas outflows as traced by the [O III] line, compared to normal QSOs of similar luminosity. We conclude that the optical-MIR properties of LoBAL QSOs are consistent with the general quasar population and do not support them to constitute a special phase of active galactic nucleus evolution.

  6. Mid-ir Properties Of Seyferts: Spitzer/irs Spectroscopy Of The Iras 12µM Seyfert Sample

    NASA Astrophysics Data System (ADS)

    Wu, Yanling; Charmandaris, V.; Huang, J.

    2009-05-01

    The study of Seyfert galaxies is of particular interest as they trace the build up of SMBH at the centers of galaxies and they are responsible for the most of the cosmic X-ray background at redshift z 0.8. Given the high obscuration of their nuclei by dust extinction, a large fraction of their emitted radiation is absorbed and reemitted in the infrared. It has been recently demonstrated that mid-infrared spectroscopy, in particular with ISO and Spitzer, is a powerful tool to probe the physics of the radiation field of deeply enshrouded galactic nuclei. Here we present our analysis on the properties of Seyfert galaxies based mostly on our uniformly extracted low-resolution Spitzer/IRS 5.5-35micron spectra for 103 Seyfert galaxies, nearly 90% of the local 12 µm IRAS Seyfert sample. We find that we are able to disentangle the AGN/starburst contribution of the mid-IR emission, and estimate the circumnuclear star formation rate using typical mid-IR tracers. We also find that the mid-IR properties of Type 1 and Type 2 Seyferts are indistinguishable at a given luminosiry range, placing constrains both on the infrared optical depth to their nuclei galaxies as well as to the applicability of the unified AGN model.

  7. Probing Gas Adsorption in Zeolites by Variable-Temperature IR Spectroscopy: An Overview of Current Research.

    PubMed

    Garrone, Edoardo; Delgado, Montserrat R; Bonelli, Barbara; Arean, Carlos O

    2017-09-15

    The current state of the art in the application of variable-temperature IR (VTIR) spectroscopy to the study of (i) adsorption sites in zeolites, including dual cation sites; (ii) the structure of adsorption complexes and (iii) gas-solid interaction energy is reviewed. The main focus is placed on the potential use of zeolites for gas separation, purification and transport, but possible extension to the field of heterogeneous catalysis is also envisaged. A critical comparison with classical IR spectroscopy and adsorption calorimetry shows that the main merits of VTIR spectroscopy are (i) its ability to provide simultaneously the spectroscopic signature of the adsorption complex and the standard enthalpy change involved in the adsorption process; and (ii) the enhanced potential of VTIR to be site specific in favorable cases.

  8. Direct Absorption Spectroscopy with Electro-Optic Frequency Combs

    NASA Astrophysics Data System (ADS)

    Fleisher, Adam J.; Long, David A.; Plusquellic, David F.; Hodges, Joseph T.

    2017-06-01

    The application of electro-optic frequency combs to direct absorption spectroscopy has increased research interest in high-agility, modulator-based comb generation. This talk will review common architectures for electro-optic frequency comb generators as well as describe common self-heterodyne and multi-heterodyne (i.e., dual-comb) detection approaches. In order to achieve a sufficient signal-to-noise ratio on the recorded interferogram while allowing for manageable data volumes, broadband electro-optic frequency combs require deep coherent averaging, preferably in real-time. Applications such as cavity-enhanced spectroscopy, precision atomic and molecular spectroscopy, as well as time-resolved spectroscopy will be introduced. D.A. Long et al., Opt. Lett. 39, 2688 (2014) A.J. Fleisher et al., Opt. Express 24, 10424 (2016)

  9. Identification of different forms of cocaine and substances used in adulteration using near-infrared Raman spectroscopy and infrared absorption spectroscopy.

    PubMed

    Penido, Ciro A F O; Pacheco, Marcos Tadeu T; Zângaro, Renato A; Silveira, Landulfo

    2015-01-01

    Identification of cocaine and subsequent quantification immediately after seizure are problems for the police in developing countries such as Brazil. This work proposes a comparison between the Raman and FT-IR techniques as methods to identify cocaine, the adulterants used to increase volume, and possible degradation products in samples seized by the police. Near-infrared Raman spectra (785 nm excitation, 10 sec exposure time) and FT-IR-ATR spectra were obtained from different samples of street cocaine and some substances commonly used as adulterants. Freebase powder, hydrochloride powder, and crack rock can be distinguished by both Raman and FT-IR spectroscopies, revealing differences in their chemical structure. Most of the samples showed characteristic peaks of degradation products such as benzoylecgonine and benzoic acid, and some presented evidence of adulteration with aluminum sulfate and sodium carbonate. Raman spectroscopy is better than FT-IR for identifying benzoic acid and inorganic adulterants in cocaine. © 2014 American Academy of Forensic Sciences.

  10. Utilizing Near-IR Tunable Laser Absorption Spectroscopy to Study Detonation and Combustion Systems

    DTIC Science & Technology

    2014-03-27

    debris, such as soot . Velocity curves for the other equivalence ratios studied in this experiment are shown in Appendix A. Some of these curves show a...James R. Gord. “Measurements of OH mole fraction and temperature up to 20 kHz by using a diode-laser based UV absorption sensor ”. Applied Optics, 44...Davidson, and R.K. Hanson. “CO concentration and temperature sensor for combustion gases using quantum-cascade laser absorption near 4.7µm”. Applied

  11. Rapid, Time-Division Multiplexed, Direct Absorption- and Wavelength Modulation-Spectroscopy

    PubMed Central

    Klein, Alexander; Witzel, Oliver; Ebert, Volker

    2014-01-01

    We present a tunable diode laser spectrometer with a novel, rapid time multiplexed direct absorption- and wavelength modulation-spectroscopy operation mode. The new technique allows enhancing the precision and dynamic range of a tunable diode laser absorption spectrometer without sacrificing accuracy. The spectroscopic technique combines the benefits of absolute concentration measurements using calibration-free direct tunable diode laser absorption spectroscopy (dTDLAS) with the enhanced noise rejection of wavelength modulation spectroscopy (WMS). In this work we demonstrate for the first time a 125 Hz time division multiplexed (TDM-dTDLAS-WMS) spectroscopic scheme by alternating the modulation of a DFB-laser between a triangle-ramp (dTDLAS) and an additional 20 kHz sinusoidal modulation (WMS). The absolute concentration measurement via the dTDLAS-technique allows one to simultaneously calibrate the normalized 2f/1f-signal of the WMS-technique. A dTDLAS/WMS-spectrometer at 1.37 μm for H2O detection was built for experimental validation of the multiplexing scheme over a concentration range from 50 to 3000 ppmV (0.1 MPa, 293 K). A precision of 190 ppbV was achieved with an absorption length of 12.7 cm and an averaging time of two seconds. Our results show a five-fold improvement in precision over the entire concentration range and a significantly decreased averaging time of the spectrometer. PMID:25405508

  12. Cryogenic IR spectroscopy combined with ion mobility spectrometry for the analysis of human milk oligosaccharides.

    PubMed

    Khanal, Neelam; Masellis, Chiara; Kamrath, Michael Z; Clemmer, David E; Rizzo, Thomas R

    2018-04-16

    We report here our combination of cryogenic, messenger-tagging, infrared (IR) spectroscopy with ion mobility spectrometry (IMS) and mass spectrometry (MS) as a way to identify and analyze a set of human milk oligosaccharides (HMOs) ranging from trisaccharides to hexasaccharides. The added dimension of IR spectroscopy provides a diagnostic fingerprint in the OH and NH stretching region, which is crucial to identify these oligosaccharides, which are difficult to distinguish by IMS alone. These results extend our previous work in demonstrating the generality of this combined approach for distinguishing subtly different structural and regioisomers of glycans of biologically relevant size.

  13. Ultrafast forward and backward electron transfer dynamics of coumarin 337 in hydrogen-bonded anilines as studied with femtosecond UV-pump/IR-probe spectroscopy.

    PubMed

    Ghosh, Hirendra N; Verma, Sandeep; Nibbering, Erik T J

    2011-02-10

    Femtosecond infrared spectroscopy is used to study both forward and backward electron transfer (ET) dynamics between coumarin 337 (C337) and the aromatic amine solvents aniline (AN), N-methylaniline (MAN), and N,N-dimethylaniline (DMAN), where all the aniline solvents can donate an electron but only AN and MAN can form hydrogen bonds with C337. The formation of a hydrogen bond with AN and MAN is confirmed with steady state FT-IR spectroscopy, where the C═O stretching vibration is a direct marker mode for hydrogen bond formation. Transient IR absorption measurements in all solvents show an absorption band at 2166 cm(-1), which has been attributed to the C≡N stretching vibration of the C337 radical anion formed after ET. Forward electron transfer dynamics is found to be biexponential with time constants τ(ET)(1) = 500 fs, τ(ET)(2) = 7 ps in all solvents. Despite the presence of hydrogen bonds of C337 with the solvents AN and MAN, no effect has been found on the forward electron transfer step. Because of the absence of an H/D isotope effect on the forward electron transfer reaction of C337 in AN, hydrogen bonds are understood to play a minor role in mediating electron transfer. In contrast, direct π-orbital overlap between C337 and the aromatic amine solvents causes ultrafast forward electron transfer dynamics. Backward electron transfer dynamics, in contrast, is dependent on the solvent used. Standard Marcus theory explains the observed backward electron transfer rates.

  14. FT-IR spectroscopy study on cutaneous neoplasie

    NASA Astrophysics Data System (ADS)

    Crupi, V.; De Domenico, D.; Interdonato, S.; Majolino, D.; Maisano, G.; Migliardo, P.; Venuti, V.

    2001-05-01

    In this work we report a preliminary study of Fourier transform infrared spectroscopy on normal and neoplastic human skin samples suffering from two kinds of cancer, namely epithelioma and basalioma. The analyzed skin samples have been drawn from different parts of the human body, after biopsies. By performing a complex band deconvolution due to the complexity of the tissue composition, the analysis within the considered frequency region (900-4000 cm -1) of the collected IR spectra, allowed us, first of all, to characterize the presence of the pathologies and to show clear different spectral features passing from the normal tissue to the malignant one in particular within the region (1500-2000 cm -1) typical of the lipid bands.

  15. Analyte-induced spectral filtering in femtosecond transient absorption spectroscopy

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

    Abraham, Baxter; Nieto-Pescador, Jesus; Gundlach, Lars

    Here, we discuss the influence of spectral filtering by samples in femtosecond transient absorption measurements. Commercial instruments for transient absorption spectroscopy (TA) have become increasingly available to scientists in recent years and TA is becoming an established technique to measure the dynamics of photoexcited systems. Furthermore, we show that absorption of the excitation pulse by the sample can severely alter the spectrum and consequently the temporal pulse shape. This “spectral self-filtering” effect can lead to systematic errors and misinterpretation of data, most notably in concentration dependent measurements. Finally, the combination of narrow absorption peaks in the sample with ultrafast broadbandmore » excitation pulses is especially prone to this effect.« less

  16. Analyte-induced spectral filtering in femtosecond transient absorption spectroscopy

    DOE PAGES

    Abraham, Baxter; Nieto-Pescador, Jesus; Gundlach, Lars

    2017-03-06

    Here, we discuss the influence of spectral filtering by samples in femtosecond transient absorption measurements. Commercial instruments for transient absorption spectroscopy (TA) have become increasingly available to scientists in recent years and TA is becoming an established technique to measure the dynamics of photoexcited systems. Furthermore, we show that absorption of the excitation pulse by the sample can severely alter the spectrum and consequently the temporal pulse shape. This “spectral self-filtering” effect can lead to systematic errors and misinterpretation of data, most notably in concentration dependent measurements. Finally, the combination of narrow absorption peaks in the sample with ultrafast broadbandmore » excitation pulses is especially prone to this effect.« less

  17. Label free detection of phospholipids by infrared absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Ahmed, Tahsin; Foster, Erick; Vigil, Genevieve; Khan, Aamir A.; Bohn, Paul; Howard, Scott S.

    2014-08-01

    We present our study on compact, label-free dissolved lipid sensing by combining capillary electrophoresis separation in a PDMS microfluidic chip online with mid-infrared (MIR) absorption spectroscopy for biomarker detection. On-chip capillary electrophoresis is used to separate the biomarkers without introducing any extrinsic contrast agent, which reduces both cost and complexity. The label free biomarker detection could be done by interrogating separated biomarkers in the channel by MIR absorption spectroscopy. Phospholipids biomarkers of degenerative neurological, kidney, and bone diseases are detectable using this label free technique. These phospholipids exhibit strong absorption resonances in the MIR and are present in biofluids including urine, blood plasma, and cerebrospinal fluid. MIR spectroscopy of a 12-carbon chain phosphatidic acid (PA) (1,2-dilauroyl-snglycero- 3-phosphate (sodium salt)) dissolved in N-methylformamide, exhibits a strong amide peak near wavenumber 1660 cm-1 (wavelength 6 μm), arising from the phosphate headgroup vibrations within a low-loss window of the solvent. PA has a similar structure to many important phospholipids molecules like phosphatidylcholine (PC), phosphatidylinositol (PI), phosphatidylethanolamine (PE), phosphatidylglycerol (PG), and phosphatidylserine (PS), making it an ideal molecule for initial proof-of-concept studies. This newly proposed detection technique can lead us to minimal sample preparation and is capable of identifying several biomarkers from the same sample simultaneously.

  18. Atomic Absorption Spectroscopy. The Present and the Future.

    ERIC Educational Resources Information Center

    Slavin, Walter

    1982-01-01

    The status of current techniques and methods of atomic absorption (AA) spectroscopy (flame, hybrid, and furnace AA) is discussed, including limitations. Technological opportunities and how they may be used in AA are also discussed, focusing on automation, microprocessors, continuum AA, hybrid analyses, and others. (Author/JN)

  19. Multifrequency high precise subTHz-THz-IR spectroscopy for exhaled breath research

    NASA Astrophysics Data System (ADS)

    Vaks, Vladimir L.; Domracheva, Elena G.; Pripolzin, Sergey I.; Chernyaeva, Mariya B.

    2016-09-01

    Nowadays the development of analytical spectroscopy with high performance, sensitivity and spectral resolution for exhaled breath research is attended. The method of two-frequency high precise THz spectroscopy and the method of high precise subTHz-THz-IR spectroscopy are presented. Development of a subTHz-THz-IR gas analyzer increases the number of gases that can be identified and the reliability of the detection by confirming the signature in both THz and MIR ranges. The testing measurements have testified this new direction of analytical spectroscopy to open widespread trends of its using for various problems of medicine and biology. First of all, there are laboratory investigations of the processes in exhaled breath and studying of their dynamics. Besides, the methods presented can be applied for detecting intermediate and short time living products of reactions in exhaled breath. The spectrometers have been employed for investigations of acetone, methanol and ethanol in the breath samples of healthy volunteers and diabetes patients. The results have demonstrated an increased concentration of acetone in breath of diabetes patients. The dynamic of changing the acetone concentration before and after taking the medicines is discovered. The potential markers of pre-cancer states and oncological diseases of gastrointestinal tract organs have been detected. The changes in the NO concentration in exhaled breath of cancer patients during radiotherapy as well as increase of the NH3 concentration at gastrointestinal diseases have been revealed. The preliminary investigations of biomarkers in three frequency ranges have demonstrated the advantages of the multifrequency high precise spectroscopy for noninvasive medical diagnostics.

  20. Mid-infrared absorption spectroscopy using quantum cascade lasers

    NASA Astrophysics Data System (ADS)

    Haibach, Fred; Erlich, Adam; Deutsch, Erik

    2011-06-01

    Block Engineering has developed an absorption spectroscopy system based on widely tunable Quantum Cascade Lasers (QCL). The QCL spectrometer rapidly cycles through a user-selected range in the mid-infrared spectrum, between 6 to 12 μm (1667 to 833 cm-1), to detect and identify substances on surfaces based on their absorption characteristics from a standoff distance of up to 2 feet with an eye-safe laser. It can also analyze vapors and liquids in a single device. For military applications, the QCL spectrometer has demonstrated trace explosive, chemical warfare agent (CWA), and toxic industrial chemical (TIC) detection and analysis. The QCL's higher power density enables measurements from diffuse and highly absorbing materials and substrates. Other advantages over Fourier Transform Infrared (FTIR) spectroscopy include portability, ruggedness, rapid analysis, and the ability to function from a distance through free space or a fiber optic probe. This paper will discuss the basic technology behind the system and the empirical data on various safety and security applications.

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

    NASA Astrophysics Data System (ADS)

    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.

  2. IR-IR Conformation Specific Spectroscopy of Na+(Glucose) Adducts

    NASA Astrophysics Data System (ADS)

    Voss, Jonathan M.; Kregel, Steven J.; Fischer, Kaitlyn C.; Garand, Etienne

    2018-01-01

    We report an IR-IR double resonance study of the structural landscape present in the Na+(glucose) complex. Our experimental approach involves minimal modifications to a typical IR predissociation setup, and can be carried out via ion-dip or isomer-burning methods, providing additional flexibility to suit different experimental needs. In the current study, the single-laser IR predissociation spectrum of Na+(glucose), which clearly indicates contributions from multiple structures, was experimentally disentangled to reveal the presence of three α-conformers and five β-conformers. Comparisons with calculations show that these eight conformations correspond to the lowest energy gas-phase structures with distinctive Na+ coordination. [Figure not available: see fulltext.

  3. High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons in the 3 μm region: role of hydrogenation and alkylation

    NASA Astrophysics Data System (ADS)

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

    2018-03-01

    Aim. We aim to elucidate the spectral changes in the 3 μm region that result from chemical changes in the molecular periphery of polycyclic aromatic hydrocarbons (PAHs) with extra hydrogens (H-PAHs) and methyl groups (Me-PAHs). Methods: Advanced laser spectroscopic techniques combined with mass spectrometry were applied on supersonically cooled 1,2,3,4-tetrahydronaphthalene, 9,10-dihydroanthracene, 9,10-dihydrophenanthrene, 1,2,3,6,7,8-hexahydropyrene, 9-methylanthracene, and 9,10-dimethylanthracene, allowing us to record mass-selective and conformationally selective absorption spectra of the aromatic, aliphatic, and alkyl CH-stretches in the 3.175 - 3.636 µm region with laser-limited resolution. We compared the experimental absorption spectra with standard harmonic calculations and with second-order vibrational perturbation theory anharmonic calculations that use the SPECTRO program for treating resonances. Results: We show that anharmonicity plays an important if not dominant role, affecting not only aromatic, but also aliphatic and alkyl CH-stretch vibrations. The experimental high-resolution data lead to the conclusion that the variation in Me- and H-PAHs composition might well account for the observed variations in the 3 μm emission spectra of carbon-rich and star-forming regions. Our laboratory studies also suggest that heavily hydrogenated PAHs form a significant fraction of the carriers of IR emission in regions in which an anomalously strong 3 μm plateau is observed.

  4. Rapid detection of talcum powder in tea using FT-IR spectroscopy coupled with chemometrics

    PubMed Central

    Li, Xiaoli; Zhang, Yuying; He, Yong

    2016-01-01

    This paper investigated the feasibility of Fourier transform infrared transmission (FT-IR) spectroscopy to detect talcum powder illegally added in tea based on chemometric methods. Firstly, 210 samples of tea powder with 13 dose levels of talcum powder were prepared for FT-IR spectra acquirement. In order to highlight the slight variations in FT-IR spectra, smoothing, normalize and standard normal variate (SNV) were employed to preprocess the raw spectra. Among them, SNV preprocessing had the best performance with high correlation of prediction (RP = 0.948) and low root mean square error of prediction (RMSEP = 0.108) of partial least squares (PLS) model. Then 18 characteristic wavenumbers were selected based on a hybrid of backward interval partial least squares (biPLS) regression, competitive adaptive reweighted sampling (CARS) algorithm and successive projections algorithm (SPA). These characteristic wavenumbers only accounted for 0.64% of the full wavenumbers. Following that, 18 characteristic wavenumbers were used to build linear and nonlinear determination models by PLS regression and extreme learning machine (ELM), respectively. The optimal model with RP = 0.963 and RMSEP = 0.137 was achieved by ELM algorithm. These results demonstrated that FT-IR spectroscopy with chemometrics could be used successfully to detect talcum powder in tea. PMID:27468701

  5. IR-IR Conformation Specific Spectroscopy of Na +(Glucose) Adducts

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

    Voss, Jonathan M.; Kregel, Steven J.; Fischer, Kaitlyn C.

    Here in this paper we report an IR-IR double resonance study of the structural landscape present in the Na +(glucose) complex. Our experimental approach involves minimal modifications to a typical IR predissociation setup, and can be carried out via ion-dip or isomer-burning methods, providing additional flexibility to suit different experimental needs. In the current study, the single-laser IR predissociation spectrum of Na +(glucose), which clearly indicates contributions from multiple structures, was experimentally disentangled to reveal the presence of three α-conformers and five β-conformers. Comparisons with calculations show that these eight conformations correspond to the lowest energy gas-phase structures with distinctivemore » Na+ coordination.« less

  6. IR-IR Conformation Specific Spectroscopy of Na +(Glucose) Adducts

    DOE PAGES

    Voss, Jonathan M.; Kregel, Steven J.; Fischer, Kaitlyn C.; ...

    2017-09-27

    Here in this paper we report an IR-IR double resonance study of the structural landscape present in the Na +(glucose) complex. Our experimental approach involves minimal modifications to a typical IR predissociation setup, and can be carried out via ion-dip or isomer-burning methods, providing additional flexibility to suit different experimental needs. In the current study, the single-laser IR predissociation spectrum of Na +(glucose), which clearly indicates contributions from multiple structures, was experimentally disentangled to reveal the presence of three α-conformers and five β-conformers. Comparisons with calculations show that these eight conformations correspond to the lowest energy gas-phase structures with distinctivemore » Na+ coordination.« less

  7. Identification of crystalline structures in jet-cooled acetylene large clusters studied by two-dimensional correlation infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Matsumoto, Yoshiteru; Yoshiura, Ryuto; Honma, Kenji

    2017-07-01

    We investigated the crystalline structures of jet-cooled acetylene (C2H2) large clusters by laser spectroscopy and chemometrics. The CH stretching vibrations of the C2H2 large clusters were observed by infrared (IR) cavity ringdown spectroscopy. The IR spectra of C2H2 clusters were measured under the conditions of various concentrations of C2H2/He mixture gas for supersonic jets. Upon increasing the gas concentration from 1% to 10%, we observed a rapid intensity enhancement for a band in the IR spectra. The strong dependence of the intensity on the gas concentration indicates that the band was assigned to CH stretching vibrations of the large clusters. An analysis of the IR spectra by two-dimensional correlation spectroscopy revealed that the IR absorption due to the C2H2 large cluster is decomposed into two CH stretching vibrations. The vibrational frequencies of the two bands are almost equivalent to the IR absorption of the pure- and poly-crystalline orthorhombic structures in the aerosol particles. The characteristic temperature behavior of the IR spectra implies the existence of the other large cluster, which is discussed in terms of the phase transition of a bulk crystal.

  8. Force-detected nanoscale absorption spectroscopy in water at room temperature using an optical trap

    NASA Astrophysics Data System (ADS)

    Parobek, Alexander; Black, Jacob W.; Kamenetska, Maria; Ganim, Ziad

    2018-04-01

    Measuring absorption spectra of single molecules presents a fundamental challenge for standard transmission-based instruments because of the inherently low signal relative to the large background of the excitation source. Here we demonstrate a new approach for performing absorption spectroscopy in solution using a force measurement to read out optical excitation at the nanoscale. The photoinduced force between model chromophores and an optically trapped gold nanoshell has been measured in water at room temperature. This photoinduced force is characterized as a function of wavelength to yield the force spectrum, which is shown to be correlated to the absorption spectrum for four model systems. The instrument constructed for these measurements combines an optical tweezer with frequency domain absorption spectroscopy over the 400-800 nm range. These measurements provide proof-of-principle experiments for force-detected nanoscale spectroscopies that operate under ambient chemical conditions.

  9. Ultrasensitive detection of atmospheric trace gases using frequency modulation spectroscopy

    NASA Technical Reports Server (NTRS)

    Cooper, David E.

    1986-01-01

    Frequency modulation (FM) spectroscopy is a new technique that promises to significantly extend the state-of-the-art in point detection of atmospheric trace gases. FM spectroscopy is essentially a balanced bridge optical heterodyne approach in which a small optical absorption or dispersion from an atomic or molecular species of interest generates an easily detected radio frequency (RF) signal. This signal can be monitored using standard RF signal processing techniques and is, in principle, limited only by the shot noise generated in the photodetector by the laser source employed. The use of very high modulation frequencies which exceed the spectral width of the probed absorption line distinguishes this technique from the well-known derivative spectroscopy which makes use of low (kHz) modulation frequencies. FM spectroscopy was recently extended to the 10 micron infrared (IR) spectral region where numerous polyatomic molecules exhibit characteristic vibrational-rotational bands. In conjunction with tunable semiconductor diode lasers, the quantum-noise-limited sensitivity of the technique should allow for the detection of absorptions as small as .00000001 in the IR spectral region. This sensitivity would allow for the detection of H2O2 at concentrations as low as 1 pptv with an integration time of 10 seconds.

  10. Thermal behavior of H-aggregate in a mixed Langmuir-Blodgett film of merocyanine dye, arachidic acid, and n-octadecane ternary system investigated by UV-visible and IR absorption spectroscopy.

    PubMed

    Hirano, Yoshiaki; Tateno, Shinsuke; Yamashita, Yoshihide; Ozaki, Yukihiro

    2008-11-13

    We have investigated the thermal behavior of H-aggregate in a mixed Langmuir-Blodgett (LB) film of the merocyanine dye (MS18)-arachidic acid (C20)- n-octadecane (AL18) ternary system by means of UV-visible and IR absorption spectroscopy in the range from 25 to 250 degrees C with a continuous scan. The results of both UV-visible and IR spectra indicate that the temperature-dependent variation in MS 18 aggregation state is linked not only with the degree of intramolecular charge transfer and the behavior of packing, orientation, conformation, and thermal mobility of the MS18 hydrocarbon chain but also with the presence and absence of AL18. The H-aggregate dissociates from 25 up to 50 degrees C, which is caused by the AL18 evaporation from the mixed LB film and the increment of thermal mobility of the MS18 hydrocarbon chain. From 110 to 160 degrees C, blue-shifted bands, attributed to the oligomeric MS18 aggregation, appear near 515 nm in the MS18-C 20-AL18 ternary system as well. The temperature at which the 515 nm band occurs is identical for both present ternary system and previously investigated MS18-deuterated arachidic acid (C20- d) binary system, and it is in good agreement with the melting point (110 degrees C) of cadmium arachidate (CdC20). Therefore, it is indicated that the driving force which induces the 515 nm band comes from the melting phenomenon of CdC20 molecules which are phase-separated from MS 18 molecules in as-deposited LB films.

  11. Rapid screening and identification of illicit drugs by IR absorption spectroscopy and gas chromatography

    NASA Astrophysics Data System (ADS)

    Mengali, Sandro; Liberatore, Nicola; Luciani, Domenico; Viola, Roberto; Cardinali, Gian Carlo; Elmi, Ivan; Poggi, Antonella; Zampolli, Stefano; Biavardi, Elisa; Dalcanale, Enrico; Bonadio, Federica; Delemont, Olivier; Esseiva, Pierre; Romolo, Francesco S.

    2013-01-01

    Analytical instruments based on InfraRed Absorption Spectroscopy (IRAS) and Gas Chromatography (GC) are today available only as bench-top instrumentation for forensic labs and bulk analysis. Within the 'DIRAC' project funded by the European Commission, we are developing an advanced portable sensor, that combines miniaturized GC as its key chemical separation tool, and IRAS in a Hollow Fiber (HF) as its key analytical tool, to detect and recognize illicit drugs and key precursors, as bulk and as traces. The HF-IRAS module essentially consists of a broadly tunable External Cavity (EC) Quantum Cascade Laser (QCL), thermo-electrically cooled MCT detectors, and an infrared hollow fiber at controlled temperature. The hollow fiber works as a miniaturized gas cell, that can be connected to the output of the GC column with minimal dead volumes. Indeed, the module has been coupled to GC columns of different internal diameter and stationary phase, and with a Vapour Phase Pre-concentrator (VPC) that selectively traps target chemicals from the air. The presentation will report the results of tests made with amphetamines and precursors, as pure substances, mixtures, and solutions. It will show that the sensor is capable of analyzing all the chemicals of interest, with limits of detection ranging from a few nanograms to about 100-200 ng. Furthermore, it is suitable to deal with vapours directly trapped from the headspace of a vessel, and with salts treated in a basic solution. When coupled to FAST GC columns, the module can analyze multi-components mixes in less than 5 minutes.

  12. Carbon monoxide recombination dynamics in truncated hemoglobins studied with visible-pump midIR-probe spectroscopy.

    PubMed

    Lapini, Andrea; Di Donato, Mariangela; Patrizi, Barbara; Marcelli, Agnese; Lima, Manuela; Righini, Roberto; Foggi, Paolo; Sciamanna, Natascia; Boffi, Alberto

    2012-08-02

    Carbon monoxide recombination dynamics upon photodissociation with visible light has been characterized by means of ultrafast visible-pump/MidIR probe spectroscopy for the truncated hemoglobins from Thermobifida fusca and Bacillus subtilis. Photodissociation has been induced by exciting the sample at two different wavelengths: 400 nm, corresponding to the heme absorption in the B-band, and 550 nm, in the Q-bands. The bleached iron-CO coordination band located at 1850-1950 cm(-1) and the free CO absorption band in the region 2050-2200 cm(-1) have been observed by probe pulses tuned in the appropriate infrared region. The kinetic traces measured at 1850-1950 cm(-1) reveal multiexponential subnanosecond dynamics that have been interpreted as arising from fast geminate recombination of the photolyzed CO. A compared analysis of the crystal structure of the two proteins reveals a similar structure of their distal heme pocket, which contains conserved polar and aromatic amino acid residues closely interacting with the iron ligand. Although fast geminate recombination is observed in both proteins, several kinetic differences can be evidenced, which can be interpreted in terms of a different structural flexibility of the corresponding heme distal pockets. The analysis of the free CO band-shape and of its dynamic evolution brings out novel features about the nature of the docking site inside the protein cavity.

  13. Electronic transitions and heterogeneity of the bacteriophytochrome Pr absorption band: An angle balanced polarization resolved femtosecond VIS pump–IR probe study

    PubMed Central

    Linke, Martin; Yang, Yang; Zienicke, Benjamin; Hammam, Mostafa A.S.; von Haimberger, Theodore; Zacarias, Angelica; Inomata, Katsuhiko; Lamparter, Tilman; Heyne, Karsten

    2013-01-01

    Photoisomerization of biliverdin (BV) chromophore triggers the photoresponse in native Agp1 bacteriophytochrome. We discuss heterogeneity in phytochrome Pr form to account for the shape of the absorption profile. We investigated different regions of the absorption profile by angle balanced polarization resolved femtosecond VIS pump–IR probe spectroscopy. We studied the Pr form of Agp1 with its natural chromophore and with a sterically locked 18Et-BV (locked Agp1). We followed the dynamics and orientations of the carbonyl stretching vibrations of ring D and ring A in their ground and electronically excited states. Photoisomerization of ring D is reflected by strong signals of the ring D carbonyl vibration. In contrast, orientational data on ring A show no rotation of ring A upon photoexcitation. Orientational data allow excluding a ZZZasa geometry and corroborates a nontwisted ZZZssa geometry of the chromophore. We found no proof for heterogeneity but identified a new, to our knowledge, electronic transition in the absorption profile at 644 nm (S0→S2). Excitation of the S0→S2 transition will introduce a more complex photodynamics compared with S0→S1 transition. Our approach provides fundamental information on disentanglement of absorption profiles, identification of chromophore structures, and determination of molecular groups involved in the photoisomerization process of photoreceptors. PMID:24138851

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

    NASA Astrophysics Data System (ADS)

    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.

  15. Application of far-infrared spectroscopy to the structural identification of protein materials.

    PubMed

    Han, Yanchen; Ling, Shengjie; Qi, Zeming; Shao, Zhengzhong; Chen, Xin

    2018-05-03

    Although far-infrared (IR) spectroscopy has been shown to be a powerful tool to determine peptide structure and to detect structural transitions in peptides, it has been overlooked in the characterization of proteins. Herein, we used far-IR spectroscopy to monitor the structure of four abundant non-bioactive proteins, namely, soybean protein isolate (SPI), pea protein isolate (PPI) and two types of silk fibroins (SFs), domestic Bombyx mori and wild Antheraea pernyi. The two globular proteins SPI and PPI result in broad and weak far-IR bands (between 50 and 700 cm-1), in agreement with those of some other bioactive globular proteins previously studied (lysozyme, myoglobin, hemoglobin, etc.) that generally only have random amino acid sequences. Interestingly, the two SFs, which are characterized by a structure composed of highly repetitive motifs, show several sharp far-IR characteristic absorption peaks. Moreover, some of these characteristic peaks (such as the peaks at 260 and 428 cm-1 in B. mori, and the peaks at 245 and 448 cm-1 in A. pernyi) are sensitive to conformational changes; hence, they can be directly used to monitor conformational transitions in SFs. Furthermore, since SF absorption bands clearly differ from those of globular proteins and different SFs even show distinct adsorption bands, far-IR spectroscopy can be applied to distinguish and determine the specific SF component within protein blends.

  16. Galaxy Evolution Studies with the SPace IR Telescope for Cosmology and Astrophysics (SPICA): The Power of IR Spectroscopy

    NASA Astrophysics Data System (ADS)

    Spinoglio, L.; Alonso-Herrero, A.; Armus, L.; Baes, M.; Bernard-Salas, J.; Bianchi, S.; Bocchio, M.; Bolatto, A.; Bradford, C.; Braine, J.; Carrera, F. J.; Ciesla, L.; Clements, D. L.; Dannerbauer, H.; Doi, Y.; Efstathiou, A.; Egami, E.; Fernández-Ontiveros, J. A.; Ferrara, A.; Fischer, J.; Franceschini, A.; Gallerani, S.; Giard, M.; González-Alfonso, E.; Gruppioni, C.; Guillard, P.; Hatziminaoglou, E.; Imanishi, M.; Ishihara, D.; Isobe, N.; Kaneda, H.; Kawada, M.; Kohno, K.; Kwon, J.; Madden, S.; Malkan, M. A.; Marassi, S.; Matsuhara, H.; Matsuura, M.; Miniutti, G.; Nagamine, K.; Nagao, T.; Najarro, F.; Nakagawa, T.; Onaka, T.; Oyabu, S.; Pallottini, A.; Piro, L.; Pozzi, F.; Rodighiero, G.; Roelfsema, P.; Sakon, I.; Santini, P.; Schaerer, D.; Schneider, R.; Scott, D.; Serjeant, S.; Shibai, H.; Smith, J.-D. T.; Sobacchi, E.; Sturm, E.; Suzuki, T.; Vallini, L.; van der Tak, F.; Vignali, C.; Yamada, T.; Wada, T.; Wang, L.

    2017-11-01

    IR spectroscopy in the range 12-230 μm with the SPace IR telescope for Cosmology and Astrophysics (SPICA) will reveal the physical processes governing the formation and evolution of galaxies and black holes through cosmic time, bridging the gap between the James Webb Space Telescope and the upcoming Extremely Large Telescopes at shorter wavelengths and the Atacama Large Millimeter Array at longer wavelengths. The SPICA, with its 2.5-m telescope actively cooled to below 8 K, will obtain the first spectroscopic determination, in the mid-IR rest-frame, of both the star-formation rate and black hole accretion rate histories of galaxies, reaching lookback times of 12 Gyr, for large statistically significant samples. Densities, temperatures, radiation fields, and gas-phase metallicities will be measured in dust-obscured galaxies and active galactic nuclei, sampling a large range in mass and luminosity, from faint local dwarf galaxies to luminous quasars in the distant Universe. Active galactic nuclei and starburst feedback and feeding mechanisms in distant galaxies will be uncovered through detailed measurements of molecular and atomic line profiles. The SPICA's large-area deep spectrophotometric surveys will provide mid-IR spectra and continuum fluxes for unbiased samples of tens of thousands of galaxies, out to redshifts of z 6.

  17. Ir/KLTL zeolites: Structural characterization and catalysis on n-hexane reforming

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

    Triantafillou, N.D.; Gates, B.C.

    Ir/KLTL zeolite catalysts were prepared by incipient wetness impregnation of LTL zeolites with [Ir(NH{sub 3}){sub 5}Cl]Cl{sub 2}. The catalysts were characterized by extended X-ray absorption fine structure (EX-AFS) spectroscopy, infrared spectroscopy, and H{sub 2} chemisorption. EXAFS data show that the average Ir cluster size (after treatment at 300{degrees}C in H{sub 2}) increased from about 7 to 20 {Angstrom} as the zeolite K:Al atomic ratio increased from 0.34 to 1.56. Infrared spectra of adsorbed CO show that the electron donation to the Ir increased as the K:Al ratio increased. In contrast to the performance reported for Pt/KLTL zeolites with metal clustersmore » as small as those observed in the present experiments, the Ir/KLTL catalyst has a low selectivity for dehydrocyclization of n-hexane at 440-480{degrees}C and 1 atm with a H{sub 2}: n-hexane feed molar ratio of 6. Instead, the catalysts are selective for hydrogenolysis. The selectivity is insensitive to the K:Al ratio, but the activity for dehydrocyclization is a maximum at a K:Al atomic ratio of about 1. The results show that even the smallest Ir clusters to which electron donation is significant still behave essentially like metallic Ir in the catalytic reactions. 49 refs., 4 figs., 7 tabs.« less

  18. IR reflectance spectroscopy of carbon dioxide clathrate hydrates. Implications for Saturn's icy moons.

    NASA Astrophysics Data System (ADS)

    Oancea, A.; Grasset, O.; Le Menn, E.; Bezacier, L.; Bollengier, O.; Le Mouélic, S.; Tobie, G.

    2012-04-01

    A CO2 spectral band was discovered by VIMS on the Saturn's satellites Dione, Hyperion, Iapetus and Phoebe [1]. The band position on the three first satellites corresponds to CO2 trapped in a complex material, but no indication exists whether this latter is water ice or some mineral or complex organic compound [1]. On Phoebe, the CO2 spectral band is consistent with solid CO2 or CO2 molecules trapped in the small cages of a clathrate hydrate structure [2]. It is thought that clathrate hydrates could play a significant role in the chemistry of the solar nebula [3] and in the physical evolution of astrophysical objects [4]. But so far, no clathrate hydrate structure has been observed in astrophysical environments. Moreover, identification of molecules trapped in a clathrate hydrate structure is extremely difficult because of the strong IR vibration modes of the water ice matrix. In this work, experimental IR reflectance spectra for CO2 clathrate hydrates are studied on grains and films. Clathrates are synthesized in a high pressure autoclave at low temperatures. IR spectral analysis is made with a low pressure and low temperature cryostat. These experimental conditions - 80 < T < 110 K, P~10-5 bar - are relevant to icy moons' surfaces. We have observed that the IR reflectance, in the spectral region (3 - 5 μm) characterized by H2O and CO2 high absorption coefficients, is strongly dependent on physical (size, surface) and optical (n and k) properties of the samples. The impact of these parameters on the CO2 clathrate IR reflectance spectrum will be presented. A comparison between the absorption bands of CO2 clathrate hydrates obtained in our lab and CO2 absorption bands as detected by VIMS on the icy satellites of Saturn will be shown. This experimental work confirms that VIMS data are not consistent with the presence of structure I CO2 clathrate hydrates on the surface of the icy moons. Possibility of having metastable structure II still remains unsolved and will be

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

    ERIC Educational Resources Information Center

    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…

  20. IR absorption and surface-enhanced Raman spectra of the isoquinoline alkaloid berberine

    NASA Astrophysics Data System (ADS)

    Strekal', N. D.; Motevich, I. G.; Nowicky, J. W.; Maskevich, S. A.

    2007-01-01

    We present the IR absorption and surface-enhanced Raman scattering (SERS) spectra of the isoquinoline alkaloid berberine adsorbed on a silver hydrosol and on the surface of a silver electrode for different potentials. Based on quantum chemical calculations, for the first time we have assigned the vibrations in the berberine molecule according to vibrational mode. The effect of the potential of the silver electrode on the geometry of sorption of the molecule on the surface is considered, assuming a short-range mechanism for enhancement of Raman scattering.

  1. [The Research for Trace Ammonia Escape Monitoring System Based on Tunable Diode Laser Absorption Spectroscopy].

    PubMed

    Zhang, Li-fang; Wang, Fei; Yu, Li-bin; Yan, Jian-hua; Cen, Ke-fa

    2015-06-01

    In order to on-line measure the trace ammonia slip of the commercial power plant in the future, this research seeks to measure the trace ammonia by using tunable diode laser absorption spectroscopy under ambient temperature and pressure, and at different temperatures, and the measuring temperature is about 650 K in the power plant. In recent years lasers have become commercially available in the near-infrared where the transitions are much stronger, and ammonia's spectroscopy is pretty complicated and the overlapping lines are difficult to resolve. A group of ammonia transitions near 4 433.5 cm(-1) in the v2 +v3 combination band have been thoroughly selected for detecting lower concentration by analyzing its absorption characteristic and considering other absorption interference in combustion gases where H2O and CO2 mole fraction are very large. To illustrate the potential for NH3 concentration measurements, predictions for NH3, H2O and CO2 are simultaneously simulated, NH3 absorption lines near 4 433.5 cm(-1) wavelength meet weaker H2O absorption than the commercial NH3 lines, and there is almost no CO2 absorption, all the parameters are based on the HITRAN database, and an improved detection limit was obtained for interference-free NH3 monitoring, this 2.25 μm band has line strengths several times larger than absorption lines in the 1.53 μm band which was often used by NH3 sensors for emission monitoring and analyzing. The measurement system was developed with a new Herriott cell and a heated gas cell realizing fast absorption measurements of high resolution, and combined with direct absorption and wavelenguh modulation based on tunable diode laser absorption spectroscopy at different temperatures. The lorentzian line shape is dominant at ambient temperature and pressure, and the estimated detectivity is approximately 0.225 x 10(-6) (SNR = 1) for the directed absorption spectroscopy, assuming a noise-equivalent absorbance of 1 x 10(-4). The heated cell

  2. Spectroscopic (FT-IR, FT-Raman, UV absorption, 1H and 13C NMR) and theoretical (in B3LYP/6-311++G** level) studies on alkali metal salts of caffeic acid.

    PubMed

    Świsłocka, Renata

    2013-01-01

    The effect of some metals on the electronic system of benzoic and nicotinic acids has recently been investigated by IR, Raman and UV spectroscopy [1-3]. Benzoic and nicotinic acids are regarded model systems representing a wide group of aromatic ligands which are incorporated into enzymes. In this work the FT-IR (in solid state and in solution), FT-Raman, UV absorption and (1)H and (13)C NMR spectra of caffeic acid (3,4-dihydroxycinnamic acid) and its salts with lithium, sodium, potassium, rubidium and caesium were registered, assigned and analyzed. The effect of alkali metals on the electronic system of ligands was discussed. Studies of differences in the number and position of bands from the IR, Raman, UV absorption spectra and chemical shifts from NMR spectra allowed to conclude on the distribution of electronic charge in the molecules, the delocalization energy of π electrons and the reactivity of ligands in metal complexes. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G** basis set. Bond lengths, angles and dipole moments for the optimized structures of caffeic acid and lithium, sodium, potassium caffeinates were also calculated. The theoretical wavenumbers and intensities of IR spectra were obtained. The calculated parameters were compared to the experimental characteristics of investigated compounds. Microbial activity of studied compounds was tested against Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus and Proteus vulgaris. Copyright © 2012 Elsevier B.V. All rights reserved.

  3. Molecular recognition using receptor-free nanomechanical infrared spectroscopy based on a quantum cascade laser

    PubMed Central

    Kim, Seonghwan; Lee, Dongkyu; Liu, Xunchen; Van Neste, Charles; Jeon, Sangmin; Thundat, Thomas

    2013-01-01

    Speciation of complex mixtures of trace explosives presents a formidable challenge for sensors that rely on chemoselective interfaces due to the unspecific nature of weak intermolecular interactions. Nanomechanical infrared (IR) spectroscopy provides higher selectivity in molecular detection without using chemoselective interfaces by measuring the photothermal effect of adsorbed molecules on a thermally sensitive microcantilever. In addition, unlike conventional IR spectroscopy, the detection sensitivity is drastically enhanced by increasing the IR laser power, since the photothermal signal comes from the absorption of IR photons and nonradiative decay processes. By using a broadly tunable quantum cascade laser for the resonant excitation of molecules, we increased the detection sensitivity by one order of magnitude compared to the use of a conventional IR monochromator. Here, we demonstrate the successful speciation and quantification of picogram levels of ternary mixtures of similar explosives (trinitrotoluene (TNT), cyclotrimethylene trinitramine (RDX), and pentaerythritol tetranitrate (PETN)) using nanomechanical IR spectroscopy. PMID:23346368

  4. FEASIBILITY STUDY TO DEMONSTRATE APPLICABILITY OF TUNABLE INFRARED LASER EMISSION SPECTROSCOPY TECHNOLOGY TO MEASURE AIR POLLUTION

    EPA Science Inventory

    This project involves the real-time measurement of air quality using open-path IR spectroscopy. A prototype open-path tunable laser absorption spectroscopy instrument was designed, built, and successfully operated for several hundred hours between October and December 2000. The...

  5. Characterizing caged molecules through flash photolysis and transient absorption spectroscopy.

    PubMed

    Kao, Joseph P Y; Muralidharan, Sukumaran

    2013-01-01

    Caged molecules are photosensitive molecules with latent biological activity. Upon exposure to light, they are rapidly transformed into bioactive molecules such as neurotransmitters or second messengers. They are thus valuable tools for using light to manipulate biology with exceptional spatial and temporal resolution. Since the temporal performance of the caged molecule depends critically on the rate at which bioactive molecules are generated by light, it is important to characterize the kinetics of the photorelease process. This is accomplished by initiating the photoreaction with a very brief but intense pulse of light (i.e., flash photolysis) and monitoring the course of the ensuing reactions through various means, the most common of which is absorption spectroscopy. Practical guidelines for performing flash photolysis and transient absorption spectroscopy are described in this chapter.

  6. Application of Fourier-transform infrared (FT-IR) spectroscopy for simple and easy determination of chylomicron-triglyceride and very low density lipoprotein-triglyceride.

    PubMed

    Sato, Kenichi; Seimiya, Masanori; Kodera, Yoshio; Kitamura, Akihide; Nomura, Fumio

    2010-02-01

    Fourier-transform infrared (FT-IR) spectroscopy is a simple and reagent-free physicochemical analysis method, and is a potential alternative to more time-consuming and labor-intensive procedures. In this study, we aimed to use FT-IR spectroscopy to determine serum concentrations of chylomicron-triglyceride (TG) and very low density lipoprotein (VLDL)-TG. We analyzed a chylomicron fraction and VLDL fraction, which had been obtained by ultracentrifugation, to search for wavelengths to designate to each fraction. Then, partial least square (PLS) calibrations were developed using a training set of samples, for which TG concentrations had been determined by conventional procedures. Validation was conducted with another set of samples using the PLS model to predict serum TG concentrations on the basis of the samples' IR spectra. We analyzed a total of 150 samples. Serum concentrations of chylomicron-TG and VLDL-TG estimated by FT-IR spectroscopy agreed well with those obtained by the reference method (r=0.97 for both lipoprotein fractions). FT-IR spectrometric analysis required 15mul of serum and was completed within 1min. Serum chylomicron-TG and VLDL-TG concentrations can be determined with FT-IR spectroscopy. This rapid and simple test may have a great impact on the management of patients with dyslipidemia. Copyright 2009. Published by Elsevier B.V.

  7. Phase-Sensitive Control Of Molecular Dissociation Through Attosecond Pump/Strong-Field Mid-IR Probe Spectroscopy

    DTIC Science & Technology

    2016-04-15

    overarching goal of our program was to develop a novel laser and ion spectroscopy system and to use it for the study of strong-field light-matter...are accelerated into the ion TOF by means of a Fig. I.1 Schematic of ion spectroscopy with two color (EUV + mid-IR) laser fields, as constructed at...Abstract The overarching goal of our program was to develop a novel laser and ion spectroscopy system and to use it for the study of strong-field light

  8. The Synthesis and Characterization of a Group of Transition Metal Octabutoxynaphthalocyanines and the Absorption and Emission Properties of the Co, Rh, Ir, Ni, Pd and Pt Members of This Group

    PubMed Central

    Kim, Junhwan; Soldatova, Alexandra V.; Rodgers, Michael A. J.; Kenney, Malcolm E.

    2013-01-01

    The synthesis and photophysical properties of new metallo-octabutoxynaphthalocyanines with Rh(III), Ir(III), and Pt(II) are reported. Various metals were inserted into the metal-free octabutoxynaphthalocyanine and the resultant metal complexes were fully characterized by NMR, UV-vis spectroscopy, and mass spectrometry. The absorption and emission properties of these new complexes were also examined and compared to those of Co(II), Ni(II), and Pd(II) octabutoxynaphthalocyanines. The results provide useful information to understand the effect of these transition metals on the properties of this macrocyclic ring. PMID:23745014

  9. Effects of alkyl spacer group length on Vis-NIR absorption behavior in FTC-like guest-host EO polymers

    NASA Astrophysics Data System (ADS)

    Barto, Richard R., Jr.; Bedworth, Peter V.; Epstein, Joseph A.; Ermer, Susan P.; Taylor, Rebecca E.; Frank, Curtis W.

    2003-07-01

    Spectral absorption behavior of a series of FTC-like dyes of varying shape incorporated into amorphous polycarbonate (APC) is characterized by photothermal deflection spectroscopy. Previous Monte Carlo calculations by Dalton and Robinson predict a strong dependence of the macroscopic nonlinear optical susceptibility on the chromophore waist:length aspect ratio in electric field-poled films. This dependence arises from London interactions between chromophores, which are expected to influence the absorption characteristics of the composite both by changing the local polarity of the medium and through dipole interactions. It is expected that these interactions will play a role in the absorption characteristics of unpoled films as well. Of particular interest are the spectral characteristics of the red edge of the main dye electronic absorption peak, and the fine structure in the near-IR, dominated by overtones of fundamental C-H stretching and bending modes. The spectral structure in these key regions can be influenced by inter- and intramolecular interactions and conformational changes in the dye. The near-IR structure, in turn, will dictate absorption loss in optical devices prepared from these materials at key transmission wavelengths (1.3 and 1.55 um). In this study, a homologous series of spacer lengths, ranging from ethyl to hexyl, attached to an FTC-like NLO chromophore, LMCO-46M, is characterized by a combination of photothermal deflection spectroscopy (PDS) and UV-Vis spectroscopy to examine the effects of the molecular environment on near-IR loss at 1090 nm, 1300 nm and 1550 nm.

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

    NASA Astrophysics Data System (ADS)

    Zanni, Martin

    2012-02-01

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

  11. Polarization-controlled optimal scatter suppression in transient absorption spectroscopy

    PubMed Central

    Malý, Pavel; Ravensbergen, Janneke; Kennis, John T. M.; van Grondelle, Rienk; Croce, Roberta; Mančal, Tomáš; van Oort, Bart

    2017-01-01

    Ultrafast transient absorption spectroscopy is a powerful technique to study fast photo-induced processes, such as electron, proton and energy transfer, isomerization and molecular dynamics, in a diverse range of samples, including solid state materials and proteins. Many such experiments suffer from signal distortion by scattered excitation light, in particular close to the excitation (pump) frequency. Scattered light can be effectively suppressed by a polarizer oriented perpendicular to the excitation polarization and positioned behind the sample in the optical path of the probe beam. However, this introduces anisotropic polarization contributions into the recorded signal. We present an approach based on setting specific polarizations of the pump and probe pulses, combined with a polarizer behind the sample. Together, this controls the signal-to-scatter ratio (SSR), while maintaining isotropic signal. We present SSR for the full range of polarizations and analytically derive the optimal configuration at angles of 40.5° between probe and pump and of 66.9° between polarizer and pump polarizations. This improves SSR by (or compared to polarizer parallel to probe). The calculations are validated by transient absorption experiments on the common fluorescent dye Rhodamine B. This approach provides a simple method to considerably improve the SSR in transient absorption spectroscopy. PMID:28262765

  12. VLT near- to mid-IR imaging and spectroscopy of the M 17 UC1 - IRS5 region

    NASA Astrophysics Data System (ADS)

    Chen, Zhiwei; Nürnberger, Dieter E. A.; Chini, Rolf; Jiang, Zhibo; Fang, Min

    2015-06-01

    Aims: We investigate the surroundings of the hypercompact H ii region M 17 UC1 to probe the physical properties of the associated young stellar objects and the environment of massive star formation. Methods: We use diffraction-limited near-IR (VLT/NACO) and mid-IR (VLT/VISIR) images to reveal the different morphologies at various wavelengths. Likewise, we investigate the stellar and nebular content of the region with VLT/SINFONI integral field spectroscopy with a resolution R ˜ 1500 at H + K bands. Results: Five of the seven point sources in this region show L-band excess emission. A geometric match is found between the H2 emission and near-IR polarized light in the vicinity of IRS5A, and between the diffuse mid-IR emission and near-IR polarization north of UC1. The H2 emission is typical for dense photodissociation regions (PDRs), which are initially far-ultraviolet pumped and repopulated by collisional de-excitation. The spectral types of IRS5A and B273A are B3-B7 V/III and G4-G5 III, respectively. The observed infrared luminosity LIR in the range 1-20 μm is derived for three objects; we obtain 2.0 × 103 L⊙ for IRS5A, 13 L⊙ for IRS5C, and 10 L⊙ for B273A. Conclusions: IRS5 might be a young quadruple system. Its primary star IRS5A is confirmed to be a high-mass protostellar object (˜9 M⊙, ˜1 × 105 yrs); it might have terminated accretion due to the feedback from stellar activities (radiation pressure, outflow) and the expanding H ii region of M 17. The object UC1 might also have terminated accretion because of the expanding hypercompact H ii region, which it ionizes. The disk clearing process of the low-mass young stellar objects in this region might be accelerated by the expanding H ii region. The outflows driven by UC1 are running south-north with its northeastern side suppressed by the expanding ionization front of M 17; the blue-shifted outflow lobe of IRS5A is seen in two types of tracers along the same line of sight in the form of H2 emission

  13. Cavity-Enhanced Absorption Spectroscopy and Photoacoustic Spectroscopy for Human Breath Analysis

    NASA Astrophysics Data System (ADS)

    Wojtas, J.; Tittel, F. K.; Stacewicz, T.; Bielecki, Z.; Lewicki, R.; Mikolajczyk, J.; Nowakowski, M.; Szabra, D.; Stefanski, P.; Tarka, J.

    2014-12-01

    This paper describes two different optoelectronic detection techniques: cavity-enhanced absorption spectroscopy and photoacoustic spectroscopy. These techniques are designed to perform a sensitive analysis of trace gas species in exhaled human breath for medical applications. With such systems, the detection of pathogenic changes at the molecular level can be achieved. The presence of certain gases (biomarkers), at increased concentration levels, indicates numerous human diseases. Diagnosis of a disease in its early stage would significantly increase chances for effective therapy. Non-invasive, real-time measurements, and high sensitivity and selectivity, capable of minimum discomfort for patients, are the main advantages of human breath analysis. At present, monitoring of volatile biomarkers in breath is commonly useful for diagnostic screening, treatment for specific conditions, therapy monitoring, control of exogenous gases (such as bacterial and poisonous emissions), as well as for analysis of metabolic gases.

  14. Mid-infrared laser absorption spectroscopy of NO2 at elevated temperatures

    NASA Astrophysics Data System (ADS)

    Sur, Ritobrata; Peng, Wen Yu; Strand, Christopher; Mitchell Spearrin, R.; Jeffries, Jay B.; Hanson, Ronald K.; Bekal, Anish; Halder, Purbasha; Poonacha, Samhitha P.; Vartak, Sameer; Sridharan, Arun K.

    2017-01-01

    A mid-infrared quantum cascade laser absorption sensor was developed for in-situ detection of NO2 in high-temperature gas environments. A cluster of spin-split transitions near 1599.9 cm-1 from the ν3 absorption band of NO2 was selected due to the strength of these transitions and the low spectral interference from water vapor within this region. Temperature- and species-dependent collisional broadening parameters of ten neighboring NO2 transitions with Ar, O2, N2, CO2 and H2O were measured and reported. The spectral model was validated through comparisons with direct absorption spectroscopy measurements of NO2 seeded in various bath gases. The performance of the scanned wavelength modulation spectroscopy (WMS)-based sensor was demonstrated in a combustion exhaust stream seeded with varying flow rates of NO2, achieving reliable detection of 1.45 and 1.6 ppm NO2 by mole at 600 K and 800 K, respectively, with a measurement uncertainty of ±11%. 2σ noise levels of 360 ppb and 760 ppb were observed at 600 K and 800 K, respectively, in an absorption path length of 1.79 m.

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

    NASA Technical Reports Server (NTRS)

    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

  16. Differentiation of Leishmania species by FT-IR spectroscopy

    NASA Astrophysics Data System (ADS)

    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.

  17. Influence of polarity of solvents on IR absorption and Raman spectra of ascorbic acid

    NASA Astrophysics Data System (ADS)

    Kutsenko, S. A.; Danyaeva, Y. S.; Maximova, S. V.

    2018-04-01

    The results of numerical calculations of IR absorption and Raman spectra of ascorbic acid in polar and nonpolar solutions are presented. The dependence of the change in the total energy and the dipole moment of the molecule on the characteristics of the solvents was investigated using the two solvation models. Spectral bands and the corresponding structural groups of the molecule are found, the characteristics of which are most vulnerable to solvents.

  18. QCL- and CO_2 Laser-Based Mid-Ir Spectrometers for High Accuracy Molecular Spectroscopy

    NASA Astrophysics Data System (ADS)

    Sow, P. L. T.; Chanteau, B.; Auguste, F.; Mejri, S.; Tokunaga, S. K.; Argence, B.; Lopez, O.; Chardonnet, C.; Amy-Klein, A.; Daussy, C.; Darquie, B.; Nicolodi, D.; Abgrall, M.; Le Coq, Y.; Santarelli, G.

    2013-06-01

    With their rich internal structure, molecules can play a decisive role in precision tests of fundamental physics. They are now being used, for example in our group, to test fundamental symmetries such as parity and time reversal, and to measure either absolute values of fundamental constants or their temporal variation. Most of those experiments can be cast as the measurement of molecular frequencies. Ultra-stable and accurate sources in the mid-IR spectral region, the so-called molecular fingerprint region that hosts many intense rovibrational signatures, are thus highly desirable. We report on the development of a widely tunable quantum cascade laser (QCL) based spectrometer. Our first characterization of a free-running cw near-room-temperature DFB 10.3 μm QCL led to a ˜200 kHz linewidth beat-note with our frequency-stabilized CO_2 laser. Narrowing of the QCL linewidth was achieved by straightforwardly phase-locking the QCL to the CO_2 laser. The great stability of the CO_2 laser was transferred to the QCL resulting in a record linewidth of a few tens of hertz. The use of QCLs will allow the study of any species showing absorption between 3 and 25 μm which will broaden the scope of our experimental setups dedicated to molecular spectroscopy-based precision measurements. Eventually we want to lock the QCL to a frequency comb itself stabilized to an ultra-stable near-IR reference provided via a 43-km long fibre by the French metrological institute and monitored against atomic fountain clocks. We report on the demonstration of this locking-scheme with a ˜10 μm CO_2 laser resulting in record 10^{-14}-10^{-15} fractional accuracy and stability. Stabilizing a QCL this way will free us from having to lock it to a molecular transition or a CO_2 laser. It will make it possible for any laboratory to have a stabilized QCL at any desired wavelength with spectral performances currently only achievable in the visible and near-IR, in metrological institutes.

  19. Advanced algorithms for the identification of mixtures using condensed-phase FT-IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Arnó, Josep; Andersson, Greger; Levy, Dustin; Tomczyk, Carol; Zou, Peng; Zuidema, Eric

    2011-06-01

    FT-IR spectroscopy is the technology of choice to identify solid and liquid phase unknown samples. Advances in instrument portability have made possible the use of FT-IR spectroscopy in emergency response and military field applications. The samples collected in those harsh environments are rarely pure and typically contain multiple chemical species in water, sand, or inorganic matrices. In such critical applications, it is also desired that in addition to broad chemical identification, the user is warned immediately if the sample contains a threat or target class material (i.e. biological, narcotic, explosive). The next generation HazMatID 360 combines the ruggedized design and functionality of the current HazMatID with advanced mixture analysis algorithms. The advanced FT-IR instrument allows effective chemical assessment of samples that may contain one or more interfering materials like water or dirt. The algorithm was the result of years of cumulative experience based on thousands of real-life spectra sent to our ReachBack spectral analysis service by customers in the field. The HazMatID 360 combines mixture analysis with threat detection and chemical hazard classification capabilities to provide, in record time, crucial information to the user. This paper will provide an overview of the software and algorithm enhancements, in addition to examples of improved performance in mixture identification.

  20. Trace gas absorption spectroscopy using laser difference-frequency spectrometer for environmental application

    NASA Technical Reports Server (NTRS)

    Chen, W.; Cazier, F.; Boucher, D.; Tittel, F. K.; Davies, P. B.

    2001-01-01

    A widely tunable infrared spectrometer based on difference frequency generation (DFG) has been developed for organic trace gas detection by laser absorption spectroscopy. On-line measurements of concentration of various hydrocarbons, such as acetylene, benzene, and ethylene, were investigated using high-resolution DFG trace gas spectroscopy for highly sensitive detection.

  1. X-ray absorption spectroscopy: EXAFS (Extended X-ray Absorption Fine Structure) and XANES (X-ray Absorption Near Edge Structure)

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

    Alp, E.E.; Mini, S.M.; Ramanathan, M.

    1990-04-01

    The x-ray absorption spectroscopy (XAS) had been an essential tool to gather spectroscopic information about atomic energy level structure in the early decades of this century. It has also played an important role in the discovery and systematization of rare-earth elements. The discovery of synchrotron radiation in 1952, and later the availability of broadly tunable synchrotron based x-ray sources have revitalized this technique since the 1970's. The correct interpretation of the oscillatory structure in the x-ray absorption cross-section above the absorption edge by Sayers et. al. has transformed XAS from a spectroscopic tool to a structural technique. EXAFS (Extended X-raymore » Absorption Fine Structure) yields information about the interatomic distances, near neighbor coordination numbers, and lattice dynamics. An excellent description of the principles and data analysis techniques of EXAFS is given by Teo. XANES (X-ray Absorption Near Edge Structure), on the other hand, gives information about the valence state, energy bandwidth and bond angles. Today, there are about 50 experimental stations in various synchrotrons around the world dedicated to collecting x-ray absorption data from the bulk and surfaces of solids and liquids. In this chapter, we will give the basic principles of XAS, explain the information content of essentially two different aspects of the absorption process leading to EXAFS and XANES, and discuss the source and samples limitations.« less

  2. 193Ir Mössbauer spectroscopy of Pt-IrO 2 nanoparticle catalysts developed for detection and removal of carbon monoxide from air

    NASA Astrophysics Data System (ADS)

    Sawicki, J. A.; Marcinkowska, K.; Wagner, F. E.

    2010-08-01

    Mössbauer spectroscopy of 73.0 keV gamma-ray transition in 193Ir and supplementary analytical techniques were used to study the microstructure and chemical form of polymer-supported hydrophobic bimetallic Pt-Ir catalysts for detection and removal of CO from humid air at ambient conditions. The catalysts, typically with a composition of 9 wt.% Pt and 1 wt.% Ir, were prepared by incipient wetness impregnation of polystyrene-divinylbenzene (SDB) granules with ethanol solutions of hexachloroplatinic and hexachloroiridic acids. This procedure, followed by reduction in H 2 or CO at only 200 °C or 250 °C, resulted in formation of highly-dispersed Pt-Ir particles usually smaller than 20 nm and having high catalytic activity and selectivity. Mössbauer spectra of 73.0 keV gamma-ray transition in 193Ir were taken after consecutive steps of preparation and exposure of catalysts to better understand and further improve the fabrication processes. In the as-impregnated state, iridium was found mostly as Ir(III) in [IrCl 6] 3- ions, with only a small fraction of Ir(IV) in [IrCl 6] 2- ions. The iridium in bimetallic clusters formed by reduction in hydrogen showed a strong tendency towards oxidation on exposure to air at room temperature, while Pt remained mostly metallic. In the most active and stable catalysts, the Ir and Pt in metallic regions of the clusters did not tend to segregate, unlike in Pt-Ir/silica-supported catalysts studied by us earlier. Further, this study shows that the IrO 2-like regions in the clusters exhibit stronger deviations from local symmetry and stoichiometry of crystalline IrO 2 than observed previously in Pt-Ir/silica catalysts. Our study also indicates that in the examined Pt-IrO 2 nanoparticles iridium largely provides the dissociative O 2 adsorption sites, while the CO adsorption occurs primarily at metallic Pt sites.

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

    USDA-ARS?s Scientific Manuscript database

    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. Development of a Differential Optical Absorption Spectroscopy System Using HighLuminance LED for Measurement of NO2

    NASA Astrophysics Data System (ADS)

    Fukuchi, Tetsuo; Nayuki, Takuya; Mori, Hideto; Goto, Naohiko; Fujii, Takashi; Nemoto, Koshichi

    A differential optical absorption spectroscopy (DOAS) system for measurement of atmospheric NO2 was developed. The system uses a battery-operated, high luminance LED and a fiber-coupled spectrometer, and is portable. Laboratory experiments using a gas cell of length 0.22 m with varying NO2 concentrations were performed to evaluate the sensitivity of the DOAS system. The DOAS measurement results are in agreement with NO2 concentrations obtained simultaneously by a FT-IR (Fourier Transform Infrared) system for NO2 concentrations down to 20 ppm. Experiments with an optical path length of 93 m were also performed, and NO2 concentrations down to 0.20 ppm were measured. Since measurement of atmospheric NO2, which is in the order of several tens of ppb, requires optical path lengths of several hundred m, system improvements to improve the signal detection are necessary.

  5. Chapter 1.1 Crystallinity of Nanocellulose Materials by Near-IR FT-Raman Spectroscopy

    Treesearch

    Umesh P. Agarwal; Richard S. Reiner; Sally A. Ralph

    2013-01-01

    Considering that crystallinity is one of the important properties that influence the end use of cellulose nanomaterials, it is important that the former be measured accurately. Recently, a new method based on near-IR FTRaman spectroscopy was proposed to determine cellulose I crystallinity. It was reported that in the Raman spectrum of cellulose materials, the...

  6. Pathlength Determination for Gas in Scattering Media Absorption Spectroscopy

    PubMed Central

    Mei, Liang; Somesfalean, Gabriel; Svanberg, Sune

    2014-01-01

    Gas in scattering media absorption spectroscopy (GASMAS) has been extensively studied and applied during recent years in, e.g., food packaging, human sinus monitoring, gas diffusion studies, and pharmaceutical tablet characterization. The focus has been on the evaluation of the gas absorption pathlength in porous media, which a priori is unknown due to heavy light scattering. In this paper, three different approaches are summarized. One possibility is to simultaneously monitor another gas with known concentration (e.g., water vapor), the pathlength of which can then be obtained and used for the target gas (e.g., oxygen) to retrieve its concentration. The second approach is to measure the mean optical pathlength or physical pathlength with other methods, including time-of-flight spectroscopy, frequency-modulated light scattering interferometry and the frequency domain photon migration method. By utilizing these methods, an average concentration can be obtained and the porosities of the material are studied. The last method retrieves the gas concentration without knowing its pathlength by analyzing the gas absorption line shape, which depends upon the concentration of buffer gases due to intermolecular collisions. The pathlength enhancement effect due to multiple scattering enables also the use of porous media as multipass gas cells for trace gas monitoring. All these efforts open up a multitude of different applications for the GASMAS technique. PMID:24573311

  7. UV laser long-path absorption spectroscopy

    NASA Technical Reports Server (NTRS)

    Dorn, Hans-Peter; Brauers, Theo; Neuroth, Rudolf

    1994-01-01

    Long path Differential Optical Absorption Spectroscopy (DOAS) using a picosecond UV laser as a light source was developed in our institute. Tropospheric OH radicals are measured by their rotational absorption lines around 308 nm. The spectra are obtained using a high resolution spectrograph. The detection system has been improved over the formerly used optomechanical scanning device by application of a photodiode array which increased the observed spectral range by a factor of 6 and which utilizes the light much more effectively leading to a considerable reduction of the measurement time. This technique provides direct measurements of OH because the signal is given by the product of the absorption coefficient and the OH concentration along the light path according to Lambert-Beers law. No calibration is needed. Since the integrated absorption coefficient is well known the accuracy of the measurement essentially depends on the extent to which the OH absorption pattern can be detected in the spectra. No interference by self generated OH radicals in the detection lightpath has been observed. The large bandwidth (greater than 0.15 nm) and the high spectral resolution (1.5 pm) allows absolute determination of interferences by other trace gas absorptions. The measurement error is directly accessible from the absorption-signal to baseline-noise ratio in the spectra. The applicability of the method strongly depends on visibility. Elevated concentrations of aerosols lead to considerable attenuation of the laser light which reduces the S/N-ratio. In the moderately polluted air of Julich, where we performed a number of OH measurement spectra. In addition absorption features of unidentified species were frequently detected. A quantitative deconvolution even of the known species is not easy to achieve and can leave residual structures in the spectra. Thus interferences usually increase the noise and deteriorate the OH detection sensitivity. Using diode arrays for sensitive

  8. Electrochemical Dissolution of Iridium and Iridium Oxide Particles in Acidic Media: Transmission Electron Microscopy, Electrochemical Flow Cell Coupled to Inductively Coupled Plasma Mass Spectrometry, and X-ray Absorption Spectroscopy Study.

    PubMed

    Jovanovič, Primož; Hodnik, Nejc; Ruiz-Zepeda, Francisco; Arčon, Iztok; Jozinović, Barbara; Zorko, Milena; Bele, Marjan; Šala, Martin; Šelih, Vid Simon; Hočevar, Samo; Gaberšček, Miran

    2017-09-13

    Iridium-based particles, regarded as the most promising proton exchange membrane electrolyzer electrocatalysts, were investigated by transmission electron microscopy and by coupling of an electrochemical flow cell (EFC) with online inductively coupled plasma mass spectrometry. Additionally, studies using a thin-film rotating disc electrode, identical location transmission and scanning electron microscopy, as well as X-ray absorption spectroscopy have been performed. Extremely sensitive online time-and potential-resolved electrochemical dissolution profiles revealed that Ir particles dissolve well below oxygen evolution reaction (OER) potentials, presumably induced by Ir surface oxidation and reduction processes, also referred to as transient dissolution. Overall, thermally prepared rutile-type IrO 2 particles are substantially more stable and less active in comparison to as-prepared metallic and electrochemically pretreated (E-Ir) analogues. Interestingly, under OER-relevant conditions, E-Ir particles exhibit superior stability and activity owing to the altered corrosion mechanism, where the formation of unstable Ir(>IV) species is hindered. Due to the enhanced and lasting OER performance, electrochemically pre-oxidized E-Ir particles may be considered as the electrocatalyst of choice for an improved low-temperature electrochemical hydrogen production device, namely a proton exchange membrane electrolyzer.

  9. Two-Photon Absorption Spectroscopy of Rubidium with a Dual-Comb Tequnique

    NASA Astrophysics Data System (ADS)

    Nishiyama, Akiko; Yoshida, Satoru; Hariki, Takuya; Nakajima, Yoshiaki; Minoshima, Kaoru

    2017-06-01

    Dual-comb spectroscopies have great potential for high-resolution molecular and atomic spectroscopies, thanks to the broadband comb spectrum consisting of dense narrow modes. In this study, we apply the dual-comb system to Doppler-free two-photon absorption spectroscopy. The outputs of two frequency combs excite several two-photon transitions of rubidium, and we obtained broadband Doppler-free spectra from dual-comb fluorescence signals. The fluorescence detection scheme circumvents the sensitivity limit which is effectively determined by the dynamic range of photodetectors in absorption-based dual-comb spectroscopies. Our system realized high-sensitive, Doppler-free high-resolution and broadband atomic spectroscopy. A part of observed spectra of 5S_{1/2} - 5D_{5/2} transition is shown in the figure. The hyperfine structures of the F" = 1 - F' = 3,2,1 transitions are fully-resolved and the spectral widths are approximately 5 MHz. The absolute frequency axis is precisely calibrated from comb mode frequencies which were stabilized to a GPS-disciplined clock. This work was supported by JST through the ERATO MINOSHIMA Intelligent Optical Synthesizer Project and Grant-in-Aid for JSPS Fellows (16J02345). A. Nishiyama, S. Yoshida, Y. Nakajima, H. Sasada, K. Nakagawa, A. Onae, K. and Minoshima, Opt. Express 24, 25894 (2016). A. Hipke, S. A. Meek, T. Ideguchi, T.W. Hänsch, and N. Picqué, Phys. Rev. A 90, 011805(R) (2014).

  10. Diode laser absorption sensors for gas-dynamic and combustion flows

    NASA Technical Reports Server (NTRS)

    Allen, M. G.

    1998-01-01

    Recent advances in room-temperature, near-IR and visible diode laser sources for tele-communication, high-speed computer networks, and optical data storage applications are enabling a new generation of gas-dynamic and combustion-flow sensors based on laser absorption spectroscopy. In addition to conventional species concentration and density measurements, spectroscopic techniques for temperature, velocity, pressure and mass flux have been demonstrated in laboratory, industrial and technical flows. Combined with fibreoptic distribution networks and ultrasensitive detection strategies, compact and portable sensors are now appearing for a variety of applications. In many cases, the superior spectroscopic quality of the new laser sources compared with earlier cryogenic, mid-IR devices is allowing increased sensitivity of trace species measurements, high-precision spectroscopy of major gas constituents, and stable, autonomous measurement systems. The purpose of this article is to review recent progress in this field and suggest likely directions for future research and development. The various laser-source technologies are briefly reviewed as they relate to sensor applications. Basic theory for laser absorption measurements of gas-dynamic properties is reviewed and special detection strategies for the weak near-IR and visible absorption spectra are described. Typical sensor configurations are described and compared for various application scenarios, ranging from laboratory research to automated field and airborne packages. Recent applications of gas-dynamic sensors for air flows and fluxes of trace atmospheric species are presented. Applications of gas-dynamic and combustion sensors to research and development of high-speed flows aeropropulsion engines, and combustion emissions monitoring are presented in detail, along with emerging flow control systems based on these new sensors. Finally, technology in nonlinear frequency conversion, UV laser materials, room

  11. Single-ended retroreflection sensors for absorption spectroscopy in high-temperature environments

    NASA Astrophysics Data System (ADS)

    Melin, Scott T.; Wang, Ze; Neal, Nicholas J.; Rothamer, David A.; Sanders, Scott T.

    2017-04-01

    Novel single-ended sensor arrangements are demonstrated for in situ absorption spectroscopy in combustion and related test articles. A single-ended optical access technique based on back-reflection from a polished test article surface is presented. H2O vapor absorption spectra were measured at 10 kHz in a homogeneous-charge compression-ignition engine using a sensor of this design collecting back-reflection from a polished piston surface. The measured spectra show promise for high-repetition-rate measurements in practical combustion devices. A second sensor was demonstrated based on a modification to this optical access technique. The sensor incorporates a nickel retroreflective surface as back-reflector to reduce sensitivity to beam steering and misalignment. In a propane-fired furnace, H2O vapor absorption spectra were obtained over the range 7315-7550 cm- 1 at atmospheric pressure and temperatures up to 775 K at 20 Hz using an external-cavity diode laser spectrometer. Gas properties of temperature and mole fraction were obtained from this furnace data using a band-shape spectral fitting technique. The temperature accuracy of the band-shape fitting was demonstrated to be ±1.3 K for furnace measurements at atmospheric pressure. These results should extend the range of applications in which absorption spectroscopy sensors are attractive candidates.

  12. Developing a Transdisciplinary Teaching Implement for Atomic Absorption Spectroscopy

    ERIC Educational Resources Information Center

    Drew, John

    2008-01-01

    In this article I explain why I wrote the set of teaching notes on Atomic Absorption Spectroscopy (AAS) and why they look the way they do. The notes were intended as a student reference to question, highlight and write over as much as they wish during an initial practical demonstration of the threshold concept being introduced, in this case…

  13. [The Diagnostics of Detonation Flow External Field Based on Multispectral Absorption Spectroscopy Technology].

    PubMed

    Lü, Xiao-jing; Li, Ning; Weng, Chun-sheng

    2016-03-01

    Compared with traditional sampling-based sensing method, absorption spectroscopy technology is well suitable for detonation flow diagnostics, since it can provide with us fast response, nonintrusive, sensitive solution for situ measurements of multiple flow-field parameters. The temperature and concentration test results are the average values along the laser path with traditional absorption spectroscopy technology, while the boundary of detonation flow external field is unknown and it changes all the time during the detonation engine works, traditional absorption spectroscopy technology is no longer suitable for detonation diagnostics. The trend of line strength with temperature varies with different absorption lines. By increasing the number of absorption lines in the test path, more information of the non-uniform flow field can be obtained. In this paper, based on multispectral absorption technology, the reconstructed model of detonation flow external field distribution was established according to the simulation results of space-time conservation element and solution element method, and a diagnostic method of detonation flow external field was given. The model deviation and calculation error of the least squares method adopted were studied by simulation, and the maximum concentration and temperature calculation error was 20.1% and 3.2%, respectively. Four absorption lines of H2O were chosen and detonation flow was scanned at the same time. The detonation external flow testing system was set up for the valveless gas-liquid continuous pulse detonation engine with the diameter of 80 mm. Through scanning H2O absorption lines with a high frequency of 10 kHz, the on-line detection of detonation external flow was realized by direct absorption method combined with time-division multiplexing technology, and the reconstruction of dynamic temperature distribution was realized as well for the first time, both verifying the feasibility of the test method. The test results

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

    NASA Astrophysics Data System (ADS)

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

    2018-06-01

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

  15. [Determination of Carbaryl in Rice by Using FT Far-IR and THz-TDS Techniques].

    PubMed

    Sun, Tong; Zhang, Zhuo-yong; Xiang, Yu-hong; Zhu, Ruo-hua

    2016-02-01

    Determination of carbaryl in rice by using Fourier transform far-infrared (FT- Far-IR) and terahertz time-domain spectroscopy (THz-TDS) combined with chemometrics was studied and the spectral characteristics of carbaryl in terahertz region was investigated. Samples were prepared by mixing carbaryl at different amounts with rice powder, and then a 13 mm diameter, and about 1 mm thick pellet with polyethylene (PE) as matrix was compressed under the pressure of 5-7 tons. Terahertz time domain spectra of the pellets were measured at 0.5~1.5 THz, and the absorption spectra at 1.6. 3 THz were acquired with Fourier transform far-IR spectroscopy. The method of sample preparation is so simple that it does not need separation and enrichment. The absorption peaks in the frequency range of 1.8-6.3 THz have been found at 3.2 and 5.2 THz by Far-IR. There are several weak absorption peaks in the range of 0.5-1.5 THz by THz-TDS. These two kinds of characteristic absorption spectra were randomly divided into calibration set and prediction set by leave-N-out cross-validation, respectively. Finally, the partial least squares regression (PLSR) method was used to establish two quantitative analysis models. The root mean square error (RMSECV), the root mean square errors of prediction (RMSEP) and the correlation coefficient of the prediction are used as a basis for the model of performance evaluation. For the R,, a higher value is better; for the RMSEC and RMSEP, lower is better. The obtained results demonstrated that the predictive accuracy of. the two models with PLSR method were satisfactory. For the FT-Far-IR model, the correlation between actual and predicted values of prediction samples (Rv) was 0.99. The root mean square error of prediction set (RMSEP) was 0.008 6, and for calibration set (RMSECV) was 0.007 7. For the THz-TDS model, R. was 0. 98, RMSEP was 0.004 4, and RMSECV was 0.002 5. Results proved that the technology of FT-Far-IR and THz- TDS can be a feasible tool for

  16. IR Spectroscopy of Ethylene Glycol Solutions of Dimethylsulfoxide

    NASA Astrophysics Data System (ADS)

    Kononova, E. G.; Rodnikova, M. N.; Solonina, I. A.; Sirotkin, D. A.

    2018-07-01

    Features of ethylene glycol (EG) solutions of dimethylsulfoxide (DMSO) with low and moderate concentrations (from 2 to 50 mol % of DMSO) are studied by IR spectroscopy on a Bruker Tensor 37 FT-IR spectrometer in the wavenumber range of 400 to 4000 cm-1. The main monitored bands are the S=O stretching vibration band of DMSO (1057 cm-1) and the C-O (1086 and 1041 cm-1) and O-H (3350 cm-1) stretching vibration bands of EG. The obtained data show complex DMSO · 2EG to be present in all solutions with the studied concentrations due to formation of H-bonds between the S=O group of DMSO and the OH group of EG. In the concentration range of 6 to 25 mol % DMSO, the OH stretching vibration of EG is found to be broadened (by up to 70 cm-1), suggesting the strengthening of hydrogen bonds in the spatial network of the system due to the solvophobic effect of DMSO molecules and the formation of DMSO · 2EG. Starting from 25 mol % DMSO, narrowing of the OH stretching vibration is noted, and the bands of free DMSO appear along with the DMSO · 2EG complex, suggesting microseparation in the investigated system. At 50 mol % DMSO, the amounts of free and bound species in the system became comparable.

  17. Using Fourier transform IR spectroscopy to analyze biological materials

    PubMed Central

    Baker, Matthew J; Trevisan, Júlio; Bassan, Paul; Bhargava, Rohit; Butler, Holly J; Dorling, Konrad M; Fielden, Peter R; Fogarty, Simon W; Fullwood, Nigel J; Heys, Kelly A; Hughes, Caryn; Lasch, Peter; Martin-Hirsch, Pierre L; Obinaju, Blessing; Sockalingum, Ganesh D; Sulé-Suso, Josep; Strong, Rebecca J; Walsh, Michael J; Wood, Bayden R; Gardner, Peter; Martin, Francis L

    2015-01-01

    IR spectroscopy is an excellent method for biological analyses. It enables the nonperturbative, label-free extraction of biochemical information and images toward diagnosis and the assessment of cell functionality. Although not strictly microscopy in the conventional sense, it allows the construction of images of tissue or cell architecture by the passing of spectral data through a variety of computational algorithms. Because such images are constructed from fingerprint spectra, the notion is that they can be an objective reflection of the underlying health status of the analyzed sample. One of the major difficulties in the field has been determining a consensus on spectral pre-processing and data analysis. This manuscript brings together as coauthors some of the leaders in this field to allow the standardization of methods and procedures for adapting a multistage approach to a methodology that can be applied to a variety of cell biological questions or used within a clinical setting for disease screening or diagnosis. We describe a protocol for collecting IR spectra and images from biological samples (e.g., fixed cytology and tissue sections, live cells or biofluids) that assesses the instrumental options available, appropriate sample preparation, different sampling modes as well as important advances in spectral data acquisition. After acquisition, data processing consists of a sequence of steps including quality control, spectral pre-processing, feature extraction and classification of the supervised or unsupervised type. A typical experiment can be completed and analyzed within hours. Example results are presented on the use of IR spectra combined with multivariate data processing. PMID:24992094

  18. Laser absorption spectroscopy of oxygen confined in highly porous hollow sphere xerogel.

    PubMed

    Yang, Lin; Somesfalean, Gabriel; He, Sailing

    2014-02-10

    An Al2O3 xerogel with a distinctive microstructure is studied for the application of laser absorption spectroscopy of oxygen. The xerogel has an exceptionally high porosity (up to 88%) and a large pore size (up to 3.6 µm). Using the method of gas-in-scattering media absorption spectroscopy (GASMAS), a long optical path length (about 3.5m) and high enhancement factor (over 300 times) are achieved as the result of extremely strong multiple-scattering when the light is transmitted through the air-filled, hollow-sphere alumina xerogel. We investigate how the micro-physical feature influences the optical property. As part of the optical sensing system, the material's gas exchange dynamics are also experimentally studied.

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

    PubMed

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

    2017-12-14

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

  20. Energy-absorption spectroscopy of unitary Fermi gases in a uniform potential

    NASA Astrophysics Data System (ADS)

    Zhang, Pengfei; Yu, Zhenhua

    2018-04-01

    We propose to use the energy absorption spectroscopy to measure the kinetic coefficients of unitary Fermi gases in a uniform potential. We show that, in our scheme, the energy absorption spectrum is proportional to the dynamic structure factor of the system. The profile of the spectrum depends on the shear viscosity η , the thermal conductivity κ , and the superfluid bulk viscosity ξ3. We show that extraction of these coefficients from the spectrum is achievable in present experiments.

  1. Visualizing the Solute Vaporization Interference in Flame Atomic Absorption Spectroscopy

    ERIC Educational Resources Information Center

    Dockery, Christopher R.; Blew, Michael J.; Goode, Scott R.

    2008-01-01

    Every day, tens of thousands of chemists use analytical atomic spectroscopy in their work, often without knowledge of possible interferences. We present a unique approach to study these interferences by using modern response surface methods to visualize an interference in which aluminum depresses the calcium atomic absorption signal. Calcium…

  2. Laser absorption spectroscopy applied to monitoring of short-lived climate pollutants (SLCPs)

    NASA Astrophysics Data System (ADS)

    Wang, Gaoxuan; Shen, Fengjiao; Yi, Hongming; Hubert, Patrice; Deguine, Alexandre; Petitprez, Denis; Maamary, Rabih; Augustin, Patrick; Fourmentin, Marc; Fertein, Eric; Sigrist, Markus W.; Ba, Tong-Nguyen; Chen, Weidong

    2018-06-01

    Enhanced mitigation of short-lived climate pollutants (SLCPs) has been recently paid more attention in order to provide more sizeable short-term reductions of global warming effects over the next several decades. We overview in this article our recent progress in the development of spectroscopic instruments for optical monitoring of major SLCPs based on laser absorption spectroscopy. Methane (CH4) and black carbon (BC) are the most important SLCPs contributing to the human enhancement of the global greenhouse effect after CO2. We present optical sensing of these two climate-change related atmospheric species to illustrate how "classical" spectroscopy can help to address today's challenging issues: (1) Photoacoustic measurements of BC optical absorption coefficient in order to determine its radiative-forcing related optical parameters (such as mass absorption coefficient, absorption Ångström coefficient) with higher precision (∼7.4% compared to 12-30% for filter-based methods routinely used nowadays). The 1σ (SNR = 1) minimum measurable volumetric mass density of 21 ng/m3 (in 60 s) for black carbon. (2) Direct absorption spectroscopy-based monitoring of methane (CH4) in field campaign to identify pollution source in conjunction with air mass back-trajectory modeling. Using a White-type multipass cell (an effective path-length of 175 m), a 1σ detection limit of 33.3 ppb in 218 s was achieved with a relative measurement precision of 1.1% and an overall measurement uncertainty of about 5.1%. Performance of the custom, lab-based instruments (in terms of detection limits, measurement precision, temporal response, etc.), spectroscopic measurement aspects, experimental details, spectral data processing, analysis and modeling of the observed environmental episode will be presented and discussed.

  3. Gaz Phase IR and UV Spectroscopy of Neutral Contact Ion Pairs

    NASA Astrophysics Data System (ADS)

    Habka, Sana; Brenner, Valerie; Mons, Michel; Gloaguen, Eric

    2016-06-01

    Cations and anions, in solution, tend to pair up forming ion pairs. They play a crucial role in many fundamental processes in ion-concentrated solutions and living organisms. Despite their importance and vast applications in physics, chemistry and biochemistry, they remain difficult to characterize namely because of the coexistence of several types of pairing in solution. However, an interesting alternative consists in applying highly selective gas phase spectroscopy which can offer new insights on these neutral ion pairs. Our study consists in characterizing contact ion pairs (CIPs) in isolated model systems (M+, Ph-(CH2)n-COO- with M=Li, Na, K, Rb, Cs, and n=1-3), to determine their spectral signatures and compare them to ion pairs in solution. We have used laser desorption to vaporize a solid tablet containing the desired salt. Structural information for each system was obtained by mass-selective, UV and IR laser spectroscopy combined with high level quantum chemistry calculations1. Evidence of the presence of neutral CIPs was found by scanning the π-π* transition of the phenyl ring using resonant two-photon ionization (R2PI). Then, conformational selective IR/UV double resonance spectra were recorded in the CO2- stretch region for each conformation detected. The good agreement between theoretical data obtained at the BSSE-corrected-fullCCSD(T)/dhf-TZVPP//B97-D3/dhf-TZVPP level and experimental IR spectra led us to assign the 3D structure for each ion pair formed. Spectral signatures of (M+, Ph-CH2-COO-) pairs, were assigned to a bidentate CIPs between the alkali cation and the carboxylate group. In the case of (Li+, Ph-(CH2)3-COO-) pairs, the presence of a flexible side chain promotes a cation-π interaction leading to a tridentate O-O-π structure with its unique IR and UV signatures. IR spectra obtained on isolated CIPs were found very much alike the ones published on lithium and sodium acetate in solution2. However, in the case of sodium acetate, solution

  4. Enhanced Vibrational Spectroscopies as Tools for Small Molecule Biosensing

    PubMed Central

    Boujday, Souhir; Lamy de la Chapelle, Marc; Srajer, Johannes; Knoll, Wolfgang

    2015-01-01

    In this short summary we summarize some of the latest developments in vibrational spectroscopic tools applied for the sensing of (small) molecules and biomolecules in a label-free mode of operation. We first introduce various concepts for the enhancement of InfraRed spectroscopic techniques, including the principles of Attenuated Total Reflection InfraRed (ATR-IR), (phase-modulated) InfraRed Reflection Absorption Spectroscopy (IRRAS/PM-IRRAS), and Surface Enhanced Infrared Reflection Absorption Spectroscopy (SEIRAS). Particular attention is put on the use of novel nanostructured substrates that allow for the excitation of propagating and localized surface plasmon modes aimed at operating additional enhancement mechanisms. This is then be complemented by the description of the latest development in Surface- and Tip-Enhanced Raman Spectroscopies, again with an emphasis on the detection of small molecules or bioanalytes. PMID:26343666

  5. A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface

    NASA Astrophysics Data System (ADS)

    Erikat, I. A.; Hamad, B. A.

    2013-11-01

    We employ density functional theory to examine the adsorption and absorption of carbon atom as well as the dissociation of carbon monoxide on Ir(100) surface. We find that carbon atoms bind strongly with Ir(100) surface and prefer the high coordination hollow site for all coverages. In the case of 0.75 ML coverage of carbon, we obtain a bridging metal structure due to the balance between Ir-C and Ir-Ir interactions. In the subsurface region, the carbon atom prefers the octahedral site of Ir(100) surface. We find large diffusion barrier for carbon atom into Ir(100) surface (2.70 eV) due to the strong bonding between carbon atom and Ir(100) surface, whereas we find a very small segregation barrier (0.22 eV) from subsurface to the surface. The minimum energy path and energy barrier for the dissociation of CO on Ir(100) surface are obtained by using climbing image nudge elastic band. The energy barrier of CO dissociation on Ir(100) surface is found to be 3.01 eV, which is appreciably larger than the association energy (1.61 eV) of this molecule.

  6. A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface.

    PubMed

    Erikat, I A; Hamad, B A

    2013-11-07

    We employ density functional theory to examine the adsorption and absorption of carbon atom as well as the dissociation of carbon monoxide on Ir(100) surface. We find that carbon atoms bind strongly with Ir(100) surface and prefer the high coordination hollow site for all coverages. In the case of 0.75 ML coverage of carbon, we obtain a bridging metal structure due to the balance between Ir-C and Ir-Ir interactions. In the subsurface region, the carbon atom prefers the octahedral site of Ir(100) surface. We find large diffusion barrier for carbon atom into Ir(100) surface (2.70 eV) due to the strong bonding between carbon atom and Ir(100) surface, whereas we find a very small segregation barrier (0.22 eV) from subsurface to the surface. The minimum energy path and energy barrier for the dissociation of CO on Ir(100) surface are obtained by using climbing image nudge elastic band. The energy barrier of CO dissociation on Ir(100) surface is found to be 3.01 eV, which is appreciably larger than the association energy (1.61 eV) of this molecule.

  7. Oxide films state analysis by IR spectroscopy based on the simple oscillator approximation

    NASA Astrophysics Data System (ADS)

    Volkov, N. V.; Yakutkina, T. V.; Karpova, V. V.

    2017-05-01

    Stabilization of structure-phase state in a wide temperature range is one of the most important problems of improving properties of oxide compounds. As such, the search of new effective methods for obtaining metal oxides with desired physic-chemical, electro-physical and thermal properties and their control is important and relevant. The aim of this work is identification features state of the oxide films of some metals Be, Al, Fe, Cu, Zr on the metal surface of the polycrystalline samples by infrared spectroscopy. To identify the resonance emission bands the algorithm of IR-spectra processing was developed and realized on the basis of table processor EXCEL-2010, which allow revealing characteristic resonance bands successfully and identification of inorganic chemical compounds. In the frame of simple oscillator model, resonance frequencies of normal vibrations of water and some inorganic compounds: metal oxides - Be, Al, Fe, Cu, Zr were calculated and characteristic frequencies for different states (aggregate, deformation, phase) were specified. By means of IR-spectroscopy fundamental possibility of revealing oxides films on metal substrate features state is shown, that allow development and optimization of the technology for production of the oxide films with desired properties.

  8. Probing the Circumstellar Disks of Be Stars with Contemporaneous Optical and IR Spectroscopy

    NASA Astrophysics Data System (ADS)

    Bjorkman, Karen S.; Hesselbach, E. N.; Wisniewski, J. P.; Bjorkman, J. E.

    2006-12-01

    Asymmetric double-peaked hydrogen emission line profiles in classical Be stars have been interpreted as evidence of one-armed density waves in the circumstellar disks. Contemporaneous optical and IR spectroscopy can aid in mapping the density structure of these one-armed waves as a function of radius. Furthermore, variability has been detected in these stars over both short (days to weeks) and longer (months) time-scales. We present preliminary results from contemporaneous Ritter Observatory (Hα) and IRTF SpeX (0.8-5.4 μm) spectroscopy of 16 classical Be stars observed in September 2005 and January 2006. The data illustrate a range of line profiles common in Be stars and show significant variability. These observations are the first of a larger project to utilize combined optical and IR data to investigate the physical details of these circumstellar disks. This research has been supported in part by a NASA GSRP fellowship to JPW, a NASA LTSA grant to KSB, and an NSF grant to JEB. We thank the NASA IRTF for observing time allocations and support. We thank the Ritter observing team, and especially Nancy Morrison, for crucial assistance with the supporting optical observations.

  9. Quantum Chemical Design Guidelines for Absorption and Emission Color Tuning of fac-Ir(ppy)₃ Complexes.

    PubMed

    Natori, Yoshiki; Kitagawa, Yasutaka; Aoki, Shogo; Teramoto, Rena; Tada, Hayato; Era, Iori; Nakano, Masayoshi

    2018-03-05

    The fac -Ir(ppy)₃ complex, where ppy denotes 2-phenylpyridine, is one of the well-known luminescent metal complexes having a high quantum yield. However, there have been no specific molecular design guidelines for color tuning. For example, it is still unclear how its optical properties are changed when changing substitution groups of ligands. Therefore, in this study, differences in the electronic structures and optical properties among several substituted fac -Ir(ppy)₃ derivatives are examined in detail by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. On the basis of those results, we present rational design guidelines for absorption and emission color tuning by modifying the species of substituents and their substitution positions.

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

    NASA Technical Reports Server (NTRS)

    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.

  11. DETERMINING BERYLLIUM IN DRINKING WATER BY GRAPHITE FURNACE ATOMIC ABSORPTION SPECTROSCOPY

    EPA Science Inventory

    A direct graphite furnace atomic absorption spectroscopy method for the analysis of beryllium in drinking water has been derived from a method for determining beryllium in urine. Ammonium phosphomolybdate and ascorbic acid were employed as matrix modifiers. The matrix modifiers s...

  12. Attenuated total reflectance-FT-IR spectroscopy for gunshot residue analysis: potential for ammunition determination.

    PubMed

    Bueno, Justin; Sikirzhytski, Vitali; Lednev, Igor K

    2013-08-06

    The ability to link a suspect to a particular shooting incident is a principal task for many forensic investigators. Here, we attempt to achieve this goal by analysis of gunshot residue (GSR) through the use of attenuated total reflectance (ATR) Fourier transform infrared spectroscopy (FT-IR) combined with statistical analysis. The firearm discharge process is analogous to a complex chemical process. Therefore, the products of this process (GSR) will vary based upon numerous factors, including the specific combination of the firearm and ammunition which was discharged. Differentiation of FT-IR data, collected from GSR particles originating from three different firearm-ammunition combinations (0.38 in., 0.40 in., and 9 mm calibers), was achieved using projection to latent structures discriminant analysis (PLS-DA). The technique was cross (leave-one-out), both internally and externally, validated. External validation was achieved via assignment (caliber identification) of unknown FT-IR spectra from unknown GSR particles. The results demonstrate great potential for ATR-FT-IR spectroscopic analysis of GSR for forensic purposes.

  13. Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy as a Forensic Method to Determine the Composition of Inks Used to Print the United States One-cent Blue Benjamin Franklin Postage Stamps of the 19th Century.

    PubMed

    Brittain, Harry G

    2016-01-01

    Through the combined use of infrared (IR) absorption spectroscopy and attenuated total reflectance (ATR) sampling, the composition of inks used to print the many different types of one-cent Benjamin Franklin stamps of the 19th century has been established. This information permits a historical evaluation of the formulations used at various times, and also facilitates the differentiation of the various stamps from each other. In two instances, the ink composition permits the unambiguous identification of stamps whose appearance is identical, and which (until now) have only been differentiated through estimates of the degree of hardness or softness of the stamp paper, or through the presence or absence of a watermark in the paper. In these instances, the use of ATR Fourier transform infrared spectroscopy (FT-IR) spectroscopy effectively renders irrelevant two 100-year-old practices of stamp identification. Furthermore, since the use of ATR sampling makes it possible to obtain the spectrum of a stamp still attached to its cover, it is no longer necessary to identify these blue Franklin stamps using their cancellation dates. © The Author(s) 2015.

  14. Pigment and Binder Concentrations in Modern Paint Samples Determined by IR and Raman Spectroscopy.

    PubMed

    Wiesinger, Rita; Pagnin, Laura; Anghelone, Marta; Moretto, Ligia M; Orsega, Emilio F; Schreiner, Manfred

    2018-06-18

    Knowledge of the techniques employed by artists, such as the composition of the paints, colour palette, and painting style, is of crucial importance not only to attribute works of art to the workshop or artist but also to develop strategies and measures for the conservation and restoration of the art. While much research has been devoted to investigating the composition of an artist's materials from a qualitative point of view, little effort has been made in terms of quantitative analyses. This study aims to quantify the relative concentrations of binders (acrylic and alkyd) and inorganic pigments in different paint samples by IR and Raman spectroscopies. To perform this quantitative evaluation, reference samples of known concentrations were prepared to obtain calibration plots. In a further step, the quantification method was verified by additional test samples and commercially available paint tubes. The results obtained confirm that the quantitative method developed for IR and Raman spectroscopy is able to efficiently determine different pigment and binder concentrations of paint samples with high accuracy. © 2018 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  15. Reverse saturable absorption (RSA) in fluorinated iridium derivatives

    NASA Astrophysics Data System (ADS)

    Ferry, Michael J.; O'Donnell, Ryan M.; Bambha, Neal; Ensley, Trenton R.; Shensky, William M.; Shi, Jianmin

    2017-08-01

    The photophysical properties of cyclometallated iridium compounds are beneficial for nonlinear optical (NLO) applications, such as the design of reverse saturable absorption (RSA) materials. We report on the NLO characterization of a family of compounds of the form [Ir(pbt)2(LX)], where pbt is 2-phenylbenzothiazole and LX is a beta-diketonate ligand. In particular, we investigate the effects of trifluoromethylation on compound solubility and photophysics compared to the parent acetylacetonate (acac) version. The NLO properties, such as the singlet and triplet excited-state cross sections, of these compounds were measured using the Z-scan technique. The excited-state lifetimes were determined from visible transient absorption spectroscopy.

  16. Observation and theory of reorientation-induced spectral diffusion in polarization-selective 2D IR spectroscopy.

    PubMed

    Kramer, Patrick L; Nishida, Jun; Giammanco, Chiara H; Tamimi, Amr; Fayer, Michael D

    2015-05-14

    In nearly all applications of ultrafast multidimensional infrared spectroscopy, the spectral degrees of freedom (e.g., transition frequency) and the orientation of the transition dipole are assumed to be decoupled. We present experimental results which confirm that frequency fluctuations can be caused by rotational motion and observed under appropriate conditions. A theory of the frequency-frequency correlation function (FFCF) observable under various polarization conditions is introduced, and model calculations are found to reproduce the qualitative trends in FFCF rates. The FFCF determined with polarization-selective two-dimensional infrared (2D IR) spectroscopy is a direct reporter of the frequency-rotational coupling. For the solute methanol in a room temperature ionic liquid, the FFCF of the hydroxyl (O-D) stretch decays due to spectral diffusion with different rates depending on the polarization of the excitation pulses. The 2D IR vibrational echo pulse sequence consists of three excitation pulses that generate the vibrational echo, a fourth pulse. A faster FFCF decay is observed when the first two excitation pulses are polarized perpendicular to the third pulse and the echo, 〈XXY Y〉, than in the standard all parallel configuration, 〈XXXX〉, in which all four pulses have the same polarization. The 2D IR experiment with polarizations 〈XY XY〉 ("polarization grating" configuration) gives a FFCF that decays even more slowly than in the 〈XXXX〉 configuration. Polarization-selective 2D IR spectra of bulk water do not exhibit polarization-dependent FFCF decays; spectral diffusion is effectively decoupled from reorientation in the water system.

  17. Observation and theory of reorientation-induced spectral diffusion in polarization-selective 2D IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Kramer, Patrick L.; Nishida, Jun; Giammanco, Chiara H.; Tamimi, Amr; Fayer, Michael D.

    2015-05-01

    In nearly all applications of ultrafast multidimensional infrared spectroscopy, the spectral degrees of freedom (e.g., transition frequency) and the orientation of the transition dipole are assumed to be decoupled. We present experimental results which confirm that frequency fluctuations can be caused by rotational motion and observed under appropriate conditions. A theory of the frequency-frequency correlation function (FFCF) observable under various polarization conditions is introduced, and model calculations are found to reproduce the qualitative trends in FFCF rates. The FFCF determined with polarization-selective two-dimensional infrared (2D IR) spectroscopy is a direct reporter of the frequency-rotational coupling. For the solute methanol in a room temperature ionic liquid, the FFCF of the hydroxyl (O-D) stretch decays due to spectral diffusion with different rates depending on the polarization of the excitation pulses. The 2D IR vibrational echo pulse sequence consists of three excitation pulses that generate the vibrational echo, a fourth pulse. A faster FFCF decay is observed when the first two excitation pulses are polarized perpendicular to the third pulse and the echo, , than in the standard all parallel configuration, , in which all four pulses have the same polarization. The 2D IR experiment with polarizations ("polarization grating" configuration) gives a FFCF that decays even more slowly than in the configuration. Polarization-selective 2D IR spectra of bulk water do not exhibit polarization-dependent FFCF decays; spectral diffusion is effectively decoupled from reorientation in the water system.

  18. Optical re-injection in cavity-enhanced absorption spectroscopy

    PubMed Central

    Leen, J. Brian; O’Keefe, Anthony

    2014-01-01

    Non-mode-matched cavity-enhanced absorption spectrometry (e.g., cavity ringdown spectroscopy and integrated cavity output spectroscopy) is commonly used for the ultrasensitive detection of trace gases. These techniques are attractive for their simplicity and robustness, but their performance may be limited by the reflection of light from the front mirror and the resulting low optical transmission. Although this low transmitted power can sometimes be overcome with higher power lasers and lower noise detectors (e.g., in the near-infrared), many regimes exist where the available light intensity or photodetector sensitivity limits instrument performance (e.g., in the mid-infrared). In this article, we describe a method of repeatedly re-injecting light reflected off the front mirror of the optical cavity to boost the cavity's circulating power and deliver more light to the photodetector and thus increase the signal-to-noise ratio of the absorption measurement. We model and experimentally demonstrate the method's performance using off-axis cavity ringdown spectroscopy (OA-CRDS) with a broadly tunable external cavity quantum cascade laser. The power coupled through the cavity to the detector is increased by a factor of 22.5. The cavity loss is measured with a precision of 2 × 10−10 cm−1/\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{upgreek} \\usepackage{mathrsfs} \\setlength{\\oddsidemargin}{-69pt} \\begin{document} }{}$\\sqrt {{\\rm Hz;}}$\\end{document} Hz ; an increase of 12 times over the standard off-axis configuration without reinjection and comparable to the best reported sensitivities in the mid-infrared. Finally, the re-injected CRDS system is used to measure the spectrum of several volatile organic compounds, demonstrating the improved ability to resolve weakly absorbing spectroscopic features. PMID:25273701

  19. Femtosecond transient absorption spectroscopy of silanized silicon quantum dots

    NASA Astrophysics Data System (ADS)

    Kuntermann, Volker; Cimpean, Carla; Brehm, Georg; Sauer, Guido; Kryschi, Carola; Wiggers, Hartmut

    2008-03-01

    Excitonic properties of colloidal silicon quantum dots (Si qdots) with mean sizes of 4nm were examined using stationary and time-resolved optical spectroscopy. Chemically stable silicon oxide shells were prepared by controlled surface oxidation and silanization of HF-etched Si qdots. The ultrafast relaxation dynamics of photogenerated excitons in Si qdot colloids were studied on the picosecond time scale from 0.3psto2.3ns using femtosecond-resolved transient absorption spectroscopy. The time evolution of the transient absorption spectra of the Si qdots excited with a 150fs pump pulse at 390nm was observed to consist of decays of various absorption transitions of photoexcited electrons in the conduction band which overlap with both the photoluminescence and the photobleaching of the valence band population density. Gaussian deconvolution of the spectroscopic data allowed for disentangling various carrier relaxation processes involving electron-phonon and phonon-phonon scatterings or arising from surface-state trapping. The initial energy and momentum relaxation of hot carriers was observed to take place via scattering by optical phonons within 0.6ps . Exciton capturing by surface states forming shallow traps in the amorphous SiOx shell was found to occur with a time constant of 4ps , whereas deeper traps presumably localized in the Si-SiOx interface gave rise to exciton trapping processes with time constants of 110 and 180ps . Electron transfer from initially populated, higher-lying surface states to the conduction band of Si qdots (>2nm) was observed to take place within 400 or 700fs .

  20. VizieR Online Data Catalog: Near-IR spectrum of 2M1207b (Patience+, 2010)

    NASA Astrophysics Data System (ADS)

    Patience, J.; King, R. R.; de Rosa, R. J.; Marois, C.

    2010-08-01

    Near-IR spectroscopy of the planetary-mass companion to 2M1207. These observations were made with the ESO VLT SINFONI spectrograph. The flux has been scaled by the J and K-band photometry in the J and HK spectral orders. In regions of high telluric absorption the data have been masked and flux set to zero. (1 data file).

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

    ERIC Educational Resources Information Center

    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…

  2. Intracavity Laser Absorption Spectroscopy of Platinum Nitride in the Near Infrared

    NASA Astrophysics Data System (ADS)

    O'Brien, Leah C.; Harris, Rachel A.; Whittemore, Sean; O'Brien, James J.

    2009-06-01

    A new electronic transition of PtN has been recorded using intracavity laser absorption spectroscopy. Four red-degraded branches are observed, with a bandheads located at 11733 and 11725 wn. The results of the analysis will be presented and compared with ab initio calculations.

  3. Basic Principles of Spectroscopy

    NASA Astrophysics Data System (ADS)

    Penner, Michael H.

    Spectroscopy deals with the production, measurement, and interpretation of spectra arising from the interaction of electromagnetic radiation with matter. There are many different spectroscopic methods available for solving a wide range of analytical problems. The methods differ with respect to the species to be analyzed (such as molecular or atomic spectroscopy), the type of radiation-matter interaction to be monitored (such as absorption, emission, or diffraction), and the region of the electromagnetic spectrum used in the analysis. Spectroscopic methods are very informative and widely used for both quantitative and qualitative analyses. Spectroscopic methods based on the absorption or emission of radiation in the ultraviolet (UV), visible (Vis), infrared (IR), and radio (nuclear magnetic resonance, NMR) frequency ranges are most commonly encountered in traditional food analysis laboratories. Each of these methods is distinct in that it monitors different types of molecular or atomic transitions. The basis of these transitions is explained in the following sections.

  4. Underresolved absorption spectroscopy of OH radicals in flames using broadband UV LEDs

    NASA Astrophysics Data System (ADS)

    White, Logan; Gamba, Mirko

    2018-04-01

    A broadband absorption spectroscopy diagnostic based on underresolution of the spectral absorption lines is evaluated for the inference of species mole fraction and temperature in combustion systems from spectral fitting. The approach uses spectrally broadband UV light emitting diodes and leverages low resolution, small form factor spectrometers. Through this combination, the method can be used to develop high precision measurement sensors. The challenges of underresolved spectroscopy are explored and addressed using spectral derivative fitting, which is found to generate measurements with high precision and accuracy. The diagnostic is demonstrated with experimental measurements of gas temperature and OH mole fraction in atmospheric air/methane premixed laminar flat flames. Measurements exhibit high precision, good agreement with 1-D flame simulations, and high repeatability. A newly developed model of uncertainty in underresolved spectroscopy is applied to estimate two-dimensional confidence regions for the measurements. The results of the uncertainty analysis indicate that the errors in the outputs of the spectral fitting procedure are correlated. The implications of the correlation between uncertainties for measurement interpretation are discussed.

  5. Extended x-ray absorption fine structure spectroscopy and x-ray absorption near edge spectroscopy study of aliovalent doped ceria to correlate local structural changes with oxygen vacancies clustering

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

    Shirbhate, S. C.; Acharya, S. A., E-mail: saha275@yahoo.com; Yadav, A. K.

    2016-04-04

    This study provides atomic scale insight to understand the role of aliovalent dopants on oxygen vacancies clustering and dissociation mechanism in ceria system in order to enhance the performance of oxy-ion conductor. Dopants induced microscale changes in ceria are probed by extended X-ray absorption fine structure spectroscopy, X-ray absorption near edge spectra, and Raman spectroscopy. The results are explored to establish a correlation between atomic level structural changes (coordination number, interatomic spacing) → formation of dimer and trimer type cation-oxygen vacancies defect complex (intrinsic and extrinsic) → dissociation of oxygen vacancies from defect cluster → ionic conductivity temperature. It ismore » a strategic approach to understand key physics of ionic conductivity mechanism in order to reduce operating temperature of electrolytes for intermediate temperature (300–450 °C) electrochemical devices for the first time.« less

  6. Measurement of temperature profiles in flames by emission-absorption spectroscopy

    NASA Technical Reports Server (NTRS)

    Simmons, F. S.; Arnold, C. B.; Lindquist, G. H.

    1972-01-01

    An investigation was conducted to explore the use of infrared and ultraviolet emission-absorption spectroscopy for determination of temperature profiles in flames. Spectral radiances and absorptances were measured in the 2.7-micron H2O band and the 3064-A OH band in H2/O2 flames for several temperature profiles which were directly measured by a sodium line-reversal technique. The temperature profiles, determined by inversion of the infrared and ultraviolet spectra, showed an average disagreement with line-reversal measurements of 50 K for the infrared and 200 K for the ultraviolet at a temperature of 2600 K. The reasons for these discrepancies are discussed in some detail.

  7. Study on IR Properties of Reduced Graphene Oxide

    NASA Astrophysics Data System (ADS)

    Ma, Deyue; Li, Xiaoxia; Guo, Yuxiang; Zeng, Yurun

    2018-01-01

    Firstly, the reduced graphene oxide was prepared by modified hummer method and characterized. Then, the complex refractive index of reduced graphene oxide in IR band was tested and its IR absorption and radiation properties were researched by correlated calculation. The results show that reduced graphene oxide prepared by hummer method are multilayered graphene with defects and functional groups on its surface. Its absorption in near and far IR bands is strong, but it’s weaker in middle IR band. At the IR atmosphere Window, its normal spectral emissivity decreases with wavelength increasing, and its total normal spectral emissivity in 3 ∼ 5μm and 8 ∼ 14μm are 0.75 and 0.625, respectively. Therefore, reduced graphene oxide can be used as IR absorption and coating materials and have a great potential in microwave and infrared compatible materials.

  8. Differentiation and quality estimation of Cordyceps with infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    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.

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

    NASA Astrophysics Data System (ADS)

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

    2008-04-01

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

  10. Dynamic Optoelectronic Properties in Perovskite Oxide Thin Films Measured with Ultrafast Transient Absorption & Reflectance Spectroscopy

    NASA Astrophysics Data System (ADS)

    Smolin, Sergey Y.

    Ultrafast transient absorption and reflectance spectroscopy are foundational techniques for studying photoexcited carrier recombination mechanisms, lifetimes, and charge transfer rates. Because quantifying photoexcited carrier dynamics is central to the intelligent design and improvement of many solid state devices, these transient optical techniques have been applied to a wide range of semiconductors. However, despite their promise, interpretation of transient absorption and reflectance data is not always straightforward and often relies on assumptions of physical processes, especially with respect to the influence of heating. Studying the material space of perovskite oxides, the careful collection, interpretation, and analysis of ultrafast data is presented here as a guide for future research into novel semiconductors. Perovskite oxides are a class of transition metal oxides with the chemical structure ABO3. Although traditionally studied for their diverse physical, electronic, and magnetic properties, perovskite oxides have gained recent research attention as novel candidates for light harvesting applications. Indeed, strong tunable absorption, unique interfacial properties, and vast chemical flexibility make perovskite oxides a promising photoactive material system. However, there is limited research characterizing dynamic optoelectronic properties, such as recombination lifetimes, which are critical to know in the design of any light-harvesting device. In this thesis, ultrafast transient absorption and reflectance spectroscopy was used to understand these dynamic optoelectronic properties in highquality, thin (<50 nm) perovskite oxide films grown by molecular beam epitaxy. Starting with epitaxial LaFeO3 (LFO) grown on (LaAlO 3)0.3(Sr2AlTaO6)0.7 (LSAT), transient absorption spectroscopy reveals two photoinduced absorption features at the band gap of LFO at 2.4 eV and at the higher energy absorption edge at 3.5 eV. Using a combination of temperature

  11. [Study on Identification of Three Medicinal Plant Leaves from Elaeagnus Genus by Infrared Spectroscopy].

    PubMed

    Zhang, Fei; Li, Lu-yang; Ding, Qi; Hu, Ji-qing; Long, Wei-fang; Wan, Ding-rong

    2015-01-01

    To study and identify the three species of dry medicinal plant leaves trom Elaeagnus genus (E. pungens, E. lanceolata and E. henryi) by Infrared Spectroscopy(IR). Fourier transform infrared spectroscopy and second derivative infrared spectroscopy were used to study and compare the characteristics of leaves of three Elaeagnus medicinal plants. The IR spectra and second derivative infrared spectra of the three Elaeagnus plants leaves were similar on the whole, the intensity or ratio of intensity of some absorption peaks still had certain distinctions, and the differences of the second derivative infrared spectra were more obvious. There were only slight differences between large and small leaf type of samples of Elaeagnus lanceolata; the differences of the plant leaves of one species collected in different harvest periods were far smaller than those of others belonging to the same genus. IR can be relatively reliably used for identification of the three Elaeagnus leaves.

  12. Structural dynamics inside a functionalized metal–organic framework probed by ultrafast 2D IR spectroscopy

    DOE PAGES

    Nishida, Jun; Tamimi, Amr; Fei, Honghan; ...

    2014-12-15

    One key property of metal-organic frameworks (MOFs) are their structural elasticity. IHere we show that 2D IR spectroscopy with pulse-shaping techniques can probe the ultrafast structural fluctuations of MOFs. 2D IR data, obtained from a vibrational probe attached to the linkers of UiO-66 MOF in low concentration, revealed that the structural fluctuations have time constants of 7 and 670 ps with no solvent. Filling the MOF pores with dimethylformamide (DMF) slows the structural fluctuations by reducing the ability of the MOF to undergo deformations, and the dynamics of the DMF molecules are also greatly restricted. Finally, methodology advances were requiredmore » to remove the severe light scattering caused by the macroscopic-sized MOF particles, eliminate interfering oscillatory components from the 2D IR data, and address Förster vibrational excitation transfer.« less

  13. Ultra-Broadband Infrared Pulses from a Potassium-Titanyl Phosphate Optical Parametric Amplifier for VIS-IR-SFG Spectroscopy

    NASA Astrophysics Data System (ADS)

    Isaienko, Oleksandr; Borguet, Eric

    A non-collinear KTP-OPA to provide ultra-broadband mid-infrared pulses was designed and characterized. With proper pulse-front and phase correction, the system has a potential for high-time resolution vibrational VIS-IR-SFG spectroscopy.

  14. Identification and characterization of salmonella serotypes using DNA spectral characteristics by fourier transform infrared (FT-IR) spectroscopy

    USDA-ARS?s Scientific Manuscript database

    Analysis of DNA samples of Salmonella serotypes (Salmonella Typhimurium, Salmonella Enteritidis, Salmonella Infantis, Salmonella Heidelberg and Salmonella Kentucky) were performed using Fourier transform infrared spectroscopy (FT-IR) spectrometer by placing directly in contact with a diamond attenua...

  15. Photothermal microfluidic cantilever deflection spectroscopy reflecting clustering mechanism of ethanol water mixtures

    NASA Astrophysics Data System (ADS)

    Ghoraishi, Maryam; Hawk, John; Thundat, Thomas

    Aqueous mixture of alcohol is a typical prototype for biomolecules, micelle formation, and structural stability of proteins. Therefore, Short chain alcohols such as EtOH have been used as a simple model for understanding of more complex aqueous biomolecules. Here we study vibrational energy peaks of EtOH water binary mixtures using micromechanical calorimetric spectroscopy using bimaterial microfluidic cantilevers (BMC). The IR spectra of EtOH-water are experimentally collected employing a BMC as concentration of EtOH changes from 20-100 wt%. As concentration of EtOH varies in the mixture, considerable shifts in the wavenumber at IR absorption peak maxima are reported. The experimentally measured shifts in the wavenumber at IR absorption peak maxima are related to changes in dipole moment (μ) of EtOH at different concentration. The relationship between IR absorption wavenumber for both anti and gauche conformers of EtOH, and inverse dipole moment, 1/ μ, of EtOH at different concentrations follows a power law dependence. Our technique offers a platform to investigate dipole effect on molecular vibrations of mixtures in confined picoliter volumes, previously unexplored with other analytical techniques due to limitations of volume under study.

  16. Experimental implementations of 2D IR spectroscopy through a horizontal pulse shaper design and a focal plane array detector

    PubMed Central

    Ghosh, Ayanjeet; Serrano, Arnaldo L.; Oudenhoven, Tracey A.; Ostrander, Joshua S.; Eklund, Elliot C.; Blair, Alexander F.; Zanni, Martin T.

    2017-01-01

    Aided by advances in optical engineering, two-dimensional infrared spectroscopy (2D IR) has developed into a promising method for probing structural dynamics in biophysics and material science. We report two new advances for 2D IR spectrometers. First, we report a fully reflective and totally horizontal pulse shaper, which significantly simplifies alignment. Second, we demonstrate the applicability of mid-IR focal plane arrays (FPAs) as suitable detectors in 2D IR experiments. FPAs have more pixels than conventional linear arrays and can be used to multiplex optical detection. We simultaneously measure the spectra of a reference beam, which improves the signal-to-noise by a factor of 4; and two additional beams that are orthogonally polarized probe pulses for 2D IR anisotropy experiments. PMID:26907414

  17. Detection and classification of salmonella serotypes using spectral signatures collected by fourier transform infrared (FT-IR) spectroscopy

    USDA-ARS?s Scientific Manuscript database

    Spectral signatures of Salmonella serotypes namely Salmonella Typhimurium, Salmonella Enteritidis, Salmonella Infantis, Salmonella Heidelberg and Salmonella Kentucky were collected using Fourier transform infrared spectroscopy (FT-IR). About 5-10 µL of Salmonella suspensions with concentrations of 1...

  18. Determination of Calcium in Cereal with Flame Atomic Absorption Spectroscopy: An Experiment for a Quantitative Methods of Analysis Course

    ERIC Educational Resources Information Center

    Bazzi, Ali; Kreuz, Bette; Fischer, Jeffrey

    2004-01-01

    An experiment for determination of calcium in cereal using two-increment standard addition method in conjunction with flame atomic absorption spectroscopy (FAAS) is demonstrated. The experiment is intended to introduce students to the principles of atomic absorption spectroscopy giving them hands on experience using quantitative methods of…

  19. Ba3Fe1.56Ir1.44O9: A Polar Semiconducting Triple Perovskite with Near Room Temperature Magnetic Ordering.

    PubMed

    Ferreira, Timothy; Carone, Darren; Huon, Amanda; Herklotz, Andreas; Stoian, Sebastian A; Heald, Steve M; Morrison, Gregory; Smith, Mark D; Loye, Hans-Conrad Zur

    2018-05-29

    The crystal chemistry and magnetic properties for two triple perovskites, Ba 3 Fe 1.56 Ir 1.44 O 9 and Ba 3 NiIr 2 O 9 , grown as large, highly faceted single crystals from a molten strontium carbonate flux, are reported. Unlike the idealized A 3 MM 2 'O 9 hexagonal symmetry characteristic of most triple perovskites, including Ba 3 NiIr 2 O 9, Ba 3 Fe 1.56 Ir 1.44 O 9 possesses significant site-disorder, resulting in a noncentrosymmetric polar structure with trigonal symmetry. The valence of iron and iridium in the heavily distorted Fe/Ir sites was determined to be Fe(III) and Ir(V) by X-ray absorption near edge spectroscopy (XANES). Density functional theory calculations were conducted to understand the effect of the trigonal distortion on the local Fe(III)O 6 electronic structure, and the spin state of iron was determined to be S = 5/2 by Mössbauer spectroscopy. Conductivity measurements indicate thermally activated semiconducting behavior in the trigonal perovskite. Magnetic properties were measured and near room temperature magnetic ordering (T N = 270 K) was observed for Ba 3 Fe 1.56 Ir 1.44 O 9 .

  20. Novel Semi-Parametric Algorithm for Interference-Immune Tunable Absorption Spectroscopy Gas Sensing

    PubMed Central

    Michelucci, Umberto; Venturini, Francesca

    2017-01-01

    One of the most common limits to gas sensor performance is the presence of unwanted interference fringes arising, for example, from multiple reflections between surfaces in the optical path. Additionally, since the amplitude and the frequency of these interferences depend on the distance and alignment of the optical elements, they are affected by temperature changes and mechanical disturbances, giving rise to a drift of the signal. In this work, we present a novel semi-parametric algorithm that allows the extraction of a signal, like the spectroscopic absorption line of a gas molecule, from a background containing arbitrary disturbances, without having to make any assumption on the functional form of these disturbances. The algorithm is applied first to simulated data and then to oxygen absorption measurements in the presence of strong fringes.To the best of the authors’ knowledge, the algorithm enables an unprecedented accuracy particularly if the fringes have a free spectral range and amplitude comparable to those of the signal to be detected. The described method presents the advantage of being based purely on post processing, and to be of extremely straightforward implementation if the functional form of the Fourier transform of the signal is known. Therefore, it has the potential to enable interference-immune absorption spectroscopy. Finally, its relevance goes beyond absorption spectroscopy for gas sensing, since it can be applied to any kind of spectroscopic data. PMID:28991161

  1. Terahertz Absorption and Circular Dichroism Spectroscopy of Solvated Biopolymers

    NASA Astrophysics Data System (ADS)

    Xu, Jing; Plaxco, Kevin; Allen, S. James

    2006-03-01

    Biopolymers are expected to exhibit broad spectral features in the terahertz frequency range, corresponding to their functionally relevant, global and sub-global collective vibrational modes with ˜ picosecond timescale. Recent advances in terahertz technology have stimulated researchers to employ terahertz absorption spectroscopy to directly probe these postulated collective modes. However, these pioneering studies have been limited to dry and, at best, moist samples. Successful isolation of low frequency vibrational activities of solvated biopolymers in their natural water environment has remained elusive, due to the overwhelming attenuation of the terahertz radiation by water. Here we have developed a terahertz absorption and circular dichroism spectrometer suitable for studying biopolymers in biologically relevant water solutions. We have precisely isolated, for the first time, the terahertz absorption of solvated prototypical proteins, Bovine Serum Albumin and Lysozyme, and made important direct comparison to the existing molecular dynamic simulations and normal mode calculations. We have also successfully demonstrated the magnetic circular dichroism in semiconductors, and placed upper bounds on the terahertz circular dichroism signatures of prototypical proteins in water solution.

  2. Methane Line Intensities: Near and Far IR

    NASA Astrophysics Data System (ADS)

    Brown, Linda R.; Devi, V. Malathy; Wishnow, Edward H.; Sung, Keeyoon; Crawford, Timothy J.; Mantz, Arlan W.; Smith, Mary Ann H.; Predoi-Cross, Adriana; Benner, D. Chris

    2014-11-01

    Accurate knowledge of line intensities is crucial input for radiance calculations to interpret atmospheric observations of planets and moons. We have therefore undertaken extensive laboratory studies to measure the methane spectrum line-by-line in order to improve theoretical quantum mechanical modeling for molecular spectroscopy databases (e. g. HITRAN and GEISA) used by planetary astronomers. Preliminary results will be presented for selected ro-vibrational transitions in both the near-IR (1.66 and 2.2 - 2.4 microns) and the far-IR (80 - 120 microns) regions. For this, we have recorded high-resolution spectra (instrumental resolving power: 1,300,000 (NIR) and 10,000 (FIR)) with the Bruker 125HR Fourier transform spectrometer at JPL using isotopically-enriched 12CH4 and 13CH4, as well as normal methane samples. For the NIR wavelengths, three different absorption cells have been employed to achieve sample temperatures ranging from 78 K to 299 K: 1) a White cell set to a path length of 13.09 m for room temperature data, 2) a single-pass 0.2038 m cold cell and 3) a new coolable Herriott cell with a fixed 20.941 m optical path and configured for the first time to a FT-IR spectrometer. For the Far-IR, another coolable absorption chamber set to a 52 m optical path has been used. These new experiments and intensity measurements will be presented and discussed.Part of the research described in this paper was performed at the Jet Propulsion Laboratory, California Institute of Technology, the University of California, Berkeley, Connecticut College, and NASA Langley under contracts and grants with the National Aeronautics and Space Administration. A. Predoi-Cross and her research group have been supported by the National Science and Engineering Research Council of Canada.

  3. Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics

    NASA Astrophysics Data System (ADS)

    Neville, Simon P.; Averbukh, Vitali; Ruberti, Marco; Yun, Renjie; Patchkovskii, Serguei; Chergui, Majed; Stolow, Albert; Schuurman, Michael S.

    2016-10-01

    We investigate the sensitivity of X-ray absorption spectra, simulated using a general method, to properties of molecular excited states. Recently, Averbukh and co-workers [M. Ruberti et al., J. Chem. Phys. 140, 184107 (2014)] introduced an efficient and accurate L 2 method for the calculation of excited state valence photoionization cross-sections based on the application of Stieltjes imaging to the Lanczos pseudo-spectrum of the algebraic diagrammatic construction (ADC) representation of the electronic Hamiltonian. In this paper, we report an extension of this method to the calculation of excited state core photoionization cross-sections. We demonstrate that, at the ADC(2)x level of theory, ground state X-ray absorption spectra may be accurately reproduced, validating the method. Significantly, the calculated X-ray absorption spectra of the excited states are found to be sensitive to both geometric distortions (structural dynamics) and the electronic character (electronic dynamics) of the initial state, suggesting that core excitation spectroscopies will be useful probes of excited state non-adiabatic dynamics. We anticipate that the method presented here can be combined with ab initio molecular dynamics calculations to simulate the time-resolved X-ray spectroscopy of excited state molecular wavepacket dynamics.

  4. Wafer-scale metasurface for total power absorption, local field enhancement and single molecule Raman spectroscopy

    PubMed Central

    Wang, Dongxing; Zhu, Wenqi; Best, Michael D.; Camden, Jon P.; Crozier, Kenneth B.

    2013-01-01

    The ability to detect molecules at low concentrations is highly desired for applications that range from basic science to healthcare. Considerable interest also exists for ultrathin materials with high optical absorption, e.g. for microbolometers and thermal emitters. Metal nanostructures present opportunities to achieve both purposes. Metal nanoparticles can generate gigantic field enhancements, sufficient for the Raman spectroscopy of single molecules. Thin layers containing metal nanostructures (“metasurfaces”) can achieve near-total power absorption at visible and near-infrared wavelengths. Thus far, however, both aims (i.e. single molecule Raman and total power absorption) have only been achieved using metal nanostructures produced by techniques (high resolution lithography or colloidal synthesis) that are complex and/or difficult to implement over large areas. Here, we demonstrate a metasurface that achieves the near-perfect absorption of visible-wavelength light and enables the Raman spectroscopy of single molecules. Our metasurface is fabricated using thin film depositions, and is of unprecedented (wafer-scale) extent. PMID:24091825

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

    PubMed

    Pfeifer, Marcel; Ruf, Alexander; Fischer, Peer

    2013-11-04

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

  6. The temperature measurement research for high-speed flow based on tunable diode laser absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Di, Yue; Jin, Yi; Jiang, Hong-liang; Zhai, Chao

    2013-09-01

    Due to the particularity of the high-speed flow, in order to accurately obtain its' temperature, the measurement system should has some characteristics of not interfereing with the flow, non-contact measurement and high time resolution. The traditional measurement method cannot meet the above requirements, however the measurement method based on tunable diode laser absorption spectroscopy (TDLAS) technology can meet the requirements for high-speed flow temperature measurement. When the near-infared light of a specific frequency is through the media to be measured, it will be absorbed by the water vapor molecules and then the transmission light intensity is detected by the detector. The temperature of the water vapor which is also the high-speed flow temperature, can be accurately obtained by the Beer-Lambert law. This paper focused on the research of absorption spectrum method for high speed flow temperature measurement with the scope of 250K-500K. Firstly, spectral line selection method for low temperature measurement of high-speed flow is discussed. Selected absorption lines should be isolated and have a high peak absorption within the range of 250-500K, at the same time the interference of the other lines should be avoided, so that a high measurement accuracy can be obtained. According to the near-infrared absorption spectra characteristics of water vapor, four absorption lines at the near 1395 nm and 1409 nm are selected. Secondly, a system for the temperature measurement of the water vapor in the high-speed flow is established. Room temperature are measured through two methods, direct absorption spectroscopy (DAS) and wavelength modulation spectroscopy (WMS) ,the results show that this system can realize on-line measurement of the temperature and the measurement error is about 3%. Finally, the system will be used for temperature measurement of the high-speed flow in the shock tunnel, its feasibility of measurement is analyzed.

  7. Proteolytically-induced changes of secondary structural protein conformation of bovine serum albumin monitored by Fourier transform infrared (FT-IR) and UV-circular dichroism spectroscopy

    NASA Astrophysics Data System (ADS)

    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.

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

    NASA Astrophysics Data System (ADS)

    Engelhorn, Kyle Craig

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

  9. A Study of the Applicability of Atomic Emission Spectroscopy (AES), Fourier Transform Infrared (FT-IR) Spectroscopy, Direct Reading and Analytical Ferrography on High Performance Aircraft Engine Lubricating Oils

    DTIC Science & Technology

    1998-01-01

    Ferrography on High Performance Aircraft Engine Lubricating Oils Allison M. Toms, Sharon 0. Hem, Tim Yarborough Joint Oil Analysis Program Technical...turbine engines by spectroscopy (AES and FT-IR) and direct reading and analytical ferrography . A statistical analysis of the data collected is...presented. Key Words: Analytical ferrography ; atomic emission spectroscopy; condition monitoring; direct reading ferrography ; Fourier transform infrared

  10. Atmospheric Measurements by Cavity Enhanced Absorption Spectroscopy

    NASA Astrophysics Data System (ADS)

    Yi, Hongming; Wu, Tao; Coeur-Tourneur, Cécile; Fertein, Eric; Gao, Xiaoming; Zhao, Weixiong; Zhang, Weijun; Chen, Weidong

    2015-04-01

    Since the last decade, atmospheric environmental monitoring has benefited from the development of novel spectroscopic measurement techniques owing to the significant breakthroughs in photonic technology from the UV to the infrared spectral domain [1]. In this presentation, we will overview our recent development and applications of cavity enhanced absorption spectroscopy techniques for in situ optical monitoring of chemically reactive atmospheric species (such as HONO, NO3, NO2, N2O5) in intensive campaigns [2] and/or in smog chamber studies [3]. These field deployments demonstrated that modern photonic technologies (newly emergent light sources combined with high sensitivity spectroscopic techniques) can provide a useful tool to improve our understanding of tropospheric chemical processes which affect climate, air quality, and the spread of pollution. Experimental detail and preliminary results will be presented. Acknowledgements. The financial support from the French Agence Nationale de la Recherche (ANR) under the NexCILAS (ANR-11-NS09-0002) and the CaPPA (ANR-10-LABX-005) contracts is acknowledged. References [1] X. Cui, C. Lengignon, T. Wu, W. Zhao, G. Wysocki, E. Fertein, C. Coeur, A. Cassez,L. Croisé, W. Chen, et al., "Photonic Sensing of the Atmosphere by absorption spectroscopy", J. Quant. Spectrosc. Rad. Transfer 113 (2012) 1300-1316 [2] T. Wu, Q. Zha, W. Chen, Z. XU, T. Wang, X. He, "Development and deployment of a cavity enhanced UV-LED spectrometer for measurements of atmospheric HONO and NO2 in Hong Kong", Atmos. Environ. 95 (2014) 544-551 [3] T. Wu, C. Coeur-Tourneur, G. Dhont,A. Cassez, E. Fertein, X. He, W. Chen,"Application of IBBCEAS to kinetic study of NO3 radical formation from O3 + NO2 reaction in an atmospheric simulation chamber", J. Quant. Spectrosc. Rad. Transfer 133 (2014)199-205

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

    NASA Astrophysics Data System (ADS)

    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).

  12. IR multiphoton absorption of SF6 in flow with Ar at moderate energy fluences

    NASA Astrophysics Data System (ADS)

    Makarov, G. N.; Ronander, E.; van Heerden, S. P.; Gouws, M.; van der Merwe, K.

    1997-10-01

    IR multiple photon absorption (MPA) of SF6 in flow with Ar (SF6: Ar=1:100) in conditions of a large vibrational/rotational temperature difference (TV𪒮 K, TR䏐 K) was studied at moderate energy fluences from ۂ.1 to 𪐬 mJ/cm2, which are of interest for isotope selective two-step dissociation of molecules. A 50 cm Laval-type slit nozzle for the flow cooling, and a TEA CO2-laser for excitation of molecules were used in the experiments. The laser energy fluence dependences of the SF6 MPA were studied for several CO2-laser lines which are in a good resonance with the linear absorption spectrum of the Ƚ vibration of SF6 at low temperature. The effect of the laser pulse duration (intensity) on MPA of flow cooled SF6 with Ar was also studied. The results are compared with those obtained in earlier studies.

  13. Raman and IR-ATR spectroscopy studies of heteroepitaxial structures with a GaN:C top layer

    NASA Astrophysics Data System (ADS)

    Cerqueira, M. F.; Vieira, L. G.; Alves, A.; Correia, R.; Huber, M.; Andreev, A.; Bonanni, A.; Vasilevskiy, M. I.

    2017-09-01

    This work, motivated by the technologically important task of determination of carbon dopant location in the GaN crystal lattice, employed Raman spectroscopy, with both resonant and non-resonant excitation, and infrared (IR) spectroscopy, in the attenuated total reflection (ATR) configuration, to study lattice vibration modes in a set of carbon-doped GaN (GaN:C) epilayers grown by metalorganic vapour phase epitaxy. We analyse Raman and IR-ATR spectra from the point of view of possible effects of the carbon doping, namely: (i) local vibration mode of C atoms in the nitrogen sublattice (whose frequency we theoretically estimate as 768 cm-1 using an isotope defect model), and (ii) shift in the positions of longitudinal modes owing to the phonon-plasmon coupling. We find only indirect hints of the doping effect on the resonant Raman spectra. However, we show theoretically and confirm experimentally that the IR-ATR spectroscopy can be a much more sensitive tool for this purpose, at least for the considered structures. A weak perturbation of the dielectric function of GaN:C, caused by the substitutional carbon impurity, is shown to produce a measurable dip in the ATR reflectivity spectra at  ≈770 cm-1 for both p- and s-polarizations. Moreover, it influences a specific (guided-wave type) mode observed at  ≈737 cm-1, originating from the GaN layer, which appears in the narrow frequency window where the real parts of the two components of the dielectric tensor of the hexagonal crystal have opposite signs. This interpretation is supported by our modelling of the whole multilayer structure, using a transfer matrix formalism.

  14. Precision saturated absorption spectroscopy of H3+

    NASA Astrophysics Data System (ADS)

    Guan, Yu-Chan; Chang, Yung-Hsiang; Liao, Yi-Chieh; Peng, Jin-Long; Wang, Li-Bang; Shy, Jow-Tsong

    2018-03-01

    In our previous work on the Lamb-dips of the ν2 fundamental band transitions of H3+, the saturated absorption spectrum was obtained by third-derivative spectroscopy using frequency modulation with an optical parametric oscillator (OPO). However, frequency modulation also caused errors in the absolute frequency determination. To solve this problem, we built a tunable offset locking system to lock the pump frequency of the OPO to an iodine-stabilized Nd:YAG laser. With this improvement, we were able to scan the OPO idler frequency precisely and obtain the saturated absorption profile using intensity modulation. Furthermore, ion concentration modulation was employed to subtract the background noise and increase the signal-to-noise ratio. To determine the absolute frequency of the idler wave, the OPO signal frequency was locked to an optical frequency comb. The absolute frequency accuracy of our spectrometer was better than 7 kHz, demonstrated by measuring the wavelength standard transition of methane at 3.39 μm. Finally, we measured 16 transitions of H3+ and our results agree very well with other precision measurements. This work successfully resolved the discrepancies between our previous measurements and other precision measurements.

  15. X-ray absorption fine structure (XAFS) spectroscopy using synchrotron radiation

    NASA Astrophysics Data System (ADS)

    Shrivastava, B. D.

    2012-05-01

    The X-ray absorption fine structure (XAFS) spectra are best recorded when a highly intense beam of X-rays from a synchrotron is used along with a good resolution double crystal or curved crystal spectrometer and detectors like ionization chambers, scintillation counters, solid state detectors etc. Several synchrotrons around the world have X-ray beamlines dedicated specifically to XAFS spectroscopy. Fortunately, the Indian synchrotron (Indus-2) at Raja Ramanna Centre for Advanced Technology (RRCAT) at Indore has started operation. A dispersive type EXAFS beamline called BL-8 has been commissioned at this synchrotron and another beamline having double crystal monochromator (DCM) is going to be commissioned shortly. In Indian context, in order that more research workers use these beamlines, the study of XAFS spectroscopy using synchrotron radiation becomes important. In the present work some of the works done by our group on XAFS spectroscopy using synchrotron radiation have been described.

  16. Sensing Properties of Multiwalled Carbon Nanotubes Grown in MW Plasma Torch: Electronic and Electrochemical Behavior, Gas Sensing, Field Emission, IR Absorption

    PubMed Central

    Majzlíková, Petra; Sedláček, Jiří; Prášek, Jan; Pekárek, Jan; Svatoš, Vojtěch; Bannov, Alexander G.; Jašek, Ondřej; Synek, Petr; Eliáš, Marek; Zajíčková, Lenka; Hubálek, Jaromír

    2015-01-01

    Vertically aligned multi-walled carbon nanotubes (VA-MWCNTs) with an average diameter below 80 nm and a thickness of the uniform VA-MWCNT layer of about 16 μm were grown in microwave plasma torch and tested for selected functional properties. IR absorption important for a construction of bolometers was studied by Fourier transform infrared spectroscopy. Basic electrochemical characterization was performed by cyclic voltammetry. Comparing the obtained results with the standard or MWCNT‐modified screen-printed electrodes, the prepared VA-MWCNT electrodes indicated their high potential for the construction of electrochemical sensors. Resistive CNT gas sensor revealed a good sensitivity to ammonia taking into account room temperature operation. Field emission detected from CNTs was suitable for the pressure sensing application based on the measurement of emission current in the diode structure with bending diaphragm. The advantages of microwave plasma torch growth of CNTs, i.e., fast processing and versatility of the process, can be therefore fully exploited for the integration of surface-bound grown CNTs into various sensing structures. PMID:25629702

  17. Measurement of Absorption Coefficient of Paraformaldehyde and Metaldehyde with Terahertz Spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, J.; Xia, T.; Chen, Q.; Sun, Q.; Deng, Y.; Wang, C.

    2018-03-01

    The characteristic absorption spectra of paraformaldehyde and metaldehyde in the terahertz frequency region are obtained by terahertz time-domain spectroscopy (THz-TDS). In order to reduce the absorption of terahertz (THz) wave by water vapor in the air and the background noise, the measurement system was filled with dry air and the measurements were conducted at the temperature of 24°C. Meanwhile, the humidity was controlled within 10% RH. The THz frequency domain spectra of samples and their references from 0 to 2.5 THz were analyzed via Fourier transform. The refractive index and absorption coefficients of the two aldehydes were calculated by the model formulas. From 0.1 to 2.5 THz, there appear two weak absorption peaks at 1.20 and 1.66 THz in the absorption spectra of paraformaldehyde. Only one distinct absorption peak emerges at 1.83 THz for metaldehyde. There are significant differences between the terahertz absorption coefficients of paraformaldehyde and metaldehyde, which can be used as "fingerprints" to identify these substances. Furthermore, the relationship between the average absorption coefficients and mass concentrations was investigated and the average absorption coefficient-mass concentration diagrams of paraformaldehyde and metaldehyde were shown. For paraformaldehyde, there is a linear relationship between the average absorption coefficient and the natural logarithm of mass concentration. For metaldehyde, there exists a simpler linear relationship between the average absorption coefficient and the mass concentration. Because of the characteristics of THz absorption of paraformaldehyde and metaldehyde, the THz-TDS can be applied to the qualitative and quantitative detection of the two aldehydes to reduce the unpredictable hazards due to these substances.

  18. Attenuated Total Reflection Fourier Transform Infrared Spectroscopy (ATR FT-IR) Applied to Study the Distribution of Ink Components in Printed Newspapers.

    PubMed

    Gómez, Nuria; Molleda, Cristina; Quintana, Ester; Carbajo, José M; Rodríguez, Alejandro; Villar, Juan C

    2016-09-01

    A new method was developed to study how the oil and cyan pigments of cold-set ink are distributed in newspaper thickness. The methodology involved laboratory printing followed by delamination of the printed paper. The unprinted side, printed side, and resulting layers were analyzed using attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR). Three commercial newspapers and black and cyan cold-set inks were chosen for the study. Attenuated total reflection Fourier transform infrared spectroscopy enabled the proportion of oil and cyan pigment on the printed surface and throughout the sheet thickness to be measured. Oil percentage was evaluated as the area increment of the region from 2800 cm(-1) to 3000 cm(-1) The relative amount of cyan pigment was determined as the area of the absorption band at 730 cm(-1) The ink oil was found mainly below half the paper thickness, whereas the pigment was detected at the layers closer to the printed surface, at a depth penetration of less than 15 µm (20% of thickness). Distribution of these two components in paper thickness depended on the type of cold-set ink, the amount of ink transferred, and the newspaper properties. © The Author(s) 2016.

  19. Photothermoelastic contrast in nanoscale infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Morozovska, Anna N.; Eliseev, Eugene A.; Borodinov, Nikolay; Ovchinnikova, Olga S.; Morozovsky, Nicholas V.; Kalinin, Sergei V.

    2018-01-01

    The contrast formation mechanism in nanoscale Infrared (IR) Spectroscopy is analyzed. The temperature distribution and elastic displacement across the illuminated T-shape boundary between two materials with different IR-radiation absorption coefficients and thermo-physical and elastic properties located on a rigid substrate are calculated self-consistently for different frequencies f ˜ (1 kHz-1 MHz) of IR-radiation modulation (fully coupled problem). Analytical expressions for the temperature and displacement profiles across the "thermo-elastic step" are derived in the decoupling approximation for f = 0 ("static limit"), and conditions for approximation validity at low frequencies of IR-modulation are established. The step height was found to be thickness-independent for thick layers and proportional to the square of the thickness for very thin films. The theoretical results will be of potential interest for applications in the scanning thermo-ionic and thermal infrared microscopies for relatively long sample thermalization times and possibly for photothermal induced resonance microscopy using optomechanical probes.

  20. SU-F-J-46: Feasibility of Cerenkov Emission for Absorption Spectroscopy

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

    Oraiqat, I; Rehemtulla, A; Lam, K

    2016-06-15

    Purpose: Cerenkov emission (CE) is a promising tool for online tumor microenvironment interrogation and targeting during radiotherapy. In this work, we utilize CE generated during radiotherapy as a broadband excitation source for real-time absorption spectroscopy. We demonstrate the feasibility of CE spectroscopy using a controlled experiment of materials with known emission/absorption properties. Methods: A water tank is irradiated with 20 MeV electron beam to induce Cerenkov emission. Food coloring dyes (Yellow #5, Red #40, and Blue #1), which have known emission/absorption properties were added to the water tank with increasing concentration (1 drop (0.05 mL), 2 drops, and 4 dropsmore » from a dispenser bottle). The signal is collected using a condensing lens which is coupled into a 20m optical fiber that is fed into a spectrometer that measures the emitted spectra. The resulting spectra from water/food coloring dye solutions were normalized by the reference spectrum, which is the Cerenkov spectrum of pure water, correcting for both the nonlinearity of the broadband Cerenkov emission spectrum as well as the non-uniform spectral response of the spectrometer. The emitted spectra were then converted into absorbance and their characteristics were analyzed. Results: The food coloring dye had a drastic change on the Cerenkov emission, shifting its wavelength according to its visible color. The collected spectra showed various absorbance peaks which agrees with tabulated peak positions of the dyes added within 0.3% for yellow, 1.7% for red, and 0.16% for blue. The CE peak heights proportionally increased as the dye concentration is increased. Conclusion: This work shows the potential for real-time functional spectroscopy using Cerenkov emission during radiotherapy. It was demonstrated that molecule identification as well as relative concentration can be extracted from the Cerenkov emission color shift.« less

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

    NASA Technical Reports Server (NTRS)

    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.

  2. Application of Diffuse Reflectance FT-IR Spectroscopy for the Surface Study of Kevlar Fibers

    NASA Astrophysics Data System (ADS)

    Chatzi, E. G.; Ishida, H.; Koenig, J. L.

    1985-12-01

    The surfaces of Kevlar-49 aramid fibers, being used in high-performance composite materials, have been characterized by diffuse reflectance Fourier transform infrared (FT-IR) spectroscopy. Enhancement of the surface selectivity of the technique has been achieved using KBr overlayers. The water absorbed by both the skin and the core of the fibers has been characterized by using this technique and the accessibility of the fiber functional groups has been evaluated.

  3. Thermal stability of chemically bonded phases on silica gel by photoacoustic FT-IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Kierys, A.; Pasieczna, S.; Ryczkowski, J.; Goworek, J.

    2006-11-01

    The temperature resistance of chemically bonded phases on commercial silica gel, LiChrosorb RP 2, RP 8, RP 18 and unmodified Si 60 were tested at different temperatures by photoacoustic FT-IR spectroscopy. The surface characteristics and possible degradation of hydrocarbon phase at higher temperatures were investigated by means of FT-IR/PAS technique. For a series of investigated samples heated up to 423 K, the FT-IR/PAS spectra are similar to those for initial silica samples. The most characteristic band for alkyl modified silica gel, i.e., RP 2, RP 8, and RP 18 was observed between 3200 cm-1 to 2800 cm-1 corresponding to various hydrocarbon species. The bands at 3745 cm-1, 3650 cm-1, and 3430 cm-1 observed in the photoacoustic FT-IR spectra may be ascribed to isolated silanol groups (Si-OH), geminal groups (Si-(OH)2) and hydrogen-bonded Si-OH groups, respectively. For all samples the intensity of the broad band in the region 3800 cm-1 to 3200 cm-1 decreases with the increasing temperature. The additional peak at 3745 cm-1 for chemically bonded long hydrocarbon chain, i.e., C18 and C8 after thermal treatment at 573 K is observed.

  4. Birefringence and anisotropic optical absorption in porous silicon

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

    Efimova, A. I., E-mail: efimova@vega.phys.msu.ru; Krutkova, E. Yu.; Golovan', L. A.

    2007-10-15

    The refractive indices and the coefficients of optical absorption by free charge carriers and local vibrations in porous silicon (por-Si) films, comprising nanometer-sized silicon residues (nanocrystals) separated by nanometer-sized pores (nanopores) formed in the course of electrochemical etching of the initial single crystal silicon, have been studied by polarization-resolved IR absorption spectroscopy techniques. It is shown that the birefringence observed in por-Si is related to the anisotropic shapes of nanocrystals and nanopores, while the anisotropy (dichroism) of absorption by the local vibrational modes is determined predominantly by the microrelief of the surface of nanocrystals. It is demonstrated that silicon-hydrogen surfacemore » bonds in nanocrystals can be restored by means of selective hydrogen thermodesorption with the formation of a considerable number of H-terminated surface Si-Si dimers.« less

  5. Nanoscale infrared absorption spectroscopy of individual nanoparticles enabled by scattering-type near-field microscopy.

    PubMed

    Stiegler, Johannes M; Abate, Yohannes; Cvitkovic, Antonija; Romanyuk, Yaroslav E; Huber, Andreas J; Leone, Stephen R; Hillenbrand, Rainer

    2011-08-23

    Infrared absorption spectroscopy is a powerful and widely used tool for analyzing the chemical composition and structure of materials. Because of the diffraction limit, however, it cannot be applied for studying individual nanostructures. Here we demonstrate that the phase contrast in substrate-enhanced scattering-type scanning near-field optical microscopy (s-SNOM) provides a map of the infrared absorption spectrum of individual nanoparticles with nanometer-scale spatial resolution. We succeeded in the chemical identification of silicon nitride nanoislands with heights well below 10 nm, by infrared near-field fingerprint spectroscopy of the Si-N stretching bond. Employing a novel theoretical model, we show that the near-field phase spectra of small particles correlate well with their far-field absorption spectra. On the other hand, the spectral near-field contrast does not scale with the volume of the particles. We find a nearly linear scaling law, which we can attribute to the near-field coupling between the near-field probe and the substrate. Our results provide fundamental insights into the spectral near-field contrast of nanoparticles and clearly demonstrate the capability of s-SNOM for nanoscale chemical mapping based on local infrared absorption. © 2011 American Chemical Society

  6. X-ray absorption spectroscopy using a self-seeded soft X-ray free-electron laser

    DOE PAGES

    Kroll, Thomas; Kern, Jan; Kubin, Markus; ...

    2016-09-19

    X-ray free electron lasers (XFELs) enable unprecedented new ways to study the electronic structure and dynamics of transition metal systems. L-edge absorption spectroscopy is a powerful technique for such studies and the feasibility of this method at XFELs for solutions and solids has been demonstrated. But, the required x-ray bandwidth is an order of magnitude narrower than that of self-amplified spontaneous emission (SASE), and additional monochromatization is needed. We compare L-edge x-ray absorption spectroscopy (XAS) of a prototypical transition metal system based on monochromatizing the SASE radiation of the linac coherent light source (LCLS) with a new technique based onmore » self-seeding of LCLS. We demonstrate how L-edge XAS can be performed using the self-seeding scheme without the need of an additional beam line monochromator. Lastly, we show how the spectral shape and pulse energy depend on the undulator setup and how this affects the x-ray spectroscopy measurements.« less

  7. X-ray absorption spectroscopy using a self-seeded soft X-ray free-electron laser

    PubMed Central

    Kroll, Thomas; Kern, Jan; Kubin, Markus; Ratner, Daniel; Gul, Sheraz; Fuller, Franklin D.; Löchel, Heike; Krzywinski, Jacek; Lutman, Alberto; Ding, Yuantao; Dakovski, Georgi L.; Moeller, Stefan; Turner, Joshua J.; Alonso-Mori, Roberto; Nordlund, Dennis L.; Rehanek, Jens; Weniger, Christian; Firsov, Alexander; Brzhezinskaya, Maria; Chatterjee, Ruchira; Lassalle-Kaiser, Benedikt; Sierra, Raymond G.; Laksmono, Hartawan; Hill, Ethan; Borovik, Andrew; Erko, Alexei; Föhlisch, Alexander; Mitzner, Rolf; Yachandra, Vittal K.; Yano, Junko; Wernet, Philippe; Bergmann, Uwe

    2016-01-01

    X-ray free electron lasers (XFELs) enable unprecedented new ways to study the electronic structure and dynamics of transition metal systems. L-edge absorption spectroscopy is a powerful technique for such studies and the feasibility of this method at XFELs for solutions and solids has been demonstrated. However, the required x-ray bandwidth is an order of magnitude narrower than that of self-amplified spontaneous emission (SASE), and additional monochromatization is needed. Here we compare L-edge x-ray absorption spectroscopy (XAS) of a prototypical transition metal system based on monochromatizing the SASE radiation of the linac coherent light source (LCLS) with a new technique based on self-seeding of LCLS. We demonstrate how L-edge XAS can be performed using the self-seeding scheme without the need of an additional beam line monochromator. We show how the spectral shape and pulse energy depend on the undulator setup and how this affects the x-ray spectroscopy measurements. PMID:27828320

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

    PubMed

    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. Copyright © 2014 Elsevier Ltd. All rights reserved.

  9. The determination of vanadium in brines by atomic absorption spectroscopy

    USGS Publications Warehouse

    Crump-Wiesner, Hans J.; Feltz, H.R.; Purdy, W.C.

    1971-01-01

    A standard addition method is described for the determination of vanadium in brines by atomic absorption spectroscopy with a nitrous oxide-acetylene flame. Sample pH is adjusted to 1.0 with concentrated hydrochloric acid and the vanadium is directly extracted with 5% cupferron in methyl isobutyl ketone (MIBK). The ketone layer is then aspirated into the flame and the recorded absorption values are plotted as a function of the concentration of the added metal. As little as 2.5 ??g l-1 of vanadium can be detected under the conditions of the procedure. Tungsten and tin interfere when present in excess of 5 and 10 ??g ml-1, respectively. The concentrations of the two interfering ions normally found in brines are well below interference levels. ?? 1971.

  10. The characterization of natural gemstones using non-invasive FT-IR spectroscopy: New data on tourmalines.

    PubMed

    Mercurio, Mariano; Rossi, Manuela; Izzo, Francesco; Cappelletti, Piergiulio; Germinario, Chiara; Grifa, Celestino; Petrelli, Maurizio; Vergara, Alessandro; Langella, Alessio

    2018-02-01

    Fourteen samples of tourmaline from the Real Museo Mineralogico of Federico II University (Naples) have been characterized through multi-methodological investigations (EMPA-WDS, SEM-EDS, LA-ICP-MS, and FT-IR spectroscopy). The samples show different size, morphology and color, and are often associated with other minerals. Data on major and minor elements allowed to identify and classify tourmalines as follows: elbaites, tsilaisite, schorl, dravites, uvites and rossmanite. Non-invasive, non-destructive FT-IR and in-situ analyses were carried out on the same samples to validate this chemically-based identification and classification. The results of this research show that a complete characterization of this mineral species, usually time-consuming and expensive, can be successfully achieved through non-destructive FT-IR technique, thus representing a reliable tool for a fast classification extremely useful to plan further analytical strategies, as well as to support gemological appraisals. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. Fourier Transform Infrared Spectroscopy (FT-IR) and Simple Algorithm Analysis for Rapid and Non-Destructive Assessment of Developmental Cotton Fibers.

    PubMed

    Liu, Yongliang; Kim, Hee-Jin

    2017-06-22

    With cotton fiber growth or maturation, cellulose content in cotton fibers markedly increases. Traditional chemical methods have been developed to determine cellulose content, but it is time-consuming and labor-intensive, mostly owing to the slow hydrolysis process of fiber cellulose components. As one approach, the attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy technique has also been utilized to monitor cotton cellulose formation, by implementing various spectral interpretation strategies of both multivariate principal component analysis (PCA) and 1-, 2- or 3-band/-variable intensity or intensity ratios. The main objective of this study was to compare the correlations between cellulose content determined by chemical analysis and ATR FT-IR spectral indices acquired by the reported procedures, among developmental Texas Marker-1 (TM-1) and immature fiber ( im ) mutant cotton fibers. It was observed that the R value, CI IR , and the integrated intensity of the 895 cm -1 band exhibited strong and linear relationships with cellulose content. The results have demonstrated the suitability and utility of ATR FT-IR spectroscopy, combined with a simple algorithm analysis, in assessing cotton fiber cellulose content, maturity, and crystallinity in a manner which is rapid, routine, and non-destructive.

  12. Single-crystal films of a combination of materials (co-crystal) involving DAST and IR-125 for electro-optic applications

    NASA Astrophysics Data System (ADS)

    Narayanan, A.; Titus, J.; Rajagopalan, H.; Vippa, P.; Thakur, M.

    2006-03-01

    Single-crystal film of DAST (4'-dimethylamino-N-methyl-4-stilbazolium tosylate) has been shown [1] to have exceptionally large electro-optic coefficients (r11 ˜ 770 pm/V at 633 nm). In this report, single crystal film of a combination of materials (co-crystal) involving DAST and a dye molecule IR-125 will be discussed. Modified shear method was used to prepare the co-crystal films. The film has been characterized using polarized optical microscopy, optical absorption spectroscopy and x-ray diffraction. The optical absorption spectrum has two major bands: one at about 350--600 nm corresponding to DAST and the other at about 600-900 nm corresponding to IR-125. The x-ray diffraction results show peaks involving the presence of DAST and IR-125 within the co-crystal film. Since the co-crystal has strong absorption at longer wavelengths it is expected to show higher electro-optic coefficients at longer wavelengths. Preliminary measurements at 1.55 μm indicate a high electro-optic coefficient of the co-crystal film. [1] Swamy, Kutty, Titus, Khatavkar, Thakur, Appl. Phys. Lett. 2004, 85, 4025; Kutty, Thakur, Appl. Phys. Lett. 2005, 87, 191111.

  13. Mid-infrared multi-mode absorption spectroscopy, MUMAS, using difference frequency generation

    NASA Astrophysics Data System (ADS)

    Northern, Henry; O'Hagan, Seamus; Hamilton, Michelle L.; Ewart, Paul

    2015-03-01

    Multi-mode absorption spectroscopy of ammonia and methane at 3.3 μm has been demonstrated using a source of multi-mode mid-infrared radiation based on difference frequency generation. Multi-mode radiation at 1.56 μm from a diode-pumped Er:Yb:glass laser was mixed with a single-mode Nd:YAG laser at 1.06 μm in a periodically poled lithium niobate crystal to produce multi-mode radiation in the region of 3.3 μm. Detection, by direct multi-mode absorption, of NH3 and CH4 is reported for each species individually and also simultaneously in mixtures allowing measurements of partial pressures of each species.

  14. High-performance dispersive Raman and absorption spectroscopy as tools for drug identification

    NASA Astrophysics Data System (ADS)

    Pawluczyk, Olga; Andrey, Sam; Nogas, Paul; Roy, Andrew; Pawluczyk, Romuald

    2009-02-01

    Due to increasing availability of pharmaceuticals from many sources, a need is growing to quickly and efficiently analyze substances in terms of the consistency and accuracy of their chemical composition. Differences in chemical composition occur at very low concentrations, so that highly sensitive analytical methods become crucial. Recent progress in dispersive spectroscopy with the use of 2-dimensional detector arrays, permits for signal integration along a long (up to 12 mm long) entrance slit of a spectrometer, thereby increasing signal to noise ratio and improving the ability to detect small concentration changes. This is achieved with a non-scanning, non-destructive system. Two different methods using P&P Optica high performance spectrometers were used. High performance optical dispersion Raman and high performance optical absorption spectroscopy were employed to differentiate various acetaminophen-containing drugs, such as Tylenol and other generic brands, which differ in their ingredients. A 785 nm excitation wavelength was used in Raman measurements and strong Raman signals were observed in the spectral range 300-1800 cm-1. Measurements with the absorption spectrometer were performed in the wavelength range 620-1020 nm. Both Raman and absorption techniques used transmission light spectrometers with volume phase holographic gratings and provided sufficient spectral differences, often structural, allowing for drug differentiation.

  15. Near-IR laser frequency standard stabilized using FM-spectroscopy

    NASA Astrophysics Data System (ADS)

    Ružička, Bohdan; Číp, Ondřej; Lazar, Josef

    2006-02-01

    At the present time fiber-optics and optical communication are in rapid progress. Modern technologies such as DWDM (Dense Wavelength Division Multiplex) need precise stability of laser frequencies. According to this fact, requirements of new etalons of optical frequencies in the telecommunication band is rapidly growing. Lasers working in near infrared telecommunication band (1500-1600 nm) can be stabilized to 12C IIH II or 13C IIH II (acetylene) gas absorption lines. The acetylene gas absorption has been widely studied and accepted by international bodies of standardization as a primary wavelength reference in the near infrared band around 1550nm. Our aim was to design and develop a compact fibre optics laser system generating coherent light in near-JR band with high frequency stability (at least 1.10 -8). This system should become a base for realization of a primary frequency standard for optical communications in the Czech Republic. Such an etalon will be needed for calibration of wavelength-meters and spectral analysers for DWDM communication systems. We are co-operating with CMI (Czech Metrology Institute) on this project. We present stabilized laser system based on a single frequency DFB (Distributed Feedback) laser diode with a narrow spectral profile. The laser is pre-stabilized by means of the FM-spectroscopy on a passive resonator. Thanks to a fast feed-back loop we are able to improve spectral characteristics of the laser. The laser frequency is locked by a relatively slow second feed-back loop on an absorption line of acetylene vapour which is sealed in a cell under the optimised pressure.

  16. Picosecond activation of the DEACM photocage unravelled by VIS-pump-IR-probe spectroscopy.

    PubMed

    van Wilderen, L J G W; Neumann, C; Rodrigues-Correia, A; Kern-Michler, D; Mielke, N; Reinfelds, M; Heckel, A; Bredenbeck, J

    2017-03-01

    The light-induced ultrafast uncaging process of the [7-(diethylamino)coumarin-4-yl]methyl (DEACM) cage is measured by time-resolved visible-pump-infrared-probe spectroscopy, and supported by steady-state absorption spectroscopy in the visible and infrared spectral regions. Understanding the uncaging process is important because its favorable properties make DEACM an interesting case for chemical and biological applications. It has a convenient absorption in the visible spectral range, and is relatively easily modified to carry leaving groups (LGs) such as nucleotides, substrates or inhibitors, which are inactive when bound and active when released. Previous work suggested a lower limit for the uncaging rate, which places it among the fastest available cages. Here, we determine the photodissociation directly to occur on the picosecond time scale by monitoring the appearance of the released LG in the infrared spectral region. In the present study, azide (N 3 ) is chosen as an LG to monitor photodissociation because its vibrational mode is spectrally isolated (hence easy to follow) and its absorption wavenumber is sensitive to local structural rearrangements. The uncaging process is recorded up to 3 nanoseconds and compared to the collected steady-state spectra. The free LG appears on a picosecond time scale, rendering this one of the fastest known cages. No evidence is found for a tight-ion pair (TIP) preceding the free LG. The uncaging mechanism is found to be slowed down upon the addition of water to acetonitrile.

  17. Application of mid-infrared spectroscopy in analyzing different segmented production of Angelica by AB-8 macroporous resin

    NASA Astrophysics Data System (ADS)

    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.

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

    NASA Astrophysics Data System (ADS)

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

    2006-12-01

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

  19. Human LDL Structural Diversity Studied by IR Spectroscopy

    PubMed Central

    Fernández-Higuero, José A.; Salvador, Ana M.; Martín, Cesar; Milicua, José Carlos G.; Arrondo, José L. R.

    2014-01-01

    Lipoproteins are responsible for cholesterol traffic in humans. Low density lipoprotein (LDL) delivers cholesterol from liver to peripheral tissues. A misleading delivery can lead to the formation of atherosclerotic plaques. LDL has a single protein, apoB-100, that binds to a specific receptor. It is known that the failure associated with a deficient protein-receptor binding leads to plaque formation. ApoB-100 is a large single lipid-associated polypeptide difficulting the study of its structure. IR spectroscopy is a technique suitable to follow the different conformational changes produced in apoB-100 because it is not affected by the size of the protein or the turbidity of the sample. We have analyzed LDL spectra of different individuals and shown that, even if there are not big structural changes, a different pattern in the intensity of the band located around 1617 cm−1 related with strands embedded in the lipid monolayer, can be associated with a different conformational rearrangement that could affect to a protein interacting region with the receptor. PMID:24642788

  20. X-Ray Absorption near Edge Structure Spectroscopy of Nanodiamonds from the Allende Meteorite

    NASA Technical Reports Server (NTRS)

    Flynn, G. J.; Keller, L. P.; Hill, H.; Jacobsen, C.; Wirick, S.

    2000-01-01

    Carbon X-ray Absorption Near Edge Structure Spectroscopy shows Allende DM nanodiamonds have two pre-edge peaks, consistent with other small diamonds, but fail to show a diamond exciton which is seen in 3.6 nm diamond thin films.

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

    NASA Astrophysics Data System (ADS)

    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.

  2. Infrared Spectroscopy in Cancer Diagnosis and Chemotherapy Monitoring

    NASA Astrophysics Data System (ADS)

    Tolstorozhev, G. B.; Bel'kov, M. V.; Skornyakov, I. V.; Butra, V. A.; Pekhnyo, V. I.; Kozachkova, A. N.; Tsarik, N. I.; Kutsenko, I. P.; Sharykina, N. I.

    2014-07-01

    We demonstrate that IR spectroscopic analysis can be used in diagnosis and chemotherapy monitoring for cancers of various organs at the molecular level. We used Fourier transform IR spectroscopy to study human breast and thyroid tumor tissues which were removed during surgery. The characteristic frequencies of C = O stretching vibrations in the IR spectra of tissues of pathological foci were compared with data from histological examination. In the IR spectra of healthy tissues or for benign tumors, the most intense absorption bands ν(C = O) are located in the interval 1675-1650 cm-1. When malignant neoplasms are present in the organs, the intensity of the bands in this range of the spectrum is reduced, while the intensities of the absorption bands in the 1710-1680 cm-1 interval increase. We also studied lung tissue for mice of the C57B1/6 line for healthy tissue and after implantation of B-16 melanoma tumor. The IR spectra of healthy mouse lung tissue and mouse lung tissue with B-16 melanoma metastases in the region of the C = O stretching vibrations display the same differences. We found that when lung malignancy was treated with the optimal dose of a synthesized drug based on palladium complexes of methylenediphosphonic acid, the spectroscopic signs of the presence of metastases in the lungs disappear, and the IR spectrum of the lung tissue after treatment practically coincides with the spectrum of healthy lung tissue.

  3. Study on antibacterial alginate-stabilized copper nanoparticles by FT-IR and 2D-IR correlation spectroscopy

    PubMed Central

    Díaz-Visurraga, Judith; Daza, Carla; Pozo, Claudio; Becerra, Abraham; von Plessing, Carlos; García, Apolinaria

    2012-01-01

    Background The objective of this study was to clarify the intermolecular interaction between antibacterial copper nanoparticles (Cu NPs) and sodium alginate (NaAlg) by Fourier transform infrared spectroscopy (FT-IR) and to process the spectra applying two-dimensional infrared (2D-IR) correlation analysis. To our knowledge, the addition of NaAlg as a stabilizer of copper nanoparticles has not been previously reported. It is expected that the obtained results will provide valuable additional information on: (1) the influence of reducing agent ratio on the formation of copper nanoparticles in order to design functional nanomaterials with increased antibacterial activity, and (2) structural changes related to the incorporation of Cu NPs into the polymer matrix. Methods Cu NPs were prepared by microwave heating using ascorbic acid as reducing agent and NaAlg as stabilizing agent. The characterization of synthesized Cu NPs by ultraviolet visible spectroscopy, transmission electron microscopy (TEM), electron diffraction analysis, X-ray diffraction (XRD), and semiquantitative analysis of the weight percentage composition indicated that the average particle sizes of Cu NPs are about 3–10 nm, they are spherical in shape, and consist of zerovalent Cu and Cu2O. Also, crystallite size and relative particle size of stabilized Cu NPs were calculated by XRD using Scherrer’s formula and FT from the X-ray diffraction data. Thermogravimetric analysis, differential thermal analysis, differential scanning calorimetry (DSC), FT-IR, second-derivative spectra, and 2D-IR correlation analysis were applied to studying the stabilization mechanism of Cu NPs by NaAlg molecules. The minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) of stabilized Cu NPs against five bacterial strains (Staphylococccus aureus ATCC 6538P, Escherichia coli ATCC 25922 and O157: H7, and Salmonella enterica serovar Typhimurium ATCC 13311 and 14028) were evaluated with macrodilution

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

    NASA Astrophysics Data System (ADS)

    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.

  5. The identification of hydrophobic sites on the surface of proteins using absorption difference spectroscopy of bromophenol blue.

    PubMed

    Bertsch, M; Mayburd, A L; Kassner, R J

    2003-02-15

    Hydrophobic sites on the surface of protein molecules are thought to have important functional roles. The identification of such sites can provide information about the function and mode of interaction with other cellular components. While the fluorescence enhancement of polarity-sensitive dyes has been useful in identifying hydrophobic sites on a number of targets, strong intrinsic quenching of Nile red and ANSA dye fluorescence is observed on binding to a cytochrome c('). Fluorescence quenching is also observed to take place in the presence of a variety of other biologically important molecules which can compromise the quantitative determination of binding constants. Absorption difference spectroscopy is shown not to be sensitive to the presence of fluorescence quenchers but sensitive enough to measure binding constants. The dye BPB is shown to bind to the same hydrophobic sites on proteins as polarity-sensitive fluorescence probes. The absorption spectrum of BPB is also observed to be polarity sensitive. A binding constant of 3x10(6)M(-1) for BPB to BSA has been measured by absorption difference spectroscopy. An empirical correlation is observed between the shape of the absorption difference spectrum of BPB and the polarity of the environment. The results indicate that absorption difference spectroscopy of BPB provides a valuable supplement to fluorescence for determining the presence of hydrophobic sites on the surface of proteins as well as a method for measuring binding constants.

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    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. Copyright © 2012 Elsevier B.V. All rights reserved.

  8. Vibrational Spectroscopy as a Promising Toolbox for Analyzing Functionalized Ceramic Membranes.

    PubMed

    Kiefer, Johannes; Bartels, Julia; Kroll, Stephen; Rezwan, Kurosch

    2018-01-01

    Ceramic materials find use in many fields including the life sciences and environmental engineering. For example, ceramic membranes have shown to be promising filters for water treatment and virus retention. The analysis of such materials, however, remains challenging. In the present study, the potential of three vibrational spectroscopic methods for characterizing functionalized ceramic membranes for water treatment is evaluated. For this purpose, Raman scattering, infrared (IR) absorption, and solvent infrared spectroscopy (SIRS) were employed. The data were analyzed with respect to spectral changes as well as using principal component analysis (PCA). The Raman spectra allow an unambiguous discrimination of the sample types. The IR spectra do not change systematically with functionalization state of the material. Solvent infrared spectroscopy allows a systematic distinction and enables studying the molecular interactions between the membrane surface and the solvent.

  9. Broad band nonlinear optical absorption measurements of the laser dye IR26 using white light continuum Z-scan

    NASA Astrophysics Data System (ADS)

    Dey, Soumyodeep; Bongu, Sudhakara Reddy; Bisht, Prem Ballabh

    2017-03-01

    We study the nonlinear optical response of a standard dye IR26 using the Z-scan technique, but with the white light continuum. The continuum source of wavelength from 450 nm to 1650 nm has been generated from the photonic crystal fiber on pumping with 772 nm of Ti:Sapphire oscillator. The use of broadband incident pulse enables us to probe saturable absorption (SA) and reverse saturable absorption (RSA) over the large spectral range with a single Z-scan measurement. The system shows SA in the resonant region while it turns to RSA in the non-resonant regions. The low saturation intensity of the dye can be explained based on the simultaneous excitation from ground states to various higher energy levels with the help of composite energy level diagram. The cumulative effects of excited state absorption and thermal induced nonlinear optical effects are responsible for the observed RSA.

  10. IR Spectroscopy and X-Ray Phase Analysis of the Chemical Composition of Gallstones

    NASA Astrophysics Data System (ADS)

    Pichugina, A. A.; Tsyro, L. V.; Unger, F. G.

    2018-01-01

    The composition of the inorganic and organic parts of gallstones was investigated by x-ray phase analysis and IR spectroscopy. Cholesterol, bilirubin, calcium bilirubinate, calcium carbonate, and calcium hydrogen phosphate are all found in gallstones. The major component is cholesterol. A gallstone was separated into layers and the inorganic part was separated out by annealing. Inorganic compounds were found to predominate in the outer layer of the gallstone, which is related to the mechanism of its formation. The inorganic part contains calcium carbonate, present in both the calcite and waterite modifications.

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

    NASA Technical Reports Server (NTRS)

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

    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. HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS: THE REALM OF ANHARMONICITY

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

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

    2015-11-20

    We report on an experimental and theoretical investigation of the importance of anharmonicity in the 3-μm CH stretching region of polycyclic aromatic hydrocarbon (PAH) molecules. We present mass-resolved, high-resolution spectra of the gas-phase cold (∼4 K) 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 computationalmore » program SPECTRO, providing anharmonic predictions 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 bands that fall within 0.5% of the experimental frequencies. The implications for the aromatic infrared bands, specifically the 3-μm band, are discussed.« less

  13. Time-resolved x-ray absorption spectroscopy: Watching atoms dance

    NASA Astrophysics Data System (ADS)

    Milne, Chris J.; Pham, Van-Thai; Gawelda, Wojciech; van der Veen, Renske M.; El Nahhas, Amal; Johnson, Steven L.; Beaud, Paul; Ingold, Gerhard; Lima, Frederico; Vithanage, Dimali A.; Benfatto, Maurizio; Grolimund, Daniel; Borca, Camelia; Kaiser, Maik; Hauser, Andreas; Abela, Rafael; Bressler, Christian; Chergui, Majed

    2009-11-01

    The introduction of pump-probe techniques to the field of x-ray absorption spectroscopy (XAS) has allowed the monitoring of both structural and electronic dynamics of disordered systems in the condensed phase with unprecedented accuracy, both in time and in space. We present results on the electronically excited high-spin state structure of an Fe(II) molecular species, [FeII(bpy)3]2+, in aqueous solution, resolving the Fe-N bond distance elongation as 0.2 Å. In addition an analysis technique using the reduced χ2 goodness of fit between FEFF EXAFS simulations and the experimental transient absorption signal in energy space has been successfully tested as a function of excited state population and chemical shift, demonstrating its applicability in situations where the fractional excited state population cannot be determined through other measurements. Finally by using a novel ultrafast hard x-ray 'slicing' source the question of how the molecule relaxes after optical excitation has been successfully resolved using femtosecond XANES.

  14. Rapid discrimination of sea buckthorn berries from different H. rhamnoides subspecies by multi-step IR spectroscopy coupled with multivariate data analysis

    NASA Astrophysics Data System (ADS)

    Liu, Yue; Zhang, Ying; Zhang, Jing; Fan, Gang; Tu, Ya; Sun, Suqin; Shen, Xudong; Li, Qingzhu; Zhang, Yi

    2018-03-01

    As an important ethnic medicine, sea buckthorn was widely used to prevent and treat various diseases due to its nutritional and medicinal properties. According to the Chinese Pharmacopoeia, sea buckthorn was originated from H. rhamnoides, which includes five subspecies distributed in China. Confusion and misidentification usually occurred due to their similar morphology, especially in dried and powdered forms. Additionally, these five subspecies have vital differences in quality and physiological efficacy. This paper focused on the quick classification and identification method of sea buckthorn berry powders from five H. rhamnoides subspecies using multi-step IR spectroscopy coupled with multivariate data analysis. The holistic chemical compositions revealed by the FT-IR spectra demonstrated that flavonoids, fatty acids and sugars were the main chemical components. Further, the differences in FT-IR spectra regarding their peaks, positions and intensities were used to identify H. rhamnoides subspecies samples. The discrimination was achieved using principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA). The results showed that the combination of multi-step IR spectroscopy and chemometric analysis offered a simple, fast and reliable method for the classification and identification of the sea buckthorn berry powders from different H. rhamnoides subspecies.

  15. Implications of New Methane Absorption Coefficients on Uranus Vertical Structure Derived from Near-IR Spectra

    NASA Astrophysics Data System (ADS)

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

    2009-09-01

    Using new methane absorption coefficients from Karkoschka and Tomasko (2009, submitted to Icarus, "Methane Absorption Coefficients for the Jovian Planets from Laboratory, Huygens, and HST Data"), we fit Uranus near-IR spectra previously analyzed in Sromovsky et al. (2006, Icarus 182, 577-593, Fink and Larson, 1979 J- and H-band), Sromovsky and Fry (2008, Icarus 193, 252-266, 2006 NIRC2 J- and H-band, 2006 SpeX) using Irwin et al. (2006, Icarus 181, 309-319) methane absorption coefficients. Because the new absorption coefficients usually result in higher opacities at the low temperatures seen in Uranus' upper troposphere, our previously derived cloud altitudes are expected to generally rise to higher altitudes. For example, using Lindal et al. (1987, JGR 92, 14987-15001) model D temperature and methane abundance profiles, we are better able to fit the J-band 43-deg. south bright band with the new coefficients (chi-square=205, vs. 315 for Irwin), with the pressure of the upper tropospheric cloud decreasing to 1.6 bars (from 2.4 bars using Irwin coefficients). Improvements in fitting H-band spectra from the same latitude are not as readily obtained. Derived upper tropospheric cloud pressures are very similar using the two absorption datasets (1.6-1.7 bars), but the character of the fits differs. New Karkoschka and Tomasko coefficients better fit some details in the 1.5-1.58 micron region, but Irwin fits the broad absorption band wing at 1.61-1.62 microns better, and the fit chi-square values are similar (K&T: 243, Irwin: 220). Results for a higher methane concentration (Lindal et al. model F) were similar. Whether the new coefficients will simply raise derived altitudes across the planet or will result in fundamental changes in structure is as yet unclear. This work was suported by NASA planetary astronomy and planetary atmospheres programs.

  16. Auger electron spectroscopy, secondary ion mass spectroscopy and optical characterization of a-C-H and BN films

    NASA Technical Reports Server (NTRS)

    Pouch, J. J.; Alterovitz, S. A.; Warner, J. D.

    1986-01-01

    The amorphous dielectrics a-C:H and BN were deposited on III-V semiconductors. Optical band gaps as high as 3 eV were measured for a-C:H generated by C4H10 plasmas; a comparison was made with bad gaps obtained from films prepared by CH4 glow discharges. The ion beam deposited BN films exhibited amorphous behavior with band gaps on the order of 5 eV. Film compositions were studied by Auger electron spectroscopy (AES), x-ray photoelectron spectroscopy (XPS) and secondary ion mass spectrometry (SIMS). The optical properties were characterized by ellipsometry, UV/VIS absorption, and IR reflection and transmission. Etching rates of a-C:H subjected to O2 dicharges were determined.

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

    PubMed Central

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

    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 powder. Sample mixtures of turmeric powder and metanil yellow were prepared at concentrations of 30%, 25%, 20%, 15%, 10%, 5%, 1%, and 0.01% (w/w). FT-Raman and FT-IR spectra were acquired for these mixture samples as well as for pure samples of turmeric powder and metanil yellow. Spectral analysis showed that the FT-IR method in this study could detect the metanil yellow at the 5% concentration, while the FT-Raman method appeared to be more sensitive and could detect the metanil yellow at the 1% concentration. Relationships between metanil yellow spectral peak intensities and metanil yellow concentration were established using representative peaks at FT-Raman 1406 cm−1 and FT-IR 1140 cm−1 with correlation coefficients of 0.93 and 0.95, respectively. PMID:28231130

  18. Flux growth of Yb(6.6)Ir(6)Sn(16) having mixed-valent ytterbium.

    PubMed

    Peter, Sebastian C; Subbarao, Udumula; Rayaprol, Sudhindra; Martin, Joshua B; Balasubramanian, Mahalingam; Malliakas, Christos D; Kanatzidis, Mercouri G

    2014-07-07

    The compound Yb6.6Ir6Sn16 was obtained as single crystals in high yield from the reaction of Yb with Ir and Sn run in excess indium. Single-crystal X-ray diffraction analysis shows that Yb6.6Ir6Sn16 crystallizes in the tetragonal space group P42/nmc with a = b = 9.7105(7) Å and c = 13.7183(11) Å. The crystal structure is composed of a [Ir6Sn16] polyanionic network with cages in which the Yb atoms are embedded. The Yb sublattice features extensive vacancies on one crystallographic site. Magnetic susceptibility measurements on single crystals indicate Curie-Weiss law behavior <100 K with no magnetic ordering down to 2 K. The magnetic moment within the linear region (<100 K) is 3.21 μB/Yb, which is ∼70% of the expected value for a free Yb(3+) ion suggesting the presence of mixed-valent ytterbium atoms. X-ray absorption near edge spectroscopy confirms that Yb6.6Ir6Sn16 exhibits mixed valence. Resistivity and heat capacity measurements for Yb6.6Ir6Sn16 indicate non-Fermi liquid metallic behavior.

  19. 2D-IR Spectroscopy of an AHA Labeled Photoswitchable PDZ2 Domain.

    PubMed

    Stucki-Buchli, Brigitte; Johnson, Philip J M; Bozovic, Olga; Zanobini, Claudio; Koziol, Klemens L; Hamm, Peter; Gulzar, Adnan; Wolf, Steffen; Buchenberg, Sebastian; Stock, Gerhard

    2017-12-14

    We explore the capability of the non-natural amino acid azidohomoalanine (AHA) as an IR label to sense relatively small structural changes in proteins with the help of 2D IR difference spectroscopy. To that end, we AHA-labeled an allosteric protein (the PDZ2 domain from human tyrosine-phosphatase 1E) and furthermore covalently linked it to an azobenzene-derived photoswitch as to mimic its conformational transition upon ligand binding. To determine the strengths and limitations of the AHA label, in total six mutants have been investigated with the label at sites with varying properties. Only one mutant revealed a measurable 2D IR difference signal. In contrast to the commonly observed frequency shifts that report on the degree of solvation, in this case we observe an intensity change. To understand this spectral response, we performed classical MD simulations, evaluating local contacts of the AHA labels to water molecules and protein side chains and calculating the vibrational frequency on the basis of an electrostatic model. Although these simulations revealed in part significant and complex changes of the number of intraprotein and water contacts upon trans-cis photoisomerization, they could not provide a clear explanation of why this one label would stick out. Subsequent quantum-chemistry calculations suggest that the response is the result of an electronic interaction involving charge transfer of the azido group with sulfonate groups from the photoswitch. To the best of our knowledge, such an effect has not been described before.

  20. Rapid discrimination of cultivated Codonopsis lanceolata in different ages by FT-IR and 2DCOS-IR

    NASA Astrophysics Data System (ADS)

    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.

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

    ERIC Educational Resources Information Center

    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,…

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

    DOE PAGES

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

    2017-07-27

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

  3. Laser plasma x-ray source for ultrafast time-resolved x-ray absorption spectroscopy

    DOE PAGES

    Miaja-Avila, L.; O'Neil, G. C.; Uhlig, J.; ...

    2015-03-02

    We describe a laser-driven x-ray plasma source designed for ultrafast x-ray absorption spectroscopy. The source is comprised of a 1 kHz, 20 W, femtosecond pulsed infrared laser and a water target. We present the x-ray spectra as a function of laser energy and pulse duration. Additionally, we investigate the plasma temperature and photon flux as we vary the laser energy. We obtain a 75 μm FWHM x-ray spot size, containing ~10 6 photons/s, by focusing the produced x-rays with a polycapillary optic. Since the acquisition of x-ray absorption spectra requires the averaging of measurements from >10 7 laser pulses, wemore » also present data on the source stability, including single pulse measurements of the x-ray yield and the x-ray spectral shape. In single pulse measurements, the x-ray flux has a measured standard deviation of 8%, where the laser pointing is the main cause of variability. Further, we show that the variability in x-ray spectral shape from single pulses is low, thus justifying the combining of x-rays obtained from different laser pulses into a single spectrum. Finally, we show a static x-ray absorption spectrum of a ferrioxalate solution as detected by a microcalorimeter array. Altogether, our results demonstrate that this water-jet based plasma source is a suitable candidate for laboratory-based time-resolved x-ray absorption spectroscopy experiments.« less

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

    NASA Technical Reports Server (NTRS)

    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.

  5. A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Asadi, Zahra; Esrafili, Mehdi D.; Vessally, Esmail; Asnaashariisfahani, Manzarbanou; Yahyaei, Saeideh; Khani, Ali

    2017-01-01

    N-(1-(2-phenethyl)-4-piperidinyl-N-phenyl-propanamide (fentanyl) is synthesized and characterized by FT-IR, 1H NMR, 13C NMR, mass spectroscopy and elemental analyses. The geometry optimization is performed using the B3LYP and M06 density functionals with 6-311 + G(d) and 6-311++G(d,p) basis sets. The complete assignments are performed on the basis of the potential energy distribution (PED) of the all vibrational modes. Almost a nice correlation is found between the calculated 13C chemical shifts and experimental data. The frontier molecular orbitals and molecular electrostatic potential of fentanyl are also obtained.

  6. Diffraction-limited IR Microspectroscopy with IRENI

    Treesearch

    J. Sedlmair; B. Illman; M. Unger; C. Hirschmugl

    2012-01-01

    In a unique way, IRENI (Infrared environmental Imaging), operated at the Synchrotron Radiation Center in Madison, combines IR spectroscopy and IR imaging, revealing the chemical morphology of a sample. Most storage ring based IR confocal microscopes have to overcome a trade-off between spatial resolution versus...

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

    PubMed

    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.

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

    PubMed Central

    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

  9. Frequency-domain optical absorption spectroscopy of finite tissue volumes using diffusion theory.

    PubMed

    Pogue, B W; Patterson, M S

    1994-07-01

    The goal of frequency-domain optical absorption spectroscopy is the non-invasive determination of the absorption coefficient of a specific tissue volume. Since this allows the concentration of endogenous and exogenous chromophores to be calculated, there is considerable potential for clinical application. The technique relies on the measurement of the phase and modulation of light, which is diffusely reflected or transmitted by the tissue when it is illuminated by an intensity-modulated source. A model of light propagation must then be used to deduce the absorption coefficient. For simplicity, it is usual to assume the tissue is either infinite in extent (for transmission measurements) or semi-infinite (for reflectance measurements). The goal of this paper is to examine the errors introduced by these assumptions when measurements are actually performed on finite volumes. Diffusion-theory calculations and experimental measurements were performed for slabs, cylinders and spheres with optical properties characteristic of soft tissues in the near infrared. The error in absorption coefficient is presented as a function of object size as a guideline to when the simple models may be used. For transmission measurements, the error is almost independent of the true absorption coefficient, which allows absolute changes in absorption to be measured accurately. The implications of these errors in absorption coefficient for two clinical problems--quantitation of an exogenous photosensitizer and measurement of haemoglobin oxygenation--are presented and discussed.

  10. [Signal analysis and spectrum distortion correction for tunable diode laser absorption spectroscopy system].

    PubMed

    Bao, Wei-Yi; Zhu, Yong; Chen, Jun; Chen, Jun-Qing; Liang, Bo

    2011-04-01

    In the present paper, the signal of a tunable diode laser absorption spectroscopy (TDLAS) trace gas sensing system, which has a wavelength modulation with a wide range of modulation amplitudes, is studied based on Fourier analysis method. Theory explanation of spectrum distortion induced by laser intensity amplitude modulation is given. In order to rectify the spectrum distortion, a method of synchronous amplitude modulation suppression by a variable optical attenuator is proposed. To validate the method, an experimental setup is designed. Absorption spectrum measurement experiments on CO2 gas were carried out. The results show that the residual laser intensity modulation amplitude of the experimental system is reduced to -0.1% of its original value and the spectrum distortion improvement is 92% with the synchronous amplitude modulation suppression. The modulation amplitude of laser intensity can be effectively reduced and the spectrum distortion can be well corrected by using the given correction method and system. By using a variable optical attenuator in the TDLAS (tunable diode laser absorption spectroscopy) system, the dynamic range requirements of photoelectric detector, digital to analog converter, filters and other aspects of the TDLAS system are reduced. This spectrum distortion correction method can be used for online trace gas analyzing in process industry.

  11. Structural Investigations of the MnO-Bi3O3-CdO Glass System by IR and Raman Spectroscopies

    NASA Astrophysics Data System (ADS)

    Ardelean, I.; Todor, Ioana; PǍŞCUŢǍ, P.

    Homogeneous glasses are formed in the MnO-Bi3O3-CdO system, up to 50 mol% MnO. For these glasses, IR and Raman spectral measurements are carried out in order to elucidate the local structure. We identify by IR spectroscopy both the structural units BiO3 and BiO6. The Raman investigation confirms the prevalence of BiO6 groups in the glass network for all concentrations. The number of these structural groups progressively increases with MnO content.

  12. Space Launch System Base Heating Test: Tunable Diode Laser Absorption Spectroscopy

    NASA Technical Reports Server (NTRS)

    Parker, Ron; Carr, Zak; MacLean, Matthew; Dufrene, Aaron; Mehta, Manish

    2016-01-01

    This paper describes the Tunable Diode Laser Absorption Spectroscopy (TDLAS) measurement of several water transitions that were interrogated during a hot-fire testing of the Space Launch Systems (SLS) sub-scale vehicle installed in LENS II. The temperature of the recirculating gas flow over the base plate was found to increase with altitude and is consistent with CFD results. It was also observed that the gas above the base plate has significant velocity along the optical path of the sensor at the higher altitudes. The line-by-line analysis of the H2O absorption features must include the effects of the Doppler shift phenomena particularly at high altitude. The TDLAS experimental measurements and the analysis procedure which incorporates the velocity dependent flow will be described.

  13. Intracavity Laser Absorption Spectroscopy of Platinum Nitride in the Near Infrared

    NASA Astrophysics Data System (ADS)

    O'Brien, Leah C.; Womack, Kaitlin A.; O'Brien, James J.; Whittemore, Sean

    2013-06-01

    The (2,0) band of the A^{2}Σ^{-} - X^{2}Π_{1/2} electronic transition of PtN has been recorded using intracavity laser absorption spectroscopy. Transitions from ^{194}PtN, ^{195}PtN, and ^{196}PtN isotopologues are observed, as well as the nuclear hyperfine splitting due to ^{195}Pt with I=1/2. The results of the analysis will be presented and compared with ab initio calculations.

  14. Single-tone and two-tone AM-FM spectral calculations for tunable diode laser absorption spectroscopy

    NASA Technical Reports Server (NTRS)

    Chou, Nee-Yin; Sachse, Glen W.

    1987-01-01

    A generalized theory for optical heterodyne spectroscopy with phase modulated laser radiation is used which allows the calculation of signal line shapes for frequency modulation spectroscopy of Lorentzian gas absorption lines. In particular, synthetic spectral line shapes for both single-tone and two-tone modulation of lead-salt diode lasers are presented in which the contributions from both amplitude and frequency modulations are included.

  15. Reactor for tracking catalyst nanoparticles in liquid at high temperature under a high-pressure gas phase with X-ray absorption spectroscopy.

    PubMed

    Nguyen, Luan; Tao, Franklin Feng

    2018-02-01

    Structure of catalyst nanoparticles dispersed in liquid phase at high temperature under gas phase of reactant(s) at higher pressure (≥5 bars) is important for fundamental understanding of catalytic reactions performed on these catalyst nanoparticles. Most structural characterizations of a catalyst performing catalysis in liquid at high temperature under gas phase at high pressure were performed in an ex situ condition in terms of characterizations before or after catalysis since, from technical point of view, access to the catalyst nanoparticles during catalysis in liquid phase at high temperature under high pressure reactant gas is challenging. Here we designed a reactor which allows us to perform structural characterization using X-ray absorption spectroscopy including X-ray absorption near edge structure spectroscopy and extended X-ray absorption fine structure spectroscopy to study catalyst nanoparticles under harsh catalysis conditions in terms of liquid up to 350 °C under gas phase with a pressure up to 50 bars. This reactor remains nanoparticles of a catalyst homogeneously dispersed in liquid during catalysis and X-ray absorption spectroscopy characterization.

  16. Time-Resolved O3 Chemical Chain Reaction Kinetics Via High-Resolution IR Laser Absorption Methods

    NASA Technical Reports Server (NTRS)

    Kulcke, Axel; Blackmon, Brad; Chapman, William B.; Kim, In Koo; Nesbitt, David J.

    1998-01-01

    Excimer laser photolysis in combination with time-resolved IR laser absorption detection of OH radicals has been used to study O3/OH(v = 0)/HO2 chain reaction kinetics at 298 K, (i.e.,(k(sub 1) is OH + 03 yields H02 + 02 and (k(sub 2) is H02 + 03 yields OH + 202). From time-resolved detection of OH radicals with high-resolution near IR laser absorption methods, the chain induction kinetics have been measured at up to an order of magnitude higher ozone concentrations ([03] less than or equal to 10(exp 17) molecules/cu cm) than accessible in previous studies. This greater dynamic range permits the full evolution of the chain induction, propagation, and termination process to be temporally isolated and measured in real time. An exact solution for time-dependent OH evolution under pseudo- first-order chain reaction conditions is presented, which correctly predicts new kinetic signatures not included in previous OH + 03 kinetic analyses. Specifically, the solutions predict an initial exponential loss (chain "induction") of the OH radical to a steady-state level ([OH](sub ss)), with this fast initial decay determined by the sum of both chain rate constants, k(sub ind) = k(sub 1) + k(sub 2). By monitoring the chain induction feature, this sum of the rate constants is determined to be k(sub ind) = 8.4(8) x 10(exp -14) cu cm/molecule/s for room temperature reagents. This is significantly higher than the values currently recommended for use in atmospheric models, but in excellent agreement with previous results from Ravishankara et al.

  17. Airborne pipeline leak detection: UV or IR?

    NASA Astrophysics Data System (ADS)

    Babin, François; Gravel, Jean-François; Allard, Martin

    2016-05-01

    This paper presents a study of different approaches to the measurement of the above ground vapor plume created by the spill caused by a small 0.1 l/min (or less) leak in an underground liquid petroleum pipeline. The scenarios are those for the measurement from an airborne platform. The usual approach is that of IR absorption, but in the case of liquid petroleum products, there are drawbacks that will be discussed, especially when using alkanes to detect a leak. The optical measurements studied include UV enhanced Raman lidar, UV fluorescence lidar and IR absorption path integrated lidars. The breadboards used for testing the different approaches will be described along with the set-ups for leak simulation. Although IR absorption would intuitively be the most sensitive, it is shown that UV-Raman could be an alternative. When using the very broad alkane signature in the IR, the varying ground spectral reflectance are a problem. It is also determined that integrated path measurements are preferred, the UV enhanced Raman measurements showing that the vapor plume stays very close to the ground.

  18. The influence of a salivary coating on the molecular surface composition of oral streptococci as determined by Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    van der Mei, H. C.; Noordmans, J.; Busscher, H. J.

    In order to determine the influence of saliva treatment on the molecular surface composition of oral streptococci, infrared transmission spectroscopy on freeze-dried cells mixed in KBr was used. All IR spectra show similar absorption bands for the saliva-coated and uncoated strains involved, with the most important absorption bands located at 2930cm -1 (CH), 1653 cm -1 (AmI), 1541 cm -1 (AmII) and two bands at 1236 cm -1 and 1082cm -1, which were assigned to phosphate and sugar groups. However, calculation of absorption band ratios normalized with respect to the CH band around 2930cm -1, showed major differences between the saliva-coated and uncoated strains. All strains demonstrated an increase in the AmI/CH and AmII/CH absorption band ratios after saliva treatment indicative for protein adsorption, except for Streptococcus mitis BA showing a small decrease in the AmI/CH absorption band ratio. Two positive relationships could furthermore be established both between the AmII/CH absorption band ratio with the N/C elemental surface concentration ratio of the strains, previously determined from X-ray Photoelectron Spectroscopy (XPS) as well as between AmI/CH with the fraction of carbon atoms at the surface involved in amide bonds, also determined by XPS. This study clearly demonstrates the possibility of IR spectroscopy to determine the molecular surface properties of freeze-dried micro-organisms, as illustrated here from a comparison between the molecular composition of untreated and saliva-treated oral streptococcal strains.

  19. Infrared absorption spectroscopy characterization of liquid-solid interfaces: The case of chiral modification of catalysts

    NASA Astrophysics Data System (ADS)

    Zaera, Francisco

    2018-03-01

    An overview is provided here of our work on the characterization of chiral modifiers for the bestowing of enantioselectivity to metal-based hydrogenation catalysts, with specific reference to the so-called Orito reaction. We start with a brief discussion of the use of infrared absorption spectroscopy (IR) for the characterization of chemical species at liquid-solid interfaces, describing the options available as well as the information that can be extracted from such experiments and the advantages and disadvantages associated with the technique. We then summarize the main results that we have reported to date from our IR study of the adsorption of cinchona alkaloids and related compounds from solutions onto platinum surfaces. Several observations are highlighted and placed in context in terms of the existing knowledge and their relevance to catalysis. Key conclusions include the uniqueness of the nature of the adsorbed species when in the presence of the solvent (versus when the uptake is done under vacuum, or versus the pure or dissolved molecules), the fact that each modifier adopts unique and distinct adsorption geometries on the surface and that those change with the concentration of the solution in ways that correlate well with the performance of the catalyst, the potential tendency of at least some of these chiral modifiers to bind to the surface primarily via the nitrogen atom of the amine group, not the aromatic ring as it is often assumed, and the observation that the ability of one modifier to dominate the catalytic chemistry in solutions containing mixtures of two or more of those is linked to their capacity for displacing each other from the surface, which in turn is determined by a balance between the strength of their binding to the surface and their solubility in the liquid solvent.

  20. X-ray absorption spectroscopy investigations on oxidized Ni/Au contacts to p-GaN.

    PubMed

    Jan, J C; Asokan, K; Chiou, J W; Pong, W F; Tseng, P K; Chen, L C; Chen, F R; Lee, J F; Wu, J S; Lin, H J; Chen, C T

    2001-03-01

    X-ray absorption spectroscopy was used to investigate the electronic structure of as-deposited and oxidized Ni/Au contacts to p-GaN and to elucidate the mechanism responsible for low impedance. X-ray absorption near edge spectra of Ni K- and L3,2-edges clearly indicate formation of NiO on the sample surface after annealing. The reason for low impedance may be attributed to increase in hole concentration and existence of p-NiO layer on the surface.

  1. Far-IR measurements at Cerro Toco, Chile: FIRST, REFIR, and AERI

    NASA Astrophysics Data System (ADS)

    Cageao, Richard P.; Alford, J. Ashley; Johnson, David G.; Kratz, David P.; Mlynczak, Martin G.

    2010-09-01

    In mid-2009, the Radiative Heating in the Underexplored Bands Campaign II (RHUBC-II) was conducted from Cerro Toco, Chile, a high, dry, remote mountain plateau, 23°S , 67.8°W at 5.4km, in the Atacama Desert of Northern Chile. From this site, dominant IR water vapor absorption bands and continuum, saturated when viewed from the surface at lower altitudes, or in less dry locales, were investigated in detail, elucidating infrared (IR) absorption and emission in the atmosphere. Three Fourier Transform InfraRed (FTIR) instruments were at the site, the Far-Infrared Spectroscopy of the Troposphere (FIRST), the Radiation Explorer in the Far Infrared (REFIR), and the Atmospheric Emitted Radiance Interferometer (AERI). In a side-by-side comparison, these measured atmospheric downwelling radiation, with overlapping spectral coverage from 5 to 100μm (2000 to 100cm-1), and instrument spectral resolutions from 0.5 to 0.643cm-1, unapodized. In addition to the FTIR and other ground-based IR and microwave instrumentation, pressure/temperature/relative humidity measuring sondes, for atmospheric profiles to 18km, were launched from the site several times a day. The derived water vapor profiles, determined at times matching the FTIR measurement times, were used to model atmospheric radiative transfer. Comparison of instrument data, all at the same spectral resolution, and model calculations, are presented along with a technique for determining adjustments to line-by-line calculation continuum models. This was a major objective of the campaign.

  2. Far-IR Measurements at Cerro Toco, Chile: FIRST, REFIR, and AERI

    NASA Technical Reports Server (NTRS)

    Cageao, Richard P.; Alford, J. Ashley; Johnson, David G.; Kratz, David P.; Mlynczak, Martin G.

    2010-01-01

    In mid-2009, the Radiative Heating in the Underexplored Bands Campaign II (RHUBC-II) was conducted from Cerro Toco, Chile, a high, dry, remote mountain plateau, 23degS , 67.8degW at 5.4km, in the Atacama Desert of Northern Chile. From this site, dominant IR water vapor absorption bands and continuum, saturated when viewed from the surface at lower altitudes, or in less dry locales, were investigated in detail, elucidating IR absorption and emission in the atmosphere. Three FTIR instruments were at the site, the Far-Infrared Spectroscopy of the Troposphere (FIRST), the Radiation Explorer in the Far Infrared (REFIR), and the Atmospheric Emitted Radiance Interferometer (AERI). In a side-by-side comparison, these measured atmospheric downwelling radiation, with overlapping spectral coverage from 5 to100um (2000 to 100/cm), and instrument spectral resolutions from 0.5 to 0.64/cm, unapodized. In addition to the FTIR and other ground-based IR and microwave instrumentation, pressure/temperature/relative humidity measuring sondes, for atmospheric profiles to 18km, were launched from the site several times a day. The derived water vapor profiles, determined at times matching the FTIR measurement times, were used to model atmospheric radiative transfer. Comparison of instrument data, all at the same spectral resolution, and model calculations, are presented along with a technique for determining adjustments to line-by-line calculation continuum models. This was a major objective of the campaign.

  3. Infrared Spectroscopy of Carbonaceous-chondrite Inclusions in the Kapoeta Meteorite: Discovery of Nanodiamonds with New Spectral Features and Astrophysical Implications

    NASA Astrophysics Data System (ADS)

    Abdu, Yassir A.; Hawthorne, Frank C.; Varela, Maria E.

    2018-03-01

    We report the finding of nanodiamonds, coexisting with amorphous carbon, in carbonaceous-chondrite (CC) material from the Kapoeta achondritic meteorite by Fourier-transform infrared (FTIR) spectroscopy and micro-Raman spectroscopy. In the C–H stretching region (3100–2600 cm‑1), the FTIR spectrum of the Kapoeta CC material (KBr pellet) shows bands attributable to aliphatic CH2 and CH3 groups, and is very similar to IR spectra of organic matter in carbonaceous chondrites and the diffuse interstellar medium. Nanodiamonds, as evidenced by micro-Raman spectroscopy, were found in a dark region (∼400 μm in size) in the KBr pellet. Micro-FTIR spectra collected from this region are dramatically different from the KBr-pellet spectrum, and their C–H stretching region is dominated by a strong and broad absorption band centered at ∼2886 cm‑1 (3.47 μm), very similar to that observed in IR absorption spectra of hydrocarbon dust in dense interstellar clouds. Micro-FTIR spectroscopy also indicates the presence of an aldehyde and a nitrile, and both of the molecules are ubiquitous in dense interstellar clouds. In addition, IR peaks in the 1500–800 cm‑1 region are also observed, which may be attributed to different levels of nitrogen aggregation in diamonds. This is the first evidence for the presence of the 3.47 μm interstellar IR band in meteorites. Our results further support the assignment of this band to tertiary CH groups on the surfaces of nanodiamonds. The presence of the above interstellar bands and the absence of shock features in the Kapoeta nanodiamonds, as indicated by Raman spectroscopy, suggest formation by a nebular-condensation process similar to chemical-vapor deposition.

  4. Pressure tuning of bond-directional exchange interactions and magnetic frustration in the hyperhoneycomb iridate β -Li2IrO3

    NASA Astrophysics Data System (ADS)

    Veiga, L. S. I.; Etter, M.; Glazyrin, K.; Sun, F.; Escanhoela, C. A.; Fabbris, G.; Mardegan, J. R. L.; Malavi, P. S.; Deng, Y.; Stavropoulos, P. P.; Kee, H.-Y.; Yang, W. G.; van Veenendaal, M.; Schilling, J. S.; Takayama, T.; Takagi, H.; Haskel, D.

    2017-10-01

    We explore the response of Ir 5 d orbitals to pressure in β -Li2IrO3 , a hyperhoneycomb iridate in proximity to a Kitaev quantum spin-liquid (QSL) ground state. X-ray absorption spectroscopy reveals a reconstruction of the electronic ground state below 2 GPa, the same pressure range where x-ray magnetic circular dichroism shows an apparent collapse of magnetic order. The electronic reconstruction, which manifests a reduction in the effective spin-orbit interaction in 5 d orbitals, pushes β -Li2IrO3 further away from the pure Jeff=1 /2 limit. Although lattice symmetry is preserved across the electronic transition, x-ray diffraction shows a highly anisotropic compression of the hyperhoneycomb lattice which affects the balance of bond-directional Ir-Ir exchange interactions driven by spin-orbit coupling at Ir sites. An enhancement of symmetric anisotropic exchange over Kitaev and Heisenberg exchange interactions seen in theoretical calculations that use precisely this anisotropic Ir-Ir bond compression provides one possible route to the realization of a QSL state in this hyperhoneycomb iridate at high pressures.

  5. Strategic modulation of the photonic properties of conjugated organometallic Pt-Ir polymers exhibiting hybrid CT-excited states.

    PubMed

    Soliman, Ahmed M; Zysman-Colman, Eli; Harvey, Pierre D

    2015-04-01

    Polymer 6, ([trans-Pt(PBu3 )2 (C≡C)2 ]-[Ir(dFMeppy)2 (N^N)](PF6 ))n , (([Pt]-[Ir](PF6 ))n ; N^N = 5,5'-disubstituted-2,2'-bipyridyl; dFMeppy = 2-(2,4-difluoro-phenyl)-5-methylpyridine) is prepared along with model compounds. These complexes are investigated by absorption and emission spectroscopy and their photophysical and electrochemical properties are measured and compared with their corresponding non fluorinated complexes. Density functional theory (DFT) and time-dependent DFT computations corroborate the nature of the excited state as being a hybrid between the metal-to-ligand charge transfer ((1,3) MLCT) for the trans-Pt(PBu3 )2 (C≡CAr)2 unit, [Pt] and the metal-to-ligand/ligand-to-ligand' charge transfer ((1,3) ML'CT/LL'CT) for [Ir] with L = dFMeppy. Overall, the fluorination of the phenylpyridine group expectedly does not change the nature of the excited state but desirably induces a small blue shift of the absorption and emission bands along a slight decrease in emission quantum yields and lifetimes. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Far-Ir Spectroscopy of Neutral Gas Phase Peptides: Signatures from Combined Experiments and Simulations

    NASA Astrophysics Data System (ADS)

    Mahé, Jérôme; Gaigeot, Marie-Pierre; Bakker, Daniël; Jaeqx, Sander; Rijs, Anouk

    2016-06-01

    Within the past two decades, action vibrational spectroscopy has become an almost routine experimental method to probe the structures of molecules and clusters in the gas phase (neutral and ions). Such experiments are mainly performed in the 1000-4000 wn fingerprint regions. Though successful in many respects, these spectral domains can be however restrictive in the information provided, and sometimes reach limitations for unravelling structures without ambiguity. In a collaborative work with the group of Dr A.M. Rijs (FELIX laboratory, Radbout University, The Netherlands) we have launched a new strategy where the far-IR/Tera-Hertz domain (100-800 wn domain) is experimentally probed for neutral gas phase molecules. Our group in Paris apply finite temperature DFT-based molecular dynamics (DFT-MD) simulations in order to unravel the complex signatures arising in the far-IR domain, and provide an unambiguous assignment both of the structural conformation of the gas phase molecules (taking into account the experimental conditions) and an understanding of the spectral signatures/fingerprints. We will discuss our experimental and theoretical investigations on two neutral peptides in the 100-800 wn far-IR spectral domain, i.e. Z-Ala6 and PheGly dipeptide, that represent two systems which definitive conformational assignment was not possible without the far IR signatures. We will also present our very recent results on the Phe-X peptide series, where X stands for Gly, Ala, Pro, Val, Ser, Cys, combining experiments and DFT-MD simulations, providing a detailed understanding of the vibrational fingerprints in the far-IR domain. In all exemples, we will show how DFT-MD simulations is the proper theoretical tool to account for vibrational anharmonicities and mode couplings, of prime importance in the far-IR domain. References : J. Mahé, S. Jaeqx, A.M. Rijs, M.P. Gaigeot, Phys. Chem. Chem. Phys., 17 :25905 (2015) S. Jaeqx, J. Oomens, A. Cimas, M.P. Gaigeot, A.M. Rijs, Angew

  7. Laser Infrared Desorption Spectroscopy to Detect Complex Organic Molecules on Icy Planetary Surfaces

    NASA Technical Reports Server (NTRS)

    Sollit, Luke S.; Beegle, Luther W.

    2008-01-01

    Laser Desorption-Infrared Spectroscopy (LD-IR) uses an IR laser pulse to desorb surface materials while a spectrometer measures the emission spectrum of the desorbed materials (Figure 1). In this example, laser desorption operates by having the incident laser energy absorbed by near surface material (10 microns in depth). This desorption produces a plume that exists in an excited state at elevated temperatures. A natural analog for this phenomenon can be observed when comets approach the sun and become active and individual molecular emission spectra can be observed in the IR [1,2,3,4,5]. When this occurs in comets, the same species that initially emit radiation down to the ground state are free to absorb it, reducing the amount of detectable emission features. The nature of our technique results in absorption not occurring, because the laser pulse could easily be moved away form the initial desorption plume, and still have better spatial resolution then reflectance spectroscopy. In reflectance spectroscopy, trace components have a relatively weak signal when compared to the entire active nature of the surface. With LDIR, the emission spectrum is used to identify and analyze surface materials.

  8. A Q-switched Ho:YAG laser assisted nanosecond time-resolved T-jump transient mid-IR absorbance spectroscopy with high sensitivity

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

    Li, Deyong; Li, Yunliang; Li, Hao

    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 thatmore » 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.« less

  9. Distribution of Hydroxyl Groups in Kukersite Shale Oil: Quantitative Determination Using Fourier Transform Infrared (FT-IR) Spectroscopy.

    PubMed

    Baird, Zachariah Steven; Oja, Vahur; Järvik, Oliver

    2015-05-01

    This article describes the use of Fourier transform infrared (FT-IR) spectroscopy to quantitatively measure the hydroxyl concentrations among narrow boiling shale oil cuts. Shale oil samples were from an industrial solid heat carrier retort. Reference values were measured by titration and were used to create a partial least squares regression model from FT-IR data. The model had a root mean squared error (RMSE) of 0.44 wt% OH. This method was then used to study the distribution of hydroxyl groups among more than 100 shale oil cuts, which showed that hydroxyl content increased with the average boiling point of the cut up to about 350 °C and then leveled off and decreased.

  10. Rapid evaluation and quantitative analysis of thyme, origano and chamomile essential oils by ATR-IR and NIR spectroscopy

    NASA Astrophysics Data System (ADS)

    Schulz, Hartwig; Quilitzsch, Rolf; Krüger, Hans

    2003-12-01

    The essential oils obtained from various chemotypes of thyme, origano and chamomile species were studied by ATR/FT-IR as well as NIR spectroscopy. Application of multivariate statistics (PCA, PLS) in conjunction with analytical reference data leads to very good IR and NIR calibration results. For the main essential oil components (e.g. carvacrol, thymol, γ-terpinene, α-bisabolol and β-farnesene) standard errors are in the range of the applied GC reference method. In most cases the multiple coefficients of determination ( R2) are >0.97. Using the IR fingerprint region (900-1400 cm -1) a qualitative discrimination of the individual chemotypes is possible already by visual judgement without to apply any chemometric algorithms.The described rapid and non-destructive methods can be applied in industry to control very easily purifying, blending and redistillation processes of the mentioned essential oils.

  11. Ultrafast laser control of autoionizing resonances observed in attosecond transient absorption

    NASA Astrophysics Data System (ADS)

    Liao, Chen-Ting; Harkema, Nathan; Sandhu, Arvinder

    2017-04-01

    Attosecond and femtosecond extreme ultraviolet (XUV) pulses can be used to probe electron dynamics in high-lying excited states that autoionize on a femtosecond timescale, thus providing information on the process of Auger decay and its interference with the continua. Here we utilize XUV pulses in connection with infrared (IR) pulses to perform attosecond transient absorption spectroscopy of the impulsive response of argon autoionizing Rydberg states in the vicinity of the 3s-1 4 p resonance. We show that by tuning the time delay and field polarization of IR pulse, it is possible to control the dipolar coupling between neighboring states and hence the spectral line shape of the resonance, such as the transition between Breit-Wigner to Beutler-Fano profiles. NSF Grant No. PHY-1505556.

  12. Towards a Molecular Movie: Real Time Observation of Hydrogen Bond Breaking by Transient 2D-IR Spectroscopy in a Cyclic Peptide

    NASA Astrophysics Data System (ADS)

    Kolano, Christoph; Helbing, Jan; Sander, Wolfram; Hamm, Peter

    Transient two-dimensional infrared spectroscopy (T2D-IR) has been used to observe in real time the non-equilibrium structural dynamics of intramolecular hydrogen bond breaking in a small cyclic disulfide-bridged peptide.

  13. Multi-species detection using multi-mode absorption spectroscopy (MUMAS)

    NASA Astrophysics Data System (ADS)

    Northern, J. H.; Thompson, A. W. J.; Hamilton, M. L.; Ewart, P.

    2013-06-01

    The detection of multiple species using a single laser and single detector employing multi-mode absorption spectroscopy (MUMAS) is reported. An in-house constructed, diode-pumped, Er:Yb:glass micro-laser operating at 1,565 nm with 10 modes separated by 18 GHz was used to record MUMAS signals in a gas mixture containing C2H2, N2O and CO. The components of the mixture were detected simultaneously by identifying multiple transitions in each of the species. By using temperature- and pressure-dependent modelled spectral fits to the data, partial pressures of each species in the mixture were determined with an uncertainty of ±2 %.

  14. Reconstruction of combustion temperature and gas concentration distributions using line-of-sight tunable diode laser absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, Zhirong; Sun, Pengshuai; Pang, Tao; Xia, Hua; Cui, Xiaojuan; Li, Zhe; Han, Luo; Wu, Bian; Wang, Yu; Sigrist, Markus W.; Dong, Fengzhong

    2016-07-01

    Spatial temperature and gas concentration distributions are crucial for combustion studies to characterize the combustion position and to evaluate the combustion regime and the released heat quantity. Optical computer tomography (CT) enables the reconstruction of temperature and gas concentration fields in a flame on the basis of line-of-sight tunable diode laser absorption spectroscopy (LOS-TDLAS). A pair of H2O absorption lines at wavelengths 1395.51 and 1395.69 nm is selected. Temperature and H2O concentration distributions for a flat flame furnace are calculated by superimposing two absorption peaks with a discrete algebraic iterative algorithm and a mathematical fitting algorithm. By comparison, direct absorption spectroscopy measurements agree well with the thermocouple measurements and yield a good correlation. The CT reconstruction data of different air-to-fuel ratio combustion conditions (incomplete combustion and full combustion) and three different types of burners (one, two, and three flat flame furnaces) demonstrate that TDLAS has the potential of short response time and enables real-time temperature and gas concentration distribution measurements for combustion diagnosis.

  15. IR technology for enhanced force protection by AIM

    NASA Astrophysics Data System (ADS)

    Breiter, R.; Ihle, T.; Rode, W.; Wendler, J.; Rühlich, I.; Haiml, M.; Ziegler, J.

    2008-04-01

    In all recent missions our forces are faced with various types of asymmetric threads like snipers, IEDs, RPGs or MANPADS. 2 nd and 3 rd Gen IR technology is a backbone of modern force protection by providing situational awareness and accurate target engagement at day/night. 3 rd Gen sensors are developed for thread warning capabilities by use of spectral or spatial information. The progress on a dual-color IR module is discussed in a separate paper [1]. A 1024x256 SWIR array with flexure bearing compressor and pulse tube cold finger provides > 50,000h lifetime for space or airborne hyperspectral imaging in pushbroom geometry with 256 spectral channels for improved change detection and remote sensing of IEDs or chemical agents. Similar concepts are pursued in the LWIR with either spectroscopic imaging or a system of LWIR FPA combined with a cooled tunable Laser to do spectroscopy with stimulated absorption of specific wavelengths. AIM introduced the RangIR sight to match the requirements of sniper teams, AGLs and weapon stations, extending the outstanding optronic performance of the fielded HuntIR with position data of a target by a laser range finder (LRF), a 3 axis digital magnetic compass (DMC) and a ballistic computer for accurate engagement of remote targets. A version with flexure bearing cooler with >30,000h life time is being developed for continuous operation in e.g. gunfire detection systems. This paper gives an overview of AIM's technologies for enhanced force protection.

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

    PubMed

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

    2015-06-07

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

  18. Determination of gold nanoparticle shape from absorption spectroscopy and ellipsometry

    NASA Astrophysics Data System (ADS)

    Battie, Yann; Izquierdo-Lorenzo, Irene; Resano-Garcia, Amandine; Naciri, Aotmane En; Akil, Suzanna; Adam, Pierre Michel; Jradi, Safi

    2017-11-01

    A new methodology is developed to determine the shape distribution of gold nanoparticles (NPs) from optical spectroscopic measurements. Indeed, the morphology of Au colloids is deduced by fitting their absorption spectra with an effective medium theory which takes into account the nanoparticle shape distribution. The same procedure is applied to ellipsometric measurements recorded on photoresist films which contain Au NPs. Three spaces (L2, r2, P2) are introduced to interpret the NPs shape distribution. In the P2 space, the sphericity, the prolacity and the oblacity estimators are proposed to quantify the shape of NPs. The r2 space enables the determination of the NP aspect ratio distribution. The distributions determined from optical spectroscopy were found to be in very good agreement with the shape distributions obtained by transmission electron microscopy. We found that fitting absorption or ellipsometric spectra with an adequate effective medium theory, provides a robust tool for measuring the shape and concentration of metallic NPs.

  19. Mid and Near-IR Absorption Spectra of PAH Neutrals and Ions in H20 Ice to Facilitate their Astronomical Detection

    NASA Technical Reports Server (NTRS)

    Bernstein, Max P.; Sandford, Scott A.; Allamandola, Louis J.

    2004-01-01

    Polycyclic aromatic hydrocarbons (PAHs) are believed to be the most abundant and widespread class of organic compounds in the universe, having been observed in emission towards energetic regions and absorption towards colder ones.We will present IR spectra of PAHs and their cations in H20 ice measured in the laboratory in the hopes that this will facilitate the detection of these features in the interstellar medium.

  20. On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System

    NASA Technical Reports Server (NTRS)

    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.

  1. On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System.

    PubMed

    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.

  2. Evaluation of photostability of solid-state nicardipine hydrochloride polymorphs by using Fourier-transformed reflection-absorption infrared spectroscopy - effect of grinding on the photostability of crystal form.

    PubMed

    Teraoka, Reiko; Otsuka, Makoto; Matsuda, Yoshihisa

    2004-11-22

    Photostability and physicochemical properties of nicardipine hydrochloride polymorphs (alpha- and beta-form) were studied by using Fourier-transformed reflection-absorption infrared spectroscopy (FT-IR-RAS) of the tablets, X-ray powder diffraction analysis, differential scanning calorimetry (DSC), and color difference measurement. It was clear from the results of FT-IR-RAS spectra after irradiation that nicardipine hydrochloride in the solid state decomposed to its pyridine derivative when exposed to light. The photostability of the ground samples of two forms was also measured in the same manner. The two crystalline forms of the drug changed to nearly amorphous form after 150 min grinding in a mixer mill. X-ray powder diffraction patterns of those ground samples showed almost halo patterns. The nicardipine hydrochloride content on the surface of the tablet was determined based on the absorbance at 1700 cm(-1) attributable to the C=O stretch vibration in FT-IR-RAS spectra before and after irradiation by fluorescent lamp (3500 lx). The photodegradation followed apparently the first-order kinetics for any sample. The apparent photodegradation rate constant of beta-form was greater than that of alpha-form. The ground samples decomposed rapidly under the same light irradiation as compared with the intact crystalline forms. The photodegradation rate constant decreased with increase of the heat of fusion. copyright 2004 Elsevier B.V.

  3. Cavity ring-down spectroscopy (CRDS) system for measuring atmospheric mercury using differential absorption

    NASA Astrophysics Data System (ADS)

    Pierce, A.; Obrist, D.; Moosmuller, H.; Moore, C.

    2012-04-01

    Atmospheric elemental mercury (Hg0) is a globally pervasive element that can be transported and deposited to remote ecosystems where it poses — particularly in its methylated form — harm to many organisms including humans. Current techniques for measurement of atmospheric Hg0 require several liters of sample air and several minutes for each analysis. Fast-response (i.e., 1 second or faster) measurements would improve our ability to understand and track chemical cycling of mercury in the atmosphere, including high frequency Hg0 fluctuations, sources and sinks, and chemical transformation processes. We present theory, design, challenges, and current results of our new prototype sensor based on cavity ring-down spectroscopy (CRDS) for fast-response measurement of Hg0 mass concentrations. CRDS is a direct absorption technique that implements path-lengths of multiple kilometers in a compact absorption cell using high-reflectivity mirrors, thereby improving sensitivity and reducing sample volume compared to conventional absorption spectroscopy. Our sensor includes a frequency-doubled, dye-laser emitting laser pulses tunable from 215 to 280 nm, pumped by a Q-switched, frequency tripled Nd:YAG laser with a pulse repetition rate of 50 Hz. We present how we successfully perform automated wavelength locking and stabilization of the laser to the peak Hg0 absorption line at 253.65 nm using an external isotopically-enriched mercury (202Hg0) cell. An emphasis of this presentation will be on the implementation of differential absorption measurement whereby measurements are alternated between the peak Hg0 absorption wavelength and a nearby wavelength "off" the absorption line. This can be achieved using a piezo electric tuning element that allows for pulse-by-pulse tuning and detuning of the laser "online" and "offline" of the Hg absorption line, and thereby allows for continuous correction of baseline extinction losses. Unexpected challenges with this approach included

  4. Method and apparatus for enhancing laser absorption sensitivity

    NASA Technical Reports Server (NTRS)

    Webster, Christopher R. (Inventor)

    1987-01-01

    A simple optomechanical method and apparatus is described for substantially reducing the amplitude of unwanted multiple interference fringes which often limit the sensitivities of tunable laser absorption spectrometers. An exterior cavity is defined by partially transmissible surfaces such as a laser exit plate, a detector input, etc. That cavity is spoiled by placing an oscillating plate in the laser beam. For tunable diode laser spectroscopy in the mid-infrared region, a Brewster-plate spoiler allows the harmonic detection of absorptances of less than 10 to the -5 in a single laser scan. Improved operation is achieved without subtraction techniques, without complex laser frequency modulation, and without distortion of the molecular lineshape signal. The technique is applicable to tunable lasers operating from UV to IR wavelengths and in spectrometers which employ either short or long pathlengths, including the use of retroreflectors or multipass cells.

  5. Infrared absorption and admittance spectroscopy of Ge quantum dots on a strained SiGe layer

    NASA Astrophysics Data System (ADS)

    Yakimov, A. I.; Nikiforov, A. I.; Timofeev, V. A.; Dvurechenskii, A. V.

    2011-12-01

    A combined infrared absorption and admittance spectroscopy is carried out in examining the energy level structure and the hole emission process in self-assembled Ge quantum dots (QDs) placed on a strained Si0.65Ge0.35 quantum well (QW), which, in turn, is incorporated in a Si matrix. In the midinfrared spectral range, the dots exhibit three dominant absorption bands peaked at 130, 250 and 390 meV. By a comparison between absorption measurements and six-band {\\bf k}\\;{\\bm \\cdot}\\;{\\bf p} calculations, the long-wave (~130 meV) resonance is attributed to a transition from the QD hole ground state to the two-dimensional heavy-hole states confined in the Si0.65Ge0.35 layer. The mid-wave absorption band around 390 meV is ascribed to a transition from the QD hole ground state to the three-dimensional continuum states of the Si matrix. An equivalent absorption cross section for these two types of transitions is determined to be 1.2 × 10-15 cm2 and 1.2 × 10-16 cm2, respectively. The origin of the transmission minimum around 250 meV is more ambiguous. We tentatively propose that it can be due to transition either from the highest heavy-hole subband of the Si0.65Ge0.35 QW to continuum states above the Si barrier or from the dot states to the light-hole and split-off subbands of the Si0.65Ge0.35 layer. The photoinduced bleaching of the near-infrared absorption is detected under interband optical excitation of undoped samples. This finding is explained by blocking the interband transitions inside the dots due to the state filling effect. By using the admittance spectroscopy, the mechanism of hole escape from QDs in the presence of an ac vertical electric field is identified. A thermally activated emission from the QD ground state into the two-dimensional states of the Si0.65Ge0.35 well is observed. From the temperature- and frequency-dependent measurements the QD hole ground state is determined to be located ~160 meV below the heavy-hole subband of the Si0.65Ge0

  6. Bringing NMR and IR Spectroscopy to High Schools

    ERIC Educational Resources Information Center

    Bonjour, Jessica L.; Hass, Alisa L.; Pollock, David W.; Huebner, Aaron; Frost, John A.

    2017-01-01

    Development of benchtop, portable Fourier transform nuclear magnetic resonance (NMR) and infrared (IR) spectrometers has opened up opportunities for creating university-high school partnerships that provide high school students with hands-on experience with NMR and IR instruments. With recent changes to the international baccalaureate chemistry…

  7. Precision atomic beam density characterization by diode laser absorption spectroscopy.

    PubMed

    Oxley, Paul; Wihbey, Joseph

    2016-09-01

    We provide experimental and theoretical details of a simple technique to determine absolute line-of-sight integrated atomic beam densities based on resonant laser absorption. In our experiments, a thermal lithium beam is chopped on and off while the frequency of a laser crossing the beam at right angles is scanned slowly across the resonance transition. A lock-in amplifier detects the laser absorption signal at the chop frequency from which the atomic density is determined. The accuracy of our experimental method is confirmed using the related technique of wavelength modulation spectroscopy. For beams which absorb of order 1% of the incident laser light, our measurements allow the beam density to be determined to an accuracy better than 5% and with a precision of 3% on a time scale of order 1 s. Fractional absorptions of order 10 -5 are detectable on a one-minute time scale when we employ a double laser beam technique which limits laser intensity noise. For a lithium beam with a thickness of 9 mm, we have measured atomic densities as low as 5 × 10 4 atoms cm -3 . The simplicity of our technique and the details we provide should allow our method to be easily implemented in most atomic or molecular beam apparatuses.

  8. Thermal properties of tannin extracted from Anacardium occidentale L. using TGA and FT-IR spectroscopy.

    PubMed

    Viswanath, Vinod; Leo, Vincent Vineeth; Prabha, S Sabna; Prabhakumari, C; Potty, V P; Jisha, M S

    2016-01-01

    The chemical nature of the polyphenols of cashew kernel testa has been determined. Testa contains tannins, which present large molecular complexity and has an ancient use as tanning agents. The use of tannins extracted from cashew testa, considered in many places as a waste, grants an extra value to the cashew. In this work we have analysed through high performance liquid chromatography, infrared spectroscopy (FT-IR) and thermo gravimetric analysis the average molecular weight, main functional groups and thermal properties of tannins extracted from Anacardium occidentale L. The results of these analyses are compared with the commercial grade tannic acid. The FT-IR spectra showed bands characteristic of C = C, C-C and OH bonds. This important bioactive compound present in the cashew nut kernel testa was suggested as an interesting economical source of antioxidants for use in the food and nutraceutical industry.

  9. Adsorption of acrolein, propanal, and allyl alcohol on Pd(111): a combined infrared reflection–absorption spectroscopy and temperature programmed desorption study

    PubMed Central

    Dostert, Karl-Heinz; O'Brien, Casey P.; Mirabella, Francesca; Ivars-Barceló, Francisco

    2016-01-01

    Atomistic-level understanding of the interaction of α,β-unsaturated aldehydes and their derivatives with late transition metals is of fundamental importance for the rational design of new catalytic materials with the desired selectivity towards C 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 C vs. CO bond partial hydrogenation. In this study, we investigate the interaction of acrolein, and its partial hydrogenation products propanal and allyl alcohol, with Pd(111) as a prototypical system. A combination of infrared reflection–absorption spectroscopy (IRAS) and temperature programmed desorption (TPD) experiments was applied under well-defined ultrahigh vacuum (UHV) conditions to obtain detailed information on the adsorption geometries of acrolein, propanal, and allyl alcohol as a function of coverage. We compare the IR spectra obtained for

  10. Fab MOR03268 triggers absorption shift of a diagnostic dye via packaging in a solvent-shielded Fab dimer interface.

    PubMed

    Hillig, Roman C; Urlinger, Stefanie; Fanghänel, Jörg; Brocks, Bodo; Haenel, Cornelia; Stark, Yvonne; Sülzle, Detlev; Svergun, Dmitri I; Baesler, Siegfried; Malawski, Guido; Moosmayer, Dieter; Menrad, Andreas; Schirner, Michael; Licha, Kai

    2008-03-14

    Molecular interactions between near-IR fluorescent probes and specific antibodies may be exploited to generate novel smart probes for diagnostic imaging. Using a new phage display technology, we developed such antibody Fab fragments with subnanomolar binding affinity for tetrasulfocyanine, a near-IR in vivo imaging agent. Unexpectedly, some Fabs induced redshifts of the dye absorption peak of up to 44 nm. This is the largest shift reported for a biological system so far. Crystal structure determination and absorption spectroscopy in the crystal in combination with microcalorimetry and small-angle X-ray scattering in solution revealed that the redshift is triggered by formation of a Fab dimer, with tetrasulfocyanine being buried in a fully closed protein cavity within the dimer interface. The derived principle of shifting the absorption peak of a symmetric dye via packaging within a Fab dimer interface may be transferred to other diagnostic fluorophores, opening the way towards smart imaging probes that change their wavelength upon interaction with an antibody.

  11. Precision Saturated Absorption Spectroscopy of H3+

    NASA Astrophysics Data System (ADS)

    Guan, Yu-chan; Liao, Yi-Chieh; Chang, Yung-Hsiang; Peng, Jin-Long; Shy, Jow-Tsong

    2016-06-01

    In our previous work on the Lamb dips of the νb{2} fundamental band of H3+, the saturated absorption spectrum was obtained by the third-derivative spectroscopy using frequency modulation [1]. However, the frequency modulation also causes error in absolute frequency determination. To solve this problem, we have built an offset-locking system to lock the OPO pump frequency to an iodine-stabilized Nd:YAG laser. With this modification, we are able to scan the OPO idler frequency precisely and obtain the profile of the Lamb dips. Double modulation (amplitude modulation of the idler power and concentration modulation of the ion) is employed to subtract the interference fringes of the signal and increase the signal-to-noise ratio effectively. To Determine the absolute frequency of the idler wave, the pump wave is offset locked on the R(56) 32-0 a10 hyperfine component of 127I2, and the signal wave is locked on a GPS disciplined fiber optical frequency comb (OFC). All references and lock systems have absolute frequency accuracy better than 10 kHz. Here, we demonstrate its performance by measuring one transition of methane and sixteen transitions of H3+. This instrument could pave the way for the high-resolution spectroscopy of a variety of molecular ions. [1] H.-C. Chen, C.-Y. Hsiao, J.-L. Peng, T. Amano, and J.-T. Shy, Phys. Rev. Lett. 109, 263002 (2012).

  12. Towards ultrasound enhanced mid-IR spectroscopy for sensing bacteria in aqueous solutions

    NASA Astrophysics Data System (ADS)

    Freitag, Stephan; Schwaighofer, Andreas; Radel, Stefan; Lendl, Bernhard

    2018-02-01

    We employ attenuated total reflection (ATR) mid-IR technology for sensing of bacteria present in aqueous solution. In ATR spectroscopy, the penetration depth of the evanescent field extends to approx. 1-2 micrometers into the aqueous solution depending on the refractive index of the employed materials (Si, ZnS, Ge) used as attenuated total reflection (ATR) element and the geometry of the optical set-up. Due to the flow profile in the microfluidic cell, an additional force is required to bring particles into the evanescent field for measurement. For that purpose, we employ standing ultrasound waves produced between a sound source vibrating at approx. 2 MHz and the ATR crystal acting as a reflector. This ultrasonic trap is integrated into the microfluidic channel. As aqueous solution is passing through that acoustofluidic cell, particles are concentrated in the nodal plane of the standing ultrasound wave, forming particle conglomerates. By selecting appropriate experimental conditions, it is then possible to press bacteria against the crystal surface for interaction with the evanescent wave (as well as to keep them away from the ATR element). Our current work aims at establishing a custommade US-ATR-IR setup for signal enhancement of bacteria (e.g. E. coli, P. aeruginosa as well as Salmonella) in drinking water.

  13. Pressure-tuning of bond-directional exchange interactions and magnetic frustration in hyperhoneycomb iridate β-Li 2IrO 3

    DOE PAGES

    Veiga, L. S. I.; Etter, M.; Glazyrin, K.; ...

    2017-10-10

    Here, we explore the response of Ir 5d orbitals to pressure in β-Li 2IrO 3, a hyperhoneycomb iridate in proximity to a Kitaev quantum spin-liquid (QSL) ground state. X-ray absorption spectroscopy reveals a reconstruction of the electronic ground state below 2 GPa, the same pressure range where x-ray magnetic circular dichroism shows an apparent collapse of magnetic order. The electronic reconstruction, which manifests a reduction in the effective spin-orbit interaction in 5d orbitals, pushes β-Li 2IrO 3 further away from the pure J eff = 1/2 limit. Although lattice symmetry is preserved across the electronic transition, x-ray diffraction shows amore » highly anisotropic compression of the hyperhoneycomb lattice which affects the balance of bond-directional Ir-Ir exchange interactions driven by spin-orbit coupling at Ir sites. An enhancement of symmetric anisotropic exchange over Kitaev and Heisenberg exchange interactions seen in theoretical calculations that use precisely this anisotropic Ir-Ir bond compression provides one possible route to the realization of a QSL state in this hyperhoneycomb iridate at high pressures.« less

  14. The visible absorption spectrum of NO3 measured by high-resolution Fourier transform spectroscopy

    NASA Astrophysics Data System (ADS)

    Orphal, J.; Fellows, C. E.; Flaud, P.-M.

    2003-02-01

    The visible absorption spectrum of the nitrate radical NO3 has been measured using high-resolution Fourier transform spectroscopy. The spectrum was recorded at 294 K using a resolution of 0.6 cm-1 (corresponding to 0.026 nm at 662 nm) and covers the 12600-21500 cm-1 region (465-794 nm). Compared to absorption spectra of NO3 recorded previously, the new data show improvements concerning absolute wavelength calibration (uncertainty 0.02 cm-1), and spectral resolution. A new interpretation and model of the temperature dependence of the strong (0-0) band around 662 nm are proposed. The results are important for long-path tropospheric absorption measurements of NO3 and optical remote sensing of the Earth's atmosphere from space.

  15. Fourier Transform Infrared Absorption Spectroscopy of Gas-Phase and Surface Reaction Products during Si Etching in Inductively Coupled Cl2 Plasmas

    NASA Astrophysics Data System (ADS)

    Miyata, Hiroki; Tsuda, Hirotaka; Fukushima, Daisuke; Takao, Yoshinori; Eriguchi, Koji; Ono, Kouichi

    2011-10-01

    A better understanding of plasma-surface interactions is indispensable during etching, including the behavior of reaction or etch products, because the products on surfaces and in the plasma are important in passivation layer formation through their redeposition on surfaces. In practice, the nanometer-scale control of plasma etching would still rely largely on such passivation layer formation as well as ion-enhanced etching on feature surfaces. This paper presents in situ Fourier transform infrared (FTIR) absorption spectroscopy of gas-phase and surface reaction products during inductively coupled plasma (ICP) etching of Si in Cl2. The observation was made in the gas phase by transmission absorption spectroscopy (TAS), and also on the substrate surface by reflection absorption spectroscopy (RAS). The quantum chemical calculation was also made of the vibrational frequency of silicon chloride molecules. The deconvolution of the TAS spectrum revealed absorption features of Si2Cl6 and SiClx (x = 1-3) as well as SiCl4, while that of the RAS spectrum revealed relatively increased absorption features of unsaturated silicon chlorides. A different behavior was also observed in bias power dependence between the TAS and RAS spectra.

  16. The mid-IR Absorption Cross Sections of α- and β-NAT (HNO3 · 3H2O) in the range 170 to 185 K and of metastable NAD (HNO3 · 2H2O) in the range 172 to 182 K

    NASA Astrophysics Data System (ADS)

    Iannarelli, R.; Rossi, M. J.

    2015-11-01

    Growth and Fourier transform infrared (FTIR) absorption in transmission of the title nitric acid hydrates have been performed in a stirred flow reactor (SFR) under tight control of the H2O and HNO3 deposition conditions affording a closed mass balance of the binary mixture. The gas and condensed phases have been simultaneously monitored using residual gas mass spectrometry and FTIR absorption spectroscopy, respectively. Barrierless nucleation of the metastable phases of both α-NAT (nitric acid trihydrate) and NAD (nitric acid dihydrate) has been observed when HNO3 was admitted to the SFR in the presence of a macroscopic thin film of pure H2O ice of typically 1 µm thickness. The stable β-NAT phase was spontaneously formed from the precursor α-NAT phase through irreversible thermal rearrangement beginning at 185 K. This facile growth scheme of nitric acid hydrates requires the presence of H2O ice at thicknesses in excess of approximately hundred nanometers. Absolute absorption cross sections in the mid-IR spectral range (700-4000 cm-1) of all three title compounds have been obtained after spectral subtraction of excess pure ice at temperatures characteristic of the upper troposphere/lower stratosphere. Prominent IR absorption frequencies correspond to the antisymmetric nitrate stretch vibration (ν3(NO3-)) in the range 1300 to 1420 cm-1 and the bands of hydrated protons in the range 1670 to 1850 cm-1 in addition to the antisymmetric O-H stretch vibration of bound H2O in the range 3380 to 3430 cm-1 for NAT.

  17. Effectiveness of Co intercalation between Graphene and Ir(1 1 1)

    NASA Astrophysics Data System (ADS)

    Carlomagno, I.; Drnec, J.; Scaparro, A. M.; Cicia, S.; Mobilio, S.; Felici, R.; Meneghini, C.

    2018-04-01

    Graphene can be used to avoid the oxidation of metallic films. This work explores the effectiveness of such stabilizing effect on Cobalt (Co) films intercalated between Graphene and Ir(1 1 1). After intercalation at 300 °C, two Co films are exposed to ambient pressure and investigated using Co-K edge X-ray Absorption Near Edge Spectroscopy. The formation of a disordered oxide phase is observed, and associated to the presence of some non-intercalated Co. Further annealing at 500 °C causes the oxide reduction to metallic Co which further intercalates below the Graphene. Once the intercalation is completed, Graphene prevents the Co from oxidation under ambient pressure conditions.

  18. Real-time trace gas sensor using a multimode diode laser and multiple-line integrated cavity enhanced absorption spectroscopy.

    PubMed

    Karpf, Andreas; Rao, Gottipaty N

    2015-07-01

    We describe and demonstrate a highly sensitive trace gas sensor based on a simplified design that is capable of measuring sub-ppb concentrations of NO2 in tens of milliseconds. The sensor makes use of a relatively inexpensive Fabry-Perot diode laser to conduct off-axis cavity enhanced spectroscopy. The broad frequency range of a multimode Fabry-Perot diode laser spans a large number of absorption lines, thereby removing the need for a single-frequency tunable laser source. The use of cavity enhanced absorption spectroscopy enhances the sensitivity of the sensor by providing a pathlength on the order of 1 km in a small volume. Off-axis alignment excites a large number of cavity modes simultaneously, thereby reducing the sensor's susceptibility to vibration. Multiple-line integrated absorption spectroscopy (where one integrates the absorption spectra over a large number of rovibronic transitions of the molecular species) further improves the sensitivity of detection. Relatively high laser power (∼400  mW) is used to compensate for the low coupling efficiency of a broad linewidth laser to the optical cavity. The approach was demonstrated using a 407 nm diode laser to detect trace quantities of NO2 in zero air. Sensitivities of 750 ppt, 110 ppt, and 65 ppt were achieved using integration times of 50 ms, 5 s, and 20 s respectively.

  19. A transmission-grating-modulated pump-probe absorption spectroscopy and demonstration of diffusion dynamics of photoexcited carriers in bulk intrinsic GaAs film.

    PubMed

    Chen, Ke; Wang, Wenfang; Chen, Jianming; Wen, Jinhui; Lai, Tianshu

    2012-02-13

    A transmission-grating-modulated time-resolved pump-probe absorption spectroscopy is developed and formularized. The spectroscopy combines normal time-resolved pump-probe absorption spectroscopy with a binary transmission grating, is sensitive to the spatiotemporal evolution of photoinjected carriers, and has extensive applicability in the study of diffusion transport dynamics of photoinjected carriers. This spectroscopy has many advantages over reported optical methods to measure diffusion dynamics, such as simple experimental setup and operation, and high detection sensitivity. The measurement of diffusion dynamics is demonstrated on bulk intrinsic GaAs films. A carrier density dependence of carrier diffusion coefficient is obtained and agrees well with reported results.

  20. Fourier transform infrared spectroscopy imaging of live epithelial cancer cells under non-aqueous media.

    PubMed

    Soh, JunYi; Chueng, Adeline; Adio, Aminat; Cooper, Alan J; Birch, Brian R; Lwaleed, Bashir A

    2013-04-01

    Fourier transform infrared (FT-IR) imaging is increasingly being applied to biomedical specimens, but strong IR absorption by water complicates live cell imaging. This study investigates the viability of adherent epithelial cells maintained for short periods under mineral oils in order to facilitate live cell spectroscopy using FT-IR with subsequent imaging. The MGH-U1 urothelial or CaCo2 colorectal cancer cell lines were grown on plastic surfaces or mid-range infrared transparent windows. Medium in established cultures was replaced with paraffin mineral oil, or Fluorolube, for up to 2 h, and viability assessed by supravital staining. Drug handling characteristics were also assessed. Imaging of preparations was attempted by reflectance and transmission using a Varian FT-IR microscope. Cells covered by mineral oil remained viable for 2 h, with recovery into normal medium possible. MTT ((3-(4,5-dimethylthlazol-2-yl)-2,5-diphenyl tetrazolium) conversion to crystalline formazan and differential patterns of drug uptake were maintained. The combination of a calcium fluoride substrate, Fluorolube oil, and transmission optics proved best for spectroscopy. Spectral features were used to obtain images of live cells. The viability of cells overlaid with IR transparent oils was assessed as part of a technique to optimise conditions for FT-IR imaging. Images of untreated cells were obtained using both reflectance and transmission. This represents an effective means of imaging live cells by IR spectroscopy, and also means that imaging is not necessarily a terminal event. It also increases options for producing images based on real-time biochemistry in a range of in vitro experimental and 'optical biopsy' contexts.

  1. Disentangling atomic-layer-specific x-ray absorption spectra by Auger electron diffraction spectroscopy

    NASA Astrophysics Data System (ADS)

    Matsui, Fumihiko; Matsushita, Tomohiro; Kato, Yukako; Hashimoto, Mie; Daimon, Hiroshi

    2009-11-01

    In order to investigate the electronic and magnetic structures of each atomic layer at subsurface, we have proposed a new method, Auger electron diffraction spectroscopy, which is the combination of x-ray absorption spectroscopy (XAS) and Auger electron diffraction (AED) techniques. We have measured a series of Ni LMM AED patterns of the Ni film grown on Cu(001) surface for various thicknesses. Then we deduced a set of atomic-layer-specific AED patterns in a numerical way. Furthermore, we developed an algorithm to disentangle XANES spectra from different atomic layers using these atomic-layer-specific AED patterns. Surface and subsurface core level shift were determined for each atomic layer.

  2. [Study of high temperature water vapor concentration measurement method based on absorption spectroscopy].

    PubMed

    Chen, Jiu-ying; Liu, Jian-guo; He, Jun-feng; He, Ya-bai; Zhang, Guang-le; Xu, Zhen-yu; Gang, Qiang; Wang, Liao; Yao, Lu; Yuan, Song; Ruan, Jun; Dai, Yun-hai; Kan, Rui-feng

    2014-12-01

    Tunable diode laser absorption spectroscopy (TDLAS) has been developed to realize the real-time and dynamic measurement of the combustion temperature, gas component concentration, velocity and other flow parameters, owing to its high sensitivity, fast time response, non-invasive character and robust nature. In order to obtain accurate water vapor concentration at high temperature, several absorption spectra of water vapor near 1.39 μm from 773 to 1273 K under ordinary pressure were recorded in a high temperature experiment setup using a narrow band diode laser. The absorbance of high temperature absorption spectra was calculated by combined multi-line nonlinear least squares fitting method. Two water vapor absorption lines near 7154.35 and 7157.73 cm(-1) were selected for measurement of water vapor at high temperature. A model method for high temperature water vapor concentration was first proposed. Water vapor concentration from the model method at high temperature is in accordance with theoretical reasoning, concentration measurement standard error is less than 0.2%, and the relative error is less than 6%. The feasibility of this measuring method is verified by experiment.

  3. Resonant Absorption in GaAs-Based Nanowires by Means of Photo-Acoustic Spectroscopy

    NASA Astrophysics Data System (ADS)

    Petronijevic, E.; Leahu, G.; Belardini, A.; Centini, M.; Li Voti, R.; Hakkarainen, T.; Koivusalo, E.; Guina, M.; Sibilia, C.

    2018-03-01

    Semiconductor nanowires made of high refractive index materials can couple the incoming light to specific waveguide modes that offer resonant absorption enhancement under the bandgap wavelength, essential for light harvesting, lasing and detection applications. Moreover, the non-trivial ellipticity of such modes can offer near field interactions with chiral molecules, governed by near chiral field. These modes are therefore very important to detect. Here, we present the photo-acoustic spectroscopy as a low-cost, reliable, sensitive and scattering-free tool to measure the spectral position and absorption efficiency of these modes. The investigated samples are hexagonal nanowires with GaAs core; the fabrication by means of lithography-free molecular beam epitaxy provides controllable and uniform dimensions that allow for the excitation of the fundamental resonant mode around 800 nm. We show that the modulation frequency increase leads to the discrimination of the resonant mode absorption from the overall absorption of the substrate. As the experimental data are in great agreement with numerical simulations, the design can be optimized and followed by photo-acoustic characterization for a specific application.

  4. A method of reducing background fluctuation in tunable diode laser absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Yang, Rendi; Dong, Xiaozhou; Bi, Yunfeng; Lv, Tieliang

    2018-03-01

    Optical interference fringe is the main factor that leads to background fluctuation in gas concentration detection based on tunable diode laser absorption spectroscopy. The interference fringes are generated by multiple reflections or scatterings upon optical surfaces in optical path and make the background signal present an approximated sinusoidal oscillation. To reduce the fluctuation of the background, a method that combines dual tone modulation (DTM) with vibration reflector (VR) is proposed in this paper. The combination of DTM and VR can make the unwanted periodic interference fringes to be averaged out and the effectiveness of the method in reducing background fluctuation has been verified by simulation and real experiments in this paper. In the detection system based on the proposed method, the standard deviation (STD) value of the background signal is decreased to 0.0924 parts per million (ppm), which is reduced by a factor of 16 compared with that of wavelength modulation spectroscopy. The STD value of 0.0924 ppm corresponds to the absorption of 4 . 328 × 10-6Hz - 1 / 2 (with effective optical path length of 4 m and integral time of 0.1 s). Moreover, the proposed method presents a better stable performance in reducing background fluctuation in long time experiments.

  5. Biomolecular dynamics studied with IR-spectroscopy using quantum cascade lasers combined with nanosecond perturbation techniques

    NASA Astrophysics Data System (ADS)

    Popp, Alexander; Scheerer, David; Heck, Benjamin; Hauser, Karin

    2017-06-01

    Early events of protein folding can be studied with fast perturbation techniques triggering non-equilibrium relaxation dynamics. A nanosecond laser-excited pH-jump or temperature-jump (T-jump) was applied to initiate helix folding or unfolding of poly-L-glutamic acid (PGA). PGA is a homopolypeptide with titratable carboxyl side-chains whose protonation degree determines the PGA conformation. A pH-jump was realized by the photochemical release of protons and induces PGA folding due to protonation of the side-chains. Otherwise, the helical conformation can be unfolded by a T-jump. We operated under conditions where PGA does not aggregate and temperature and pH are the regulatory properties of its conformation. The experiments were performed in such a manner that the folding/unfolding jump proceeded to the same PGA conformation. We quantified the increase/decrease in helicity induced by the pH-/T-jump and demonstrated that the T-jump results in a relatively small change in helical content in contrast to the pH-jump. This is caused by the strong pH-dependence of the PGA conformation. The conformational changes were detected by time-resolved single wavelength IR-spectroscopy using quantum cascade lasers (QCL). We could independently observe the kinetics for α-helix folding and unfolding in PGA by using different perturbation techniques and demonstrate the high sensitivity of time-resolved IR-spectroscopy to study protein folding mechanisms.

  6. Biomolecular dynamics studied with IR-spectroscopy using quantum cascade lasers combined with nanosecond perturbation techniques.

    PubMed

    Popp, Alexander; Scheerer, David; Heck, Benjamin; Hauser, Karin

    2017-06-15

    Early events of protein folding can be studied with fast perturbation techniques triggering non-equilibrium relaxation dynamics. A nanosecond laser-excited pH-jump or temperature-jump (T-jump) was applied to initiate helix folding or unfolding of poly-l-glutamic acid (PGA). PGA is a homopolypeptide with titratable carboxyl side-chains whose protonation degree determines the PGA conformation. A pH-jump was realized by the photochemical release of protons and induces PGA folding due to protonation of the side-chains. Otherwise, the helical conformation can be unfolded by a T-jump. We operated under conditions where PGA does not aggregate and temperature and pH are the regulatory properties of its conformation. The experiments were performed in such a manner that the folding/unfolding jump proceeded to the same PGA conformation. We quantified the increase/decrease in helicity induced by the pH-/T-jump and demonstrated that the T-jump results in a relatively small change in helical content in contrast to the pH-jump. This is caused by the strong pH-dependence of the PGA conformation. The conformational changes were detected by time-resolved single wavelength IR-spectroscopy using quantum cascade lasers (QCL). We could independently observe the kinetics for α-helix folding and unfolding in PGA by using different perturbation techniques and demonstrate the high sensitivity of time-resolved IR-spectroscopy to study protein folding mechanisms. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. A study of structural differences between TBM patients' and non-TBM persons' CSF using UV-Vis absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Xu, Fangcheng; Wang, Xin; Xu, Huajia; Wang, Kai

    2016-01-01

    Tuberculous meningitis (TBM) is a very common infectious disease in the central nervous system. The delay of diagnosing and treating TBM will lead to high disability and mortality of TBM. Hence, it is very important to promptly diagnose TBM early. In this work, we proposed a new method for diagnosing TBM with CSF samples by using UV-Vis absorption spectroscopy. CSF samples from TBM patients and non-TBM persons were compared, and the sensitivity, specificity, accuracy, positive predictive value reached 83.6%, 69.8%, 77.2%, 76.1% respectively. Our work indicated investigation of CSF using UV-Vis absorption spectroscopy might become a potentially useful method for TBM diagnosis.

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

    PubMed

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

    2016-04-01

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

  9. Rapid discrimination of three Uighur medicine of Eremurus by FT-IR combined with 2DCOS-IR

    NASA Astrophysics Data System (ADS)

    Zhu, Yun; Xu, Chang-hua; Huang, Jian; Li, Guo-yu; Zhou, Qun; Liu, Xin-Hu; Sun, Su-qin; Wang, Jin-hui

    2014-07-01

    As complicated mixture systems, traditional Chinese medicines (TCMs) are difficult to be identified and discriminated, especially for the drug samples originated from the same source. In this study, a tri-step infrared spectroscopy method, i.e., conventional infrared spectroscopy (FT-IR) combined with second derivatives spectra and two-dimensional correlation infrared spectroscopy (2DCOS-IR), was employed to study and identify three Uighur drugs of Eremurus in Xinjiang, i.e. Eremurus altaicus (Pall.) Stev (AET), E. inderiensis (M.Bieb.)Regel(CB), E. anisopterus (Kar.et Kir.) Regel(YC). It was founded that the conventional IR spectra of the three species Eremurus were very similar based on the peak positions and shapes, indicating that the three had similar chemical profiles. On the basis of the different IR spectra of reference compounds and microscopic identification, the roots of YC, CB and AET all have comparable amount of calcium oxalate. The second derivative spectra of Eremurus enhanced the spectral resolution and amplified the small differences, especially at about 1468 cm-1, 1454 cm-1, and 1164 cm-1, and subsequently provided some dissimilarity in their calcium oxalate content. AET has relatively higher content of calcium oxalate but the lower content of anthraquinones. Moreover, the 2D-IR spectra revealed tiny differences among the three species by providing dynamic structural information of their chemical components in a more direct and visual way. The differences embodied mainly on the intensity of the auto-peaks at 971 cm-1, 1008 cm-1, 1468 cm-1 and 1578 cm-1. As a result, it was demonstrated that the macroscopic IR fingerprint method could discriminate the three similar Uighur drugs, YC, CB and AET.

  10. Electronic structure, local magnetism, and spin-orbit effects of Ir(IV)-, Ir(V)-, and Ir(VI)-based compounds

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

    Laguna-Marco, M. A.; Kayser, P.; Alonso, J. A.

    2015-06-01

    Element- and orbital-selective x-ray absorption and magnetic circular dichroism measurements are carried out to probe the electronic structure and magnetism of Ir 5d electronic states in double perovskite Sr2MIrO6 (M = Mg, Ca, Sc, Ti, Ni, Fe, Zn, In) and La2NiIrO6 compounds. All the studied systems present a significant influence of spin-orbit interactions in the electronic ground state. In addition, we find that the Ir 5d local magnetic moment shows different character depending on the oxidation state despite the net magnetization being similar for all the compounds. Ir carries an orbital contribution comparable to the spin contribution for Ir4+ (5d(5))more » and Ir5+ (5d(4)) oxides, whereas the orbital contribution is quenched for Ir6+ (5d(3)) samples. Incorporation of a magnetic 3d atom allows getting insight into the magnetic coupling between 5d and 3d transition metals. Together with previous susceptibility and neutron diffractionmeasurements, the results indicate that Ir carries a significant local magnetic moment even in samples without a 3d metal. The size of the (small) net magnetization of these compounds is a result of predominant antiferromagnetic interactions between local moments coupled with structural details of each perovskite structure« less

  11. First total-absorption spectroscopy measurement on the neutron-rich Cu isotopes

    NASA Astrophysics Data System (ADS)

    Naqvi, F.; Spyrou, A.; Liddick, S. N.; Larsen, A. C.; Guttormsen, M.; Bleuel, D. L.; Campo, L. C.; Couture, A.; Crider, B. P.; Dombos, A. C.; Ginter, T.; Lewis, R.; Mosby, S.; Perdikakis, G.; Prokop, C. P.; Quinn, S. J.; Renstrom, T.; Rubio, B.; Siem, S.

    2015-10-01

    The first beta-decay studies of 73-71Cu isotopes using the Total Absorption Spectroscopy (TAS) will be reported. The Cu isotopes have one proton outside the Z = 28 shell and hence are good candidates to probe the single-particle structure in the region.Theories predict weakening of the Z = 28 shell gap due to the tensor interaction between the valence πν single-particle orbitals. Comparing the beta-decay strength distributions in the daughter Zn isotopes to the theoretical calculations will provide a stringent test of the predictions. The experiment was performed at the National Superconducting Cyclotron Laboratory (NSCL) employing the TAS technique with the Summing NaI(Tl) detector, while beta decays were measured in the NSCL beta-counting system. The experimentally obtained total absorption spectra for the neutron-rich Cu isotopes will be presented and the implications of the extracted beta-feeding intensities will be discussed.

  12. Using resonance light scattering and UV/vis absorption spectroscopy to study the interaction between gliclazide and bovine serum albumin.

    PubMed

    Zhang, Qiu-Ju; Liu, Bao-Sheng; Li, Gai-Xia; Han, Rong

    2016-08-01

    At different temperatures (298, 310 and 318 K), the interaction between gliclazide and bovine serum albumin (BSA) was investigated using fluorescence quenching spectroscopy, resonance light scattering spectroscopy and UV/vis absorption spectroscopy. The first method studied changes in the fluorescence of BSA on addition of gliclazide, and the latter two methods studied the spectral change in gliclazide while BSA was being added. The results indicated that the quenching mechanism between BSA and gliclazide was static. The binding constant (Ka ), number of binding sites (n), thermodynamic parameters, binding forces and Hill's coefficient were calculated at three temperatures. Values for the binding constant obtained using resonance light scattering and UV/vis absorption spectroscopy were much greater than those obtained from fluorescence quenching spectroscopy, indicating that methods monitoring gliclazide were more accurate and reasonable. In addition, the results suggest that other residues are involved in the reaction and the mode 'point to surface' existed in the interaction between BSA and gliclazide. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

  13. Investigation of Diode Pumped Alkali Laser Atmospheric Transmission Using Tunable Diode Laser Absorption Spectroscopy

    DTIC Science & Technology

    2012-09-01

    atmosphere”. Applied Physics B: Lasers and Optics, 82(1):133–140, 2006. 11. Barrass, S., Y. Grard, R.J. Holdsworth, and P.A. Martin . “Near-infrared tun...15. Brown, M. S., S. Williams, C. D. Lindstrom , and D. L. Barone. Progress in Applying Tunable Diode Laser Absorption Spectroscopy to Scramjet

  14. [IR study on a series of tungsten clusters].

    PubMed

    Yu, R; Chen, J; Lu, S

    2000-10-01

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

  15. Circuit Board Analysis for Lead by Atomic Absorption Spectroscopy in a Course for Nonscience Majors

    ERIC Educational Resources Information Center

    Weidenhammer, Jeffrey D.

    2007-01-01

    A circuit board analysis of the atomic absorption spectroscopy, which is used to measure lead content in a course for nonscience majors, is being presented. The experiment can also be used to explain the potential environmental hazards of unsafe disposal of various used electronic equipments.

  16. Precision atomic beam density characterization by diode laser absorption spectroscopy

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

    Oxley, Paul; Wihbey, Joseph

    2016-09-15

    We provide experimental and theoretical details of a simple technique to determine absolute line-of-sight integrated atomic beam densities based on resonant laser absorption. In our experiments, a thermal lithium beam is chopped on and off while the frequency of a laser crossing the beam at right angles is scanned slowly across the resonance transition. A lock-in amplifier detects the laser absorption signal at the chop frequency from which the atomic density is determined. The accuracy of our experimental method is confirmed using the related technique of wavelength modulation spectroscopy. For beams which absorb of order 1% of the incident lasermore » light, our measurements allow the beam density to be determined to an accuracy better than 5% and with a precision of 3% on a time scale of order 1 s. Fractional absorptions of order 10{sup −5} are detectable on a one-minute time scale when we employ a double laser beam technique which limits laser intensity noise. For a lithium beam with a thickness of 9 mm, we have measured atomic densities as low as 5 × 10{sup 4} atoms cm{sup −3}. The simplicity of our technique and the details we provide should allow our method to be easily implemented in most atomic or molecular beam apparatuses.« less

  17. Rapid discrimination of Panax notogeinseng of different grades by FT-IR and 2DCOS-IR

    NASA Astrophysics Data System (ADS)

    Ma, Fang; Chen, Jian-bo; Wu, Xian-xue; Zhou, Qun; Sun, Su-qin

    2016-11-01

    The herbal material of Notoginseng (the root of Panax notoginseng) is sold by "Tou" (the number of Notoginseng in every 500 g) to distinguish the grade. Normally the better quality, the few number of the "Tou" and the size of Notoginseng is bigger. In this study, three grades of Notoginseng harvested from Yunnan province were discriminated and identified by Fourier transform infrared spectroscopy (FT-IR) and two-dimensional correlation infrared spectroscopy (2DCOS-IR)). The correlation coefficient of IR spectra between the three grades of Notoginseng and starch are greater than 0.95 in the range of 1300-800 cm-1, means the main compositions of Notoginseng are starch polysaccharide. Also, when the size of Notoginseng is bigger, it may contain more polysaccharide. There is no difference in range of 815-1000 cm-1 of the 2DCOS-IR synchronous spectra of the three grades means polysaccharides possess good thermal stability. In the range of 1200-1300 cm-1 shows the inverse ration between the thermal sensitivity of C-O and the number of "Tou". Combination with the 2DCOS-IR asynchronous spectra, the response speed of amino acid (1640 cm-1) on the thermal perturbation is the fastest, followed by nitrate (1384 cm-1); the response speed of polysaccharides (1079 cm-1) is the slowest. The result proved that the 2DCOS-IR could discriminate different grades of Notoginseng.

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

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

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

    2016-03-01

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

  19. Crystallography with online optical and X-ray absorption spectroscopies demonstrates an ordered mechanism in copper nitrite reductase.

    PubMed

    Hough, Michael A; Antonyuk, Svetlana V; Strange, Richard W; Eady, Robert R; Hasnain, S Samar

    2008-04-25

    Nitrite reductases are key enzymes that perform the first committed step in the denitrification process and reduce nitrite to nitric oxide. In copper nitrite reductases, an electron is delivered from the type 1 copper (T1Cu) centre to the type 2 copper (T2Cu) centre where catalysis occurs. Despite significant structural and mechanistic studies, it remains controversial whether the substrates, nitrite, electron and proton are utilised in an ordered or random manner. We have used crystallography, together with online X-ray absorption spectroscopy and optical spectroscopy, to show that X-rays rapidly and selectively photoreduce the T1Cu centre, but that the T2Cu centre does not photoreduce directly over a typical crystallographic data collection time. Furthermore, internal electron transfer between the T1Cu and T2Cu centres does not occur, and the T2Cu centre remains oxidised. These data unambiguously demonstrate an 'ordered' mechanism in which electron transfer is gated by binding of nitrite to the T2Cu. Furthermore, the use of online multiple spectroscopic techniques shows their value in assessing radiation-induced redox changes at different metal sites and demonstrates the importance of ensuring the correct status of redox centres in a crystal structure determination. Here, optical spectroscopy has shown a very high sensitivity for detecting the change in T1Cu redox state, while X-ray absorption spectroscopy has reported on the redox status of the T2Cu site, as this centre has no detectable optical absorption.

  20. Ultrafast relaxation dynamics of nitric oxide synthase studied by visible broadband transient absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Hung, Chih-Chang; Yabushita, Atsushi; Kobayashi, Takayoshi; Chen, Pei-Feng; Liang, Keng S.

    2017-09-01

    Ultrafast dynamics of endothelial nitric oxide synthase (eNOS) oxygenase domain was studied by transient absorption spectroscopy pumping at Soret band. The broadband visible probe spectrum has visualized the relaxation dynamics from the Soret band to Q-band and charge transfer (CT) band. Supported by two-dimensional correlation spectroscopy, global fitting analysis has successfully concluded the relaxation dynamics from the Soret band to be (1) electronic transition to Q-band (0.16 ps), (2) ligand dissociation and CT (0.94 ps), (3) relaxation of the CT state (4.0 ps), and (4) ligand rebinding (59 ps).

  1. Diamond sensors and polycapillary lenses for X-ray absorption spectroscopy.

    PubMed

    Ravel, B; Attenkofer, K; Bohon, J; Muller, E; Smedley, J

    2013-10-01

    Diamond sensors are evaluated as incident beam monitors for X-ray absorption spectroscopy experiments. These single crystal devices pose a challenge for an energy-scanning experiment using hard X-rays due to the effect of diffraction from the crystalline sensor at energies which meet the Bragg condition. This problem is eliminated by combination with polycapillary lenses. The convergence angle of the beam exiting the lens is large compared to rocking curve widths of the diamond. A ray exiting one capillary from the lens meets the Bragg condition for any reflection at a different energy from the rays exiting adjacent capillaries. This serves to broaden each diffraction peak over a wide energy range, allowing linear measurement of incident intensity over the range of the energy scan. Extended X-ray absorption fine structure data are measured with a combination of a polycapillary lens and a diamond incident beam monitor. These data are of comparable quality to data measured without a lens and with an ionization chamber monitoring the incident beam intensity.

  2. Structure of saligenin: microwave, UV and IR spectroscopy studies in a supersonic jet combined with quantum chemistry calculations.

    PubMed

    Kumar, Sumit; Singh, Santosh K; Calabrese, Camilla; Maris, Assimo; Melandri, Sonia; Das, Aloke

    2014-08-28

    In this study, we have determined the structure of a medicinally important molecule saligenin (2-hydroxybenzyl alcohol) using UV, IR and microwave absorption spectroscopy in a supersonic jet combined with ab initio calculations. The structure of the only observed conformer of saligenin corresponds to the global minimum on the conformational surface. The observed structure is stabilized by an intramolecular strong O-H···O hydrogen bonding as well as a very weak O-H···π interaction. The hydrogen bond is formed through phenolic OH as the hydrogen bond donor and benzylic OH as the hydrogen bond acceptor while the O-H···π interaction is through benzylic O-H as the hydrogen bond donor and phenyl group as the hydrogen bond acceptor. It has been observed that the benzylic OH stretching frequency in saligenin is more red-shifted compared to that in benzyl alcohol as the strong O-H···O interaction present in saligenin acts on the benzylic O-H group. In fact, there is a subtle interplay among the strong O-H···O hydrogen bond, weak O-H···π interaction, and steric effects arising from the ortho substitution of the OH group in benzyl alcohol. This fine-tuning of multiple interactions very often governs the specific structures of biomolecules and materials.

  3. Triosmium Clusters on a Support: Determination of Structure by X-Ray Absorption Spectroscopy and High-Resolution Microscopy

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

    Shareghe, Mehraeen; Chi, Miaofang; Browning, Nigel D.

    2011-01-01

    The structures of small, robust metal clusters on a solid support were determined by a combination of spectroscopic and microscopic methods: extended X-ray absorption fine structure (EXAFS) spectroscopy, scanning transmission electron microscopy (STEM), and aberration-corrected STEM. The samples were synthesized from [Os{sub 3}(CO){sub 12}] on MgO powder to provide supported clusters intended to be triosmium. The results demonstrate that the supported clusters are robust in the absence of oxidants. Conventional high-angle annular dark-field (HAADF) STEM images demonstrate a high degree of uniformity of the clusters, with root-mean-square (rms) radii of 2.03 {+-} 0.06 {angstrom}. The EXAFS OsOs coordination number ofmore » 2.1 {+-} 0.4 confirms the presence of triosmium clusters on average and correspondingly determines an average rms cluster radius of 2.02 {+-} 0.04 {angstrom}. The high-resolution STEM images show the individual Os atoms in the clusters, confirming the triangular structures of their frames and determining OsOs distances of 2.80 {+-} 0.14 {angstrom}, matching the EXAFS value of 2.89 {+-} 0.06 {angstrom}. IR and EXAFS spectra demonstrate the presence of CO ligands on the clusters. This set of techniques is recommended as optimal for detailed and reliable structural characterization of supported clusters.« less

  4. Identification of forged Bank of England £20 banknotes using IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Sonnex, Emily; Almond, Matthew J.; Baum, John V.; Bond, John W.

    2014-01-01

    Bank of England notes of £20 denomination have been studied using infrared spectroscopy in order to generate a method to identify forged notes. An aim of this work was to develop a non-destructive method so that a small, compact Fourier transform infrared spectrometer (FT-IR) instrument could be used by bank workers, police departments or others such as shop assistants to identify forged notes in a non-lab setting. The ease of use of the instrument is the key to this method, as well as the relatively low cost. The presence of a peak at 1400 cm-1 arising from νasym (CO32-) from the blank paper section of a forged note proved to be a successful indicator of the note's illegality for the notes that we studied. Moreover, differences between the spectra of forged and genuine £20 notes were observed in the ν(OH) (ca. 3500 cm-1), ν(Csbnd H) (ca. 2900 cm-1) and ν(Cdbnd O) (ca. 1750 cm-1) regions of the IR spectrum recorded for the polymer film covering the holographic strip. In cases where these simple tests fail, we have shown how an infrared microscope can be used to further differentiate genuine and forged banknotes by producing infrared maps of selected areas of the note contrasting inks with background paper.

  5. Identification of forged Bank of England £20 banknotes using IR spectroscopy.

    PubMed

    Sonnex, Emily; Almond, Matthew J; Baum, John V; Bond, John W

    2014-01-24

    Bank of England notes of £20 denomination have been studied using infrared spectroscopy in order to generate a method to identify forged notes. An aim of this work was to develop a non-destructive method so that a small, compact Fourier transform infrared spectrometer (FT-IR) instrument could be used by bank workers, police departments or others such as shop assistants to identify forged notes in a non-lab setting. The ease of use of the instrument is the key to this method, as well as the relatively low cost. The presence of a peak at 1400 cm(-1) arising from νasym (CO3(2-)) from the blank paper section of a forged note proved to be a successful indicator of the note's illegality for the notes that we studied. Moreover, differences between the spectra of forged and genuine £20 notes were observed in the ν(OH) (ca. 3500 cm(-1)), ν(C-H) (ca. 2900 cm(-1)) and ν(C=O) (ca. 1750 cm(-1)) regions of the IR spectrum recorded for the polymer film covering the holographic strip. In cases where these simple tests fail, we have shown how an infrared microscope can be used to further differentiate genuine and forged banknotes by producing infrared maps of selected areas of the note contrasting inks with background paper. Copyright © 2013 Elsevier B.V. All rights reserved.

  6. Vibrational spectra (FT-IR, Raman and MI-IR) of α- and β-alanine

    NASA Astrophysics Data System (ADS)

    Rosado, Mário Túlio S.; Duarte, Maria Leonor R. S.; Fausto, Rui

    1997-06-01

    The vibrational spectra of α- and β-alaine molecules in both their zwitterionic and neutral forms are studied by FT-IR, Raman and MI-IR spectroscopy. Together with results from theoretical SCF-MO ab initio calculations, the spectroscopic data obtained under the various experimental conditions used in this study (crystalline phase; low temperature matrix isolated molecules) enable to undertake a detailed assignment of the vibrational spectra of the studied compounds.

  7. Combined characterization of bovine polyhemoglobin microcapsules by UV-Vis absorption spectroscopy and cyclic voltammetry.

    PubMed

    Knirsch, Marcos Camargo; Dell'Anno, Filippo; Salerno, Marco; Larosa, Claudio; Polakiewicz, Bronislaw; Eggenhöffner, Roberto; Converti, Attilio

    2017-03-01

    Polyhemoglobin produced from pure bovine hemoglobin by reaction with PEG bis(N-succynimidil succinate) as a cross-linking agent was encapsulated in gelatin and dehydrated by freeze-drying. Free carboxyhemoglobin and polyhemoglobin microcapsules were characterized by UV-Vis spectroscopy in the absorption range 450-650 nm and cyclic voltammetry in the voltage range from -0.8 to 0.6 mV to evaluate the ability to break the bond with carbon monoxide and to study the carrier's affinity for oxygen, respectively. SEM used to observe the shape of cross-linked gelatin-polyhemoglobin microparticles showed a regular distribution of globular shapes, with mean size of ~750 nm, which was ascribed to gelatin. Atomic absorption spectroscopy was also performed to detect iron presence in microparticles. Cyclic voltammetry using an Ag-AgCl electrode highlighted characteristic peaks at around -0.6 mV that were attributed to reversible oxygen bonding with iron in oxy-polyhemoglobin structure. These results suggest this technique as a powerful, direct and alternative method to evaluate the extent of hemoglobin oxygenation.

  8. Combining Raman and FT-IR spectroscopy with quantitative isotopic labeling for differentiation of E. coli cells at community and single cell levels.

    PubMed

    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.

  9. Analysis of tissue specific progenitor cell differentiation using FT-IR

    NASA Astrophysics Data System (ADS)

    Ishii, Katsunori; Kimura, Akinori; Kushibiki, Toshihiro; Awazu, Kunio

    2007-07-01

    Tissue specific progenitor cells and its differentiations have got a lot of attentions in regenerative medicine. The process of differentiations, the formation of tissues, has become better understood by the study using a lot of cell types progressively. These studies of cells and tissue dynamics at molecular levels are carried out through various approaches like histochemical methods, application of molecular biology and immunology. However, in case of using regenerative sources (cells, tissues and biomaterials etc.) clinically, they are measured and quality-controlled by non-contact and non-destructive methods from the view point of safety. Or the analysis with small quantities of materials could be possible if the quantities of materials are acceptable. A non-contact and non-destructive quality control method has been required. Recently, the use of Fourier Transform Infrared spectroscopy (FT-IR) has been used to monitor biochemical changes in cells, and has gained considerable importance. The changes in the cells and tissues, which are subtle and often not obvious in the histpathological studies, are shown to be well resolved using FT-IR. Moreover, although most techniques designed to detect one or a few changes, FT-IR is possible to identify the changes in the levels of various cellular biochemicals simultaneously under in vivo and in vitro conditions. The objective of this study is to establish the infrared spectroscopy of tissue specific progenitor cell differentiations as a quality control of cell sources for regenerative medicine. In the present study, as a basic study, we examine the adipose differentiation kinetics of preadipose cells (3T3-L1) and the osteoblast differentiation kinetics of mesenchymal stem cells (Kusa-A1) to analyze the infrared absorption spectra.

  10. Multiphoton-gated cycloreversion reaction of a fluorescent diarylethene derivative as revealed by transient absorption spectroscopy.

    PubMed

    Nagasaka, Tatsuhiro; Kunishi, Tomohiro; Sotome, Hikaru; Koga, Masafumi; Morimoto, Masakazu; Irie, Masahiro; Miyasaka, Hiroshi

    2018-06-07

    The one- and two-photon cycloreversion reactions of a fluorescent diarylethene derivative with oxidized benzothiophene moieties were investigated by means of ultrafast laser spectroscopy. Femtosecond transient absorption spectroscopy under the one-photon excitation condition revealed that the excited closed-ring isomer is simply deactivated into the initial ground state with a time constant of 2.6 ns without remarkable cycloreversion, the results of which are consistent with the very low cycloreversion reaction yield (<10-5) under steady-state light irradiation. On the other hand, an efficient cycloreversion reaction was observed under irradiation with a picosecond laser pulse at 532 nm. The excitation intensity dependence of the cycloreversion reaction indicates that a highly excited state attained by the stepwise two-photon absorption is responsible for the marked increase of the cycloreversion reaction, and the quantum yield at the highly excited state was estimated to be 0.018 from quantitative analysis, indicating that the reaction is enhanced by a factor of >1800.

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

    PubMed

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

    2016-08-03

    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.

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

    NASA Technical Reports Server (NTRS)

    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

  13. Direct absorption spectroscopy sensor for temperature and H2O concentration of flat flame burner

    NASA Astrophysics Data System (ADS)

    Duan, Jin-hu; Jin, Xing; Wang, Guang-yu; Qu, Dong-sheng

    2016-01-01

    A tunable diode laser absorption sensor, based on direct absorption spectroscopy and time division multiplexing scheme, was developed to measure H2O concentration and temperature of flat flame burner. At the height of 15mm from the furnace surface, temperature and concentration were measured at different equivalence ratios. Then the distance between the laser and the furnace surface was changed while the equivalence ratio was fixed at 1 and experiments were performed to measure temperature and H2O concentration at every height. At last flame temperatures and H2O concentrations were obtained by simulation and computational analysis and these combustion parameters were compared with the reference. The results showed that the experimental results were in accordance with the reference values. Temperature errors were less than 4% and H2O component concentration errors were less than 5%and both of them reached their maximum when the equivalent ratio was set at 1. The temperature and H2O concentration increased with the height from furnace surface to laser when it varied from 3mm to 9mm and it decreased when it varied from 9mm to 30mm and they reached their maximum at the height of 9mm. Keywords: tunable diode laser, direct absorption spectroscopy

  14. Detection of hydrogen peroxide based on long-path absorption spectroscopy using a CW EC-QCL

    NASA Astrophysics Data System (ADS)

    Sanchez, N. P.; Yu, Y.; Dong, L.; Griffin, R.; Tittel, F. K.

    2016-02-01

    A sensor system based on a CW EC-QCL (mode-hop-free range 1225-1285 cm-1) coupled with long-path absorption spectroscopy was developed for the monitoring of gas-phase hydrogen peroxide (H2O2) using an interference-free absorption line located at 1234.055 cm-1. Wavelength modulation spectroscopy (WMS) with second harmonic detection was implemented for data processing. Optimum levels of pressure and modulation amplitude of the sensor system led to a minimum detection limit (MDL) of 25 ppb using an integration time of 280 sec. The selected absorption line for H2O2, which exhibits no interference from H2O, makes this sensor system suitable for sensitive and selective monitoring of H2O2 levels in decontamination and sterilization processes based on Vapor Phase Hydrogen Peroxide (VPHP) units, in which a mixture of H2O and H2O2 is generated. Furthermore, continuous realtime monitoring of H2O2 concentrations in industrial facilities employing this species can be achieved with this sensing system in order to evaluate average permissible exposure levels (PELs) and potential exceedances of guidelines established by the US Occupational Safety and Health Administration for H2O2.

  15. Molecular Modeling of a Probe in 2D IR Spectroscopy

    NASA Astrophysics Data System (ADS)

    Cooper, Anthony; Larini, Luca

    Proteins must adopt a precise three dimensional structure in the folding process in order to perform its designated function. Although much has been learned about folding, there are still many details in structural dynamics that are difficult to characterize by existing experimental techniques. In order to overcome these challenges, novel infrared and fluorescent spectroscopic techniques have recently been employed to probe the molecular structure at the atomistic scale. These techniques rely on the spectroscopic properties of the nitrile group attached to a phenylalanine. In this study, we model this probe and we compute its properties in different solvents. This is done by performing Molecular Dynamics simulations with a PheCN solvated in water, urea and TMAO. We measure the decay rate of the vibrational stretching of the CN group in order to characterize the effects of different solvents on the local structure of the molecule. This data can be used to identify non-trivial conformational changes of the protein in the folding process. Preliminary results show agreement with current experimental data on 2D IR spectroscopy.

  16. Characterization of dissolved organic matter in Dongjianghu Lake by UV-visible absorption spectroscopy with multivariate analysis.

    PubMed

    Zhu, Yanzhong; Song, Yonghui; Yu, Huibin; Liu, Ruixia; Liu, Lusan; Lv, Chunjian

    2017-08-08

    UV-visible absorption spectroscopy coupled with principal component analysis (PCA) and hierarchical cluster analysis (HCA) was applied to characterize spectroscopic components, detect latent factors, and investigate spatial variations of dissolved organic matter (DOM) in a large-scale lake. Twelve surface water samples were collected from Dongjianghu Lake in China. DOM contained lignin and quinine moieties, carboxylic acid, microbial products, and aromatic and alkyl groups, which in the northern part of the lake was largely different from the southern part. Fifteen spectroscopic indices were deduced from the absorption spectra to indicate molecular weight or humification degree of DOM. The northern part of the lake presented the smaller molecular weight or the lower humification degree of DOM than the southern part. E 2/4 , E 3/4 , E 2/3 , and S 2 were latent factors of characterizing the molecular weight of DOM, while E 2/5 , E 3/5 , E 2/6 , E 4/5 , E 3/6 , and A 2/1 were latent factors of evaluating the humification degree of DOM. The UV-visible absorption spectroscopy combined with PCA and HCA may not only characterize DOM fractions of lakes, but may be transferred to other types of waterscape.

  17. Differentiation between probiotic and wild-type Bacillus cereus isolates by antibiotic susceptibility test and Fourier transform infrared spectroscopy (FT-IR).

    PubMed

    Mietke, Henriette; Beer, W; Schleif, Julia; Schabert, G; Reissbrodt, R

    2010-05-30

    Animal feed often contains probiotic Bacillus strains used as feed additives. Spores of the non-pathogenic B. cereus var. toyoi (product name Toyocerin) are used. Distinguishing between toxic wild-type Bacillus cereus strains and this probiotic strain is essential for evaluating the quality and risk of feed. Bacillus cereus CIP 5832 (product name Paciflor was used as probiotic strain until 2001. The properties of the two probiotic strains are quite similar. Differentiating between probiotic strains and wild-type B. cereus strains is not easy. ss-lactam antibiotics such as penicillin and cefamandole exhibit an inhibition zone in the agar diffusion test of probiotic B. cereus strains which are not seen for wild-type strains. Therefore, performing the agar diffusion test first may make sense before FT-IR testing. When randomly checking these strains by Fourier transform infrared spectroscopy (FT-IR), the probiotic B. cereus strains were separated from wild-type B. cereus/B. thuringiensis/B. mycoides/B. weihenstephanensis strains by means of hierarchical cluster analysis. The discriminatory information was contained in the spectral windows 3000-2800 cm(-1) ("fatty acid region"), 1200-900 cm(-1) ("carbohydrate region") and 900-700 cm(-1) ("fingerprint region"). It is concluded that FT-IR spectroscopy can be used for the rapid quality control and risk analysis of animal feed containing probiotic B. cereus strains. (c) 2010 Elsevier B.V. All rights reserved.

  18. IR spectroscopy analysis of pancreatic lipase-related protein 2 interaction with phospholipids: 3. Monitoring DPPC lipolysis in mixed micelles.

    PubMed

    Mateos-Diaz, Eduardo; Sutto-Ortiz, Priscila; Sahaka, Moulay; Rodriguez, Jorge A; Carrière, Frédéric

    2018-03-01

    Usual methods for the continuous assay of lipolytic enzyme activities are mainly based on the titration of free fatty acids, surface pressure monitoring or spectrophotometry using substrates labeled with specific probes. These approaches only give a partial information on the chemistry of the lipolysis reaction and additional end-point analyses are often required to quantify both residual substrate and lipolysis products. We used transmission infrared (IR) spectroscopy to monitor simultaneously the hydrolysis of phospholipids by guinea pig pancreatic lipase-related protein 2 (GPLRP2) and the release of lipolysis products. The substrate (DPPC, 1,2-Dipalmitoyl phosphatidylcholine) was mixed with sodium taurodeoxycholate (NaTDC) to form mixed micelles in D 2 O buffer at pD 6 and 8. After hydrogen/deuterium exchange, DPPC hydrolysis by GPLRP2 (100nM) was monitored at 35°C in a liquid cell by recording IR spectra and time-course variations in the CO stretching region. These changes were correlated to variations in the concentrations of DPPC, lysophospholipids (lysoPC) and palmitic acid (Pam) using calibration curves established with these compounds individually mixed with NaTDC. We were thus able to quantify each compound and its time-course variations during the phospholipolysis reaction and to estimate the enzyme activity. To validate the IR analysis, variations in residual DPPC, lysoPC and Pam were also quantified by thin-layer chromatography coupled to densitometry and similar hydrolysis profiles were obtained using both methods. IR spectroscopy can therefore be used to monitor the enzymatic hydrolysis of phospholipids and obtain simultaneously chemical and physicochemical information on substrate and all reaction products (H-bonding, hydration, acyl chain mobility). Copyright © 2017 Elsevier B.V. All rights reserved.

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

    NASA Astrophysics Data System (ADS)

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

    2018-03-01

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

  20. Near- and Extended-Edge X-Ray-Absorption Fine-Structure Spectroscopy Using Ultrafast Coherent High-Order Harmonic Supercontinua

    NASA Astrophysics Data System (ADS)

    Popmintchev, Dimitar; Galloway, Benjamin R.; Chen, Ming-Chang; Dollar, Franklin; Mancuso, Christopher A.; Hankla, Amelia; Miaja-Avila, Luis; O'Neil, Galen; Shaw, Justin M.; Fan, Guangyu; Ališauskas, Skirmantas; Andriukaitis, Giedrius; Balčiunas, Tadas; Mücke, Oliver D.; Pugzlys, Audrius; Baltuška, Andrius; Kapteyn, Henry C.; Popmintchev, Tenio; Murnane, Margaret M.

    2018-03-01

    Recent advances in high-order harmonic generation have made it possible to use a tabletop-scale setup to produce spatially and temporally coherent beams of light with bandwidth spanning 12 octaves, from the ultraviolet up to x-ray photon energies >1.6 keV . Here we demonstrate the use of this light for x-ray-absorption spectroscopy at the K - and L -absorption edges of solids at photon energies near 1 keV. We also report x-ray-absorption spectroscopy in the water window spectral region (284-543 eV) using a high flux high-order harmonic generation x-ray supercontinuum with 109 photons/s in 1% bandwidth, 3 orders of magnitude larger than has previously been possible using tabletop sources. Since this x-ray radiation emerges as a single attosecond-to-femtosecond pulse with peak brightness exceeding 1026 photons/s /mrad2/mm2/1 % bandwidth, these novel coherent x-ray sources are ideal for probing the fastest molecular and materials processes on femtosecond-to-attosecond time scales and picometer length scales.

  1. Characterization of CuHal-intercalated carbon nanotubes with x-ray absorption spectroscopy combined with x-ray photoelectron and resonant photoemission spectroscopies

    NASA Astrophysics Data System (ADS)

    Brzhezinskaya, M.; Generalov, A.; Vinogdradov, A.; Eliseev, A.

    2013-04-01

    Encapsulated single-walled carbon nanotubes (SWCNTs) with inner channels filled by different compounds present the new class of composite materials. Such CNTs give opportunity to form 1D nanocrystals as well as quantum nanowires with new physical and chemical properties inside the tubes. The present study is aimed to characterize the possible chemical interaction between CuHal (Hal=I, Cl, Br) and SWCNTs in CuHal@SWCNTs and electronic structure of the latter using high-resolution near edge X-ray absorption fine structure (NEXAFS) spectroscopy combined with high-resolution X-ray photoelectron spectroscopy and resonant photoemission spectroscopy. The present study has shown that there is a chemical interaction between the filler and π-electron subsystem of CNTs which is accompanied by changes of the atomic and electronic structure of the filler during the encapsulating it inside CNTs.

  2. Mid-infrared multiheterodyne spectroscopy with phase-locked quantum cascade lasers

    NASA Astrophysics Data System (ADS)

    Westberg, J.; Sterczewski, L. A.; Wysocki, G.

    2017-04-01

    Fabry-Pérot (FP) quantum cascade lasers (QCLs) provide purely electronically controlled monolithic sources for broadband mid-infrared (mid-IR) multiheterodyne spectroscopy (MHS), which benefits from the large gain bandwidth of the QCLs without sacrificing the narrowband properties commonly associated with the single mode distributed feedback variant. We demonstrate a FP-QCL based multiheterodyne spectrometer with a short-term noise-equivalent absorption of ˜3 × 10-4/ √{ H z } , a mid-IR spectral coverage of 25 cm-1, and very short acquisition time (10 μs) capability. The broadband potential is demonstrated by measuring the absorption spectra of ammonia and isobutane under atmospheric pressure conditions. The stability of the system is enhanced by a two-stage active frequency inter-locking procedure, where the two QCLs are pre-locked with a slow feedback loop based on an analog frequency discriminator, followed by a high bandwidth optical phase-locked loop. The locking system provides a relative frequency stability in the sub kHz range over seconds of integration time. The strength of the technique lies in the ability to acquire spectral information from all optical modes simultaneously and individually, which bodes for a versatile and cost effective spectrometer for mid-IR chemical gas sensing.

  3. [Measurements of IR absorption across section and spectrum simulation of lewisite].

    PubMed

    Zhang, Yuan-peng; Wang, Hai-tao; Zhang, Lin; Yang, Liu; Guo, Xiao-di; Bai, Yun; Sun, Hao

    2015-02-01

    The vapor infrared transmission spectra of varied concentration of lewisite-1 were measured by a long-path FT-IR spectrometer, and its characteristic frequencies are 814, 930, 1563 cm(-1); their infrared absorption cross section (a) were determined using Beer-Lambert law. The corresponding sigma values are 3.89 +/- 0.01, 1.43 +/- 0.06, 4.47 +/- 0.05 ( X 10(-20) cm2 x molecule(-1)). Two little teeny peaks, 1158, 1288 cm(-1) were found in the measured spectra. Density Functional Theory (DFT) was applied to calculated the infrared spectra of lewisite-1, -2, -3 on a b3lyp/6-311+g(d, p) level by Gauss09 package. The vibration modes were assigned by Gaussview5. 08. The calculated spectra and experimental spectra are in good agreement with each other in 600-1600 cm(-1) range, for the Person's r is 0.9991. The calculated spectra also showed three characteristic frequencies (293, 360, 374 cm(-1)) related to As atom. 0.977 was a scaling factor we determined for lewisite-1 through least-square error and its performance to scale lewisite-1, -2, -3 was acceptable. The results of this work are useful for monitoring environmental atmospheric concentrations of lewisite.

  4. Two-dimensional correlation infrared spectroscopy applied to analyzing and identifying the extracts of Baeckea frutescens medicinal materials.

    PubMed

    Adib, Adiana Mohamed; Jamaludin, Fadzureena; Kiong, Ling Sui; Hashim, Nuziah; Abdullah, Zunoliza

    2014-08-05

    Baeckea frutescens or locally known as Cucur atap is used as antibacterial, antidysentery, antipyretic and diuretic agent. In Malaysia and Indonesia, they are used as an ingredient of the traditional medicine given to mothers during confinement. A three-steps infra-red (IR) macro-fingerprinting method combining conventional IR spectra, and the secondary derivative spectra with two dimensional infrared correlation spectroscopy (2D-IR) have been proved to be effective methods to examine a complicated mixture such as herbal medicines. This study investigated the feasibility of employing multi-steps IR spectroscopy in order to study the main constituents of B. frutescens and its different extracts (extracted by chloroform, ethyl acetate, methanol and aqueous in turn). The findings indicated that FT-IR and 2D-IR can provide many holistic variation rules of chemical constituents. The structural information of the samples indicated that B. frutescens and its extracts contain a large amount of flavonoids, since some characteristic absorption peaks of flavonoids, such as ∼1600cm(-1), ∼1500cm(-1), ∼1450cm(-1), and ∼1270cm(-1) can be observed. The macroscopical fingerprint characters of FT-IR and 2D-IR spectra can not only provide the information of main chemical constituents in medicinal materials and their different extracts, but also compare the components differences among the similar samples. In conclusion, the multi-steps IR macro-fingerprint method is rapid, effective, visual and accurate for pharmaceutical research. Copyright © 2014 Elsevier B.V. All rights reserved.

  5. The thermal decomposition of fine-grained micrometeorites, observations from mid-IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Suttle, Martin David; Genge, Matthew J.; Folco, Luigi; Russell, Sara S.

    2017-06-01

    We analysed 44 fine-grained and scoriaceous micrometeorites. A bulk mid-IR spectrum (8-13 μm) for each grain was collected and the entire micrometeorite population classified into 5 spectral groups, based on the positions of their absorption bands. Corresponding carbonaceous Raman spectra, textural observations from SEM-BSE and bulk geochemical data via EMPA were collected to aid in the interpretation of mid-IR spectra. The 5 spectral groups identified correspond to progressive thermal decomposition. Unheated hydrated chondritic matrix, composed predominantly of phyllosilicates, exhibit smooth, asymmetric spectra with a peak at ∼10 μm. Thermal decomposition of sheet silicates evolves through dehydration, dehydroxylation, annealing and finally by the onset of partial melting. Both CI-like and CM-like micrometeorites are shown to pass through the same decomposition stages and produce similar mid-IR spectra. Using known temperature thresholds for each decomposition stage it is possible to assign a peak temperature range to a given micrometeorite. Since the temperature thresholds for decomposition reactions are defined by the phyllosilicate species and the cation composition and that these variables are markedly different between CM and CI classes, atmospheric entry should bias the dust flux to favour the survival of CI-like grains, whilst preferentially melting most CM-like dust. However, this hypothesis is inconsistent with empirical observations and instead requires that the source ratio of CI:CM dust is heavily skewed in favour of CM material. In addition, a small population of anomalous grains are identified whose carbonaceous and petrographic characteristics suggest in-space heating and dehydroxylation have occurred. These grains may therefore represent regolith micrometeorites derived from the surface of C-type asteroids. Since the spectroscopic signatures of dehydroxylates are distinctive, i.e. characterised by a reflectance peak at 9.0-9.5 μm, and since

  6. 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

    ERIC Educational Resources Information Center

    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…

  7. The nature of hydrogen-bonding interactions in nonsteroidal anti-inflammatory drugs revealed by polarized IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Hachuła, Barbara

    2018-01-01

    The influence of hydrogen-bonding interactions in the solid phase on the IR spectroscopic pattern of the νOsbnd H band of nonsteroidal anti-inflammatory drugs (NSAIDs) was studied experimentally by IR spectroscopy with the use of polarized light at two temperatures (293 K and 77 K) and in isotopic dilution. The neat and deuterated crystals of (S)-naproxen ((S)-NPX), (R)-flurbiprofen ((R)-FBP), (RS)-flurbiprofen ((RS)-FBP) and (RS)-ketoprofen ((RS)-KTP) were obtained by melt crystallization between the two squeezed CaF2 plates. The vibrational spectra of selected α-aryl propionic acid derivatives (2APAs) reflected the characteristics of their hydrogen-bond networks, i.e., 2APAs were characterized by the chain ((S)-NPX, (R)-FBP) and by dimeric ((RS)-FBP, (RS)-KTP) arrangement of hydrogen bonds in the crystal lattice. Spectroscopic results showed that the interchain (through-space) exciton coupling, between two laterally-spaced hydrogen bonds, dominates in the crystals of four NSAIDs. The same exciton coupled hydrogen bonds were also responsible for the H/D isotopic recognition mechanism in the crystalline spectra of deuterated 2APAs. The presented spectral results may help to predict the hydrogen bond motifs in the crystalline NSAIDs, which structures are not yet known, based on their IR spectra of hydrogen bond in the crystals.

  8. Ultrafast structural molecular dynamics investigated with 2D infrared spectroscopy methods.

    PubMed

    Kraack, Jan Philip

    2017-10-25

    Ultrafast, multi-dimensional infrared (IR) spectroscopy has been advanced in recent years to a versatile analytical tool with a broad range of applications to elucidate molecular structure on ultrafast timescales, and it can be used for samples in a many different environments. Following a short and general introduction on the benefits of 2D IR spectroscopy, the first part of this chapter contains a brief discussion on basic descriptions and conceptual considerations of 2D IR spectroscopy. Outstanding classical applications of 2D IR are used afterwards to highlight the strengths and basic applicability of the method. This includes the identification of vibrational coupling in molecules, characterization of spectral diffusion dynamics, chemical exchange of chemical bond formation and breaking, as well as dynamics of intra- and intermolecular energy transfer for molecules in bulk solution and thin films. In the second part, several important, recently developed variants and new applications of 2D IR spectroscopy are introduced. These methods focus on (i) applications to molecules under two- and three-dimensional confinement, (ii) the combination of 2D IR with electrochemistry, (iii) ultrafast 2D IR in conjunction with diffraction-limited microscopy, (iv) several variants of non-equilibrium 2D IR spectroscopy such as transient 2D IR and 3D IR, and (v) extensions of the pump and probe spectral regions for multi-dimensional vibrational spectroscopy towards mixed vibrational-electronic spectroscopies. In light of these examples, the important open scientific and conceptual questions with regard to intra- and intermolecular dynamics are highlighted. Such questions can be tackled with the existing arsenal of experimental variants of 2D IR spectroscopy to promote the understanding of fundamentally new aspects in chemistry, biology and materials science. The final part of the chapter introduces several concepts of currently performed technical developments, which aim at

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

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

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

  10. [Study of cubic boron nitride crystal UV absorption spectroscopy].

    PubMed

    Liu, Hai-Bo; Jia, Gang; Chen, Gang; Meng, Qing-Ju; Zhang, Tie-Chen

    2008-07-01

    UV absorption spectroscopy of artificial cubic boron nitride (cBN) single crystal flake, synthesized under high-temperature and high-pressure, was studied in the present paper. UV WINLAB spectrometer was used in the experiments, and MOLECULAR SPECTROSCOPY software was used for data analysis. The UV-cBN limit of 198 nm was showed in this test by a special fixture quartz sample. We calculated the energy gap by virtue of the formula: lambda0 = 1.24/E(g) (microm). The energy gap is 6. 26 eV. There are many viewpoints about the gap of cBN. By using the first-principles theory to calculate energy band structure and density of electronic states of cBN, an indirect transition due to electronics in valence band jumping into conduction band by absorbing photon can be confirmed. That leads to UV absorption. The method of calculation was based on the quantum mechanics of CASTEP in the commercial software package of Cerius2 in the Co. Accerlrys in the United States. The theory of CASTEP is based on local density approximation or gradient corrected LDA. The crystal parameter of cBN was input to the quantum mechanics of CASTEP in order to construct the crystal parameter model of cBN. We calculated the energy gap of cBN by the method of gradient corrected LDA. The method underestimates the value of nonconductor by about 1 to 2 eV. We gaot some opinions as follows: cBN is indirect band semiconductor. The energy gap is 4.76 eV, less than our experiment. The reason may be defect that we ignored in calculating process. It was reported that the results by first principles method of calculation of the band generally was less than the experimental results. This paper shows good UV characteristics of cBN because of the good agreement of experimental results with the cBN band width. That is a kind of development prospect of UV photo-electronic devices and high-temperature semiconductor devices.

  11. Diffuse-light absorption spectroscopy by fiber optics for detecting and quantifying the adulteration of extra virgin olive oil

    NASA Astrophysics Data System (ADS)

    Mignani, A. G.; Ciaccheri, L.; Ottevaere, H.; Thienpont, H.; Conte, L.; Marega, M.; Cichelli, A.; Attilio, C.; Cimato, A.

    2010-09-01

    A fiber optic setup for diffuse-light absorption spectroscopy in the wide 400-1700 nm spectral range is experimented for detecting and quantifying the adulteration of extra virgin olive oil caused by lower-grade olive oils. Absorption measurements provide spectral fingerprints of authentic and adulterated oils. A multivariate processing of spectroscopic data is applied for discriminating the type of adulterant and for predicting its fraction.

  12. Optical analysis of trapped Gas—Gas in Scattering Media Absorption Spectroscopy

    NASA Astrophysics Data System (ADS)

    Svanberg, S.

    2010-01-01

    An overview of the new field of Gas in Scattering Media Absorption Spectroscopy (GASMAS) is presented. The technique investigates sharp gas spectral signatures, typically 10000 times sharper than those of the host material, in which the gas is trapped in pores or cavities. The presence of pores causes strong multiple scattering. GASMAS combines narrow-band diode-laser spectroscopy, developed for atmospheric gas monitoring, with diffuse media optical propagation, well-known from biomedical optics. Several applications in materials science, food packaging, pharmaceutics and medicine have been demonstrated. So far molecular oxygen and water vapour have been studied around 760 and 935 nm, respectively. Liquid water, an important constituent in many natural materials, such as tissue, has a low absorption at such wavelengths, and this is also true for haemoglobin, making propagation possible in many natural materials. Polystyrene foam, wood, fruits, food-stuffs, pharmaceutical tablets, and human sinus cavities (frontal, maxillary and mastoideal) have been studied, demonstrating new possibilities for characterization and diagnostics. Transport of gas in porous media (diffusion) can be studied by first subjecting the material to, e.g., pure nitrogen, and then observing the rate at which normal, oxygen-containing air, reinvades the material. The conductance of the passages connecting a sinus with the nasal cavity can be objectively assessed by observing the oxygen gas dynamics when flushing the nose with nitrogen. Drying of materials, when liquid water is replaced by air and water vapour, is another example of dynamic processes which can be studied. The technique has also been extended to remote-sensing applications (LIDAR-GASMAS or Multiple-Scattering LIDAR).

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

    NASA Astrophysics Data System (ADS)

    Fajardo, Mario; Neel, Christopher; Lacina, David

    2017-06-01

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

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

    PubMed

    Chen, Qingcai; Ikemori, Fumikazu; Mochida, Michihiro

    2016-10-18

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

  15. Microreactor Cells for High-Throughput X-ray Absorption Spectroscopy

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

    Beesley, Angela; Tsapatsaris, Nikolaos; Weiher, Norbert

    2007-01-19

    High-throughput experimentation has been applied to X-ray Absorption spectroscopy as a novel route for increasing research productivity in the catalysis community. Suitable instrumentation has been developed for the rapid determination of the local structure in the metal component of precursors for supported catalysts. An automated analytical workflow was implemented that is much faster than traditional individual spectrum analysis. It allows the generation of structural data in quasi-real time. We describe initial results obtained from the automated high throughput (HT) data reduction and analysis of a sample library implemented through the 96 well-plate industrial standard. The results show that a fullymore » automated HT-XAS technology based on existing industry standards is feasible and useful for the rapid elucidation of geometric and electronic structure of materials.« less

  16. La Saturated Absorption Spectroscopy for Applications in Quantum Information

    NASA Astrophysics Data System (ADS)

    Becker, Patrick; Donoghue, Liz; Dungan, Kristina; Liu, Jackie; Olmschenk, Steven

    2015-05-01

    Quantum information may revolutionize computation and communication by utilizing quantum systems based on matter quantum bits and entangled light. Ions are excellent candidates for quantum bits as they can be well-isolated from unwanted external influences by trapping and laser cooling. Doubly-ionized lanthanum in particular shows promise for use in quantum information as it has infrared transitions in the telecom band, with low attenuation in standard optical fiber, potentially allowing for long distance information transfer. However, the hyperfine splittings of the lowest energy levels, required for laser cooling, have not been measured. We present progress and recent results towards measuring the hyperfine splittings of these levels in lanthanum by saturated absorption spectroscopy with a hollow cathode lamp. This research is supported by the Army Research Office, Research Corporation for Science Advancement, and Denison University.

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

    NASA Astrophysics Data System (ADS)

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

    2015-09-01

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

  18. [Gas pipeline leak detection based on tunable diode laser absorption spectroscopy].

    PubMed

    Zhang, Qi-Xing; Wang, Jin-Jun; Liu, Bing-Hai; Cai, Ting-Li; Qiao, Li-Feng; Zhang, Yong-Ming

    2009-08-01

    The principle of tunable diode laser absorption spectroscopy and harmonic detection technique was introduced. An experimental device was developed by point sampling through small multi-reflection gas cell. A specific line near 1 653. 7 nm was targeted for methane measurement using a distributed feedback diode laser as tunable light source. The linearity between the intensity of second harmonic signal and the concentration of methane was determined. The background content of methane in air was measured. The results show that gas sensors using tunable diode lasers provide a high sensitivity and high selectivity method for city gas pipeline leak detection.

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

    PubMed

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

    2011-12-27

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

  20. Mid-IR Plasmonics, Cavity Coupled Excitations, and IR Spectra of Individual Airborne Particulate Matter

    NASA Astrophysics Data System (ADS)

    Luthra, Antriksh

    With the advances in plasmonics, new fields have evolved involving the mixing of light with various states like Surface Plasmons (SPs), Surface Phonons (SPh), molecular emitters or resonators, and wavelength scale cavities. This work concentrates on the interaction of infrared (IR) light with SPs, cavity modes, and molecular vibrations. In the first chapter, the field of Plasmonics is introduced from a classical and a quantum mechanical perspective and a comparison of both is presented. In Chapter 2, the interaction of cavity modes with vibrations is discussed. Briefly, when IR light is illuminated upon an etalon, its fringes disperse as function of angle. If there is a dielectric in a cavity having a vibrational transition in the fringe region, it leads to a strong interaction that gives rise to a Rabi splitting. Data was obtained from collaborators at the U.S. Naval Research Laboratory (NRL) and a derivation for the dispersion of etalon cavity modes was carried out to model the peak positions of the fringes. In Chapter 3, the excitation of Surface Plasmons Polaritons (SPPs) on metal bi-gratings is discussed. The resonance condition occurs when the momentum of the IR light parallel to the surface plus the grating vector match the momentum of the SPP. Experiments were performed in the GammaX space (ky=0) and the resonance peak positions were modeled with SPP momentum matching equations. In Chapter 4, the application of plasmonics in the mid-IR frequency range that overlaps with the frequencies of molecular vibrations is explored. The plasmonic mesh has interesting optical properties, it focuses more light in the holes and that leads to an enhancement of the IR spectra of a particle trapped in the mesh hole. In this work, plasmonic mesh is used to study airborne particles that are usually difficult to study using FTIR spectroscopy due to strong Mie scattering effect. Respiring dust particles of 4 microns size has significant negative health consequences. Different

  1. Mesoporous silica nanoparticle supported PdIr bimetal catalyst for selective hydrogenation, and the significant promotional effect of Ir

    NASA Astrophysics Data System (ADS)

    Yang, Hui; Huang, Chao; Yang, Fan; Yang, Xu; Du, Li; Liao, Shijun

    2015-12-01

    A mesoporous silica nanoparticle (MSN) supported bimetal catalyst, PdIr/MSN, was prepared by a facile impregnation and hydrogen reduction method. The strong promotional effect of Ir was observed and thoroughly investigated. At the optimal molar ratio of Ir to Pd (NIr/NPd = 0.1), the activity of PdIr0.1/MSN was up to eight times and 28 times higher than that of monometallic Pd/MSN and Ir/MSN, respectively. The catalysts were characterized comprehensively by X-ray diffraction, transmission electron microscopy, X-ray photoelectron spectroscopy, and hydrogen temperature programmed reduction, which revealed that the promotional effect of Ir may be due to the enhanced dispersion of active components on the MSN, and to the intensified Pd-Ir electronic interaction caused by the addition of Ir.

  2. Principles, performance, and applications of spectral reconstitution (SR) in quantitative analysis of oils by Fourier transform infrared spectroscopy (FT-IR).

    PubMed

    García-González, Diego L; Sedman, Jacqueline; van de Voort, Frederik R

    2013-04-01

    Spectral reconstitution (SR) is a dilution technique developed to facilitate the rapid, automated, and quantitative analysis of viscous oil samples by Fourier transform infrared spectroscopy (FT-IR). This technique involves determining the dilution factor through measurement of an absorption band of a suitable spectral marker added to the diluent, and then spectrally removing the diluent from the sample and multiplying the resulting spectrum to compensate for the effect of dilution on the band intensities. The facsimile spectrum of the neat oil thus obtained can then be qualitatively or quantitatively analyzed for the parameter(s) of interest. The quantitative performance of the SR technique was examined with two transition-metal carbonyl complexes as spectral markers, chromium hexacarbonyl and methylcyclopentadienyl manganese tricarbonyl. The estimation of the volume fraction (VF) of the diluent in a model system, consisting of canola oil diluted to various extents with odorless mineral spirits, served as the basis for assessment of these markers. The relationship between the VF estimates and the true volume fraction (VF(t)) was found to be strongly dependent on the dilution ratio and also depended, to a lesser extent, on the spectral resolution. These dependences are attributable to the effect of changes in matrix polarity on the bandwidth of the ν(CO) marker bands. Excellent VF(t) estimates were obtained by making a polarity correction devised with a variance-spectrum-delineated correction equation. In the absence of such a correction, SR was shown to introduce only a minor and constant bias, provided that polarity differences among all the diluted samples analyzed were minimal. This bias can be built into the calibration of a quantitative FT-IR analytical method by subjecting appropriate calibration standards to the same SR procedure as the samples to be analyzed. The primary purpose of the SR technique is to simplify preparation of diluted samples such that

  3. Fourier Transform Infrared Absorption Spectroscopy for Quantitative Analysis of Gas Mixtures at Low Temperatures for Homeland Security Applications.

    PubMed

    Meier, D C; Benkstein, K D; Hurst, W S; Chu, P M

    2017-05-01

    Performance standard specifications for point chemical vapor detectors are established in ASTM E 2885-13 and ASTM E 2933-13. The performance evaluation of the detectors requires the accurate delivery of known concentrations of the chemical target to the system under test. Referee methods enable the analyte test concentration and associated uncertainties in the analyte test concentration to be validated by independent analysis, which is especially important for reactive analytes. This work extends the capability of a previously demonstrated method for using Fourier transform infrared (FT-IR) absorption spectroscopy for quantitatively evaluating the composition of vapor streams containing hazardous materials at Acute Exposure Guideline Levels (AEGL) to include test conditions colder than laboratory ambient temperatures. The described method covers the use of primary reference spectra to establish analyte concentrations, the generation of secondary reference spectra suitable for measuring analyte concentrations under specified testing environments, and the use of additional reference spectra and spectral profile strategies to mitigate the uncertainties due to impurities and water condensation within the low-temperature (7 °C, -5 °C) test cell. Important benefits of this approach include verification of the test analyte concentration with characterized uncertainties by in situ measurements co-located with the detector under test, near-real-time feedback, and broad applicability to toxic industrial chemicals.

  4. Tumor diagnostics using fiber optical IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Winter, Harald; Bindig, Uwe; Waesche, Wolfgang; Liebold, K.; Roggan, Andre; Frege, P.; Gross, U. M.; Mueller, G.

    1999-04-01

    Aim of the project is the development of an in vivo endoscopic method to differentiate between cancerous from healthy tissue. The method is based on IR spectra in which each diseased state of the tissue has its own characteristic pattern as already shown in previous experiments. Two regions (1245 - 1195) cm-1 and (1045 - 995) cm-1 within the fingerprint (less than 1500 cm-1) region were selected for analysis. This paper will present the technical design of the laboratory set up and outcome of the development as well as the experiments. Two lead-salt diode lasers were used as excitation sources. The IR-radiation was transmitted via silverhalide fibers to the tissue to be investigated. On the detection side another IR fiber was used to transmit the signal to an MCT-detector (Mercury-Cadmium-Telluride). Measurement modes are Attenuated Total Reflectance (ATR) and diffuse Reflection/Remission. Spatial resolution was 100 X 100 micrometer2. The tissue used for these experiments was human colon carcinoma under humidity conditions. Samples were mapped using a stepper motor powered x/y/z-translation stage with a resolution of 1 micrometer. Results were compared with measurements carried out using a FTIR-interferometer and an FTIR-microscope in the region from 4000 - 900 cm-1. Soft- and Hardware control of the experiment is done using Labwindows/CVI (National Instruments, USA).

  5. Measurements of the rate constant of HOsub2 + NOsub2 + Nsub2 --> HOsub2NOsub2 + Nsub2 using near-infrared wavelength-modulation spectroscopy and UV-visible absorption spectroscopy

    NASA Technical Reports Server (NTRS)

    Christensen, L. E.; Okumura, M.; Sander, S. P.; Friedl, R. R.; Miller, C. E.; Sloan, J. J.

    2004-01-01

    Rate coefficients for the reaction HO(sub 2)+ NO(sub 2) + N(sub 2) --> HO(sub 2)NO(sub 2) + N(sub 2) (reaction 1) were measured using simultaneous near-IR and UV spectroscopy from 220 to 298 K and from 45 to 200 Torr.

  6. Applications of FT-IR spectrophotometry in cancer diagnostics.

    PubMed

    Bunaciu, Andrei A; Hoang, Vu Dang; Aboul-Enein, Hassan Y

    2015-01-01

    This review provides a brief background to the application of infrared spectroscopy, including Fourier transform-infrared spectroscopy, in biological fluids. It is not meant to be complete or exhaustive but to provide the reader with sufficient background for selected applications in cancer diagnostics. Fourier transform-infrared spectroscopy (FT-IR) is a fast and nondestructive analytical method. The infrared spectrum of a mixture serves as the basis to quantitate its constituents, and a number of common clinical chemistry tests have proven to be feasible using this approach. This review focuses on biomedical FT-IR applications, published in the period 2009-2013, used for early detection of cancer through qualitative and quantitative analysis.

  7. Infrared spectroscopy of wafer-scale graphene.

    PubMed

    Yan, Hugen; Xia, Fengnian; Zhu, Wenjuan; Freitag, Marcus; Dimitrakopoulos, Christos; Bol, Ageeth A; Tulevski, George; Avouris, Phaedon

    2011-12-27

    We report spectroscopy results from the mid- to far-infrared on wafer-scale graphene, grown either epitaxially on silicon carbide or by chemical vapor deposition. The free carrier absorption (Drude peak) is simultaneously obtained with the universal optical conductivity (due to interband transitions) and the wavelength at which Pauli blocking occurs due to band filling. From these, the graphene layer number, doping level, sheet resistivity, carrier mobility, and scattering rate can be inferred. The mid-IR absorption of epitaxial two-layer graphene shows a less pronounced peak at 0.37 ± 0.02 eV compared to that in exfoliated bilayer graphene. In heavily chemically doped single-layer graphene, a record high transmission reduction due to free carriers approaching 40% at 250 μm (40 cm(-1)) is measured in this atomically thin material, supporting the great potential of graphene in far-infrared and terahertz optoelectronics.

  8. Investigation of periodically driven systems by x-ray absorption spectroscopy using asynchronous data collection mode

    NASA Astrophysics Data System (ADS)

    Singh, H.; Donetsky, D.; Liu, J.; Attenkofer, K.; Cheng, B.; Trelewicz, J. R.; Lubomirsky, I.; Stavitski, E.; Frenkel, A. I.

    2018-04-01

    We report the development, testing, and demonstration of a setup for modulation excitation spectroscopy experiments at the Inner Shell Spectroscopy beamline of National Synchrotron Light Source - II. A computer algorithm and dedicated software were developed for asynchronous data processing and analysis. We demonstrate the reconstruction of X-ray absorption spectra for different time points within the modulation pulse using a model system. This setup and the software are intended for a broad range of functional materials which exhibit structural and/or electronic responses to the external stimulation, such as catalysts, energy and battery materials, and electromechanical devices.

  9. Measurement of He neutral temperature in detached plasmas using laser absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Aramaki, M.; Tsujihara, T.; Kajita, S.; Tanaka, H.; Ohno, N.

    2018-01-01

    The reduction of the heat load onto plasma-facing components by plasma detachment is an inevitable scheme in future nuclear fusion reactors. Since the control of the plasma and neutral temperatures is a key issue to the detached plasma generation, we have developed a laser absorption spectroscopy system for the metastable helium temperature measurements and used together with a previously developed laser Thomson scattering system for the electron temperature and density measurements. The thermal relaxation process between the neutral and the electron in the detached plasma generated in the linear plasma device, NAGDIS-II was studied. It is shown that the electron temperature gets close to the neutral temperature by increasing the electron density. On the other hand, the pressure dependence of electron and neutral temperatures shows the cooling effect by the neutrals. The possibility of the plasma fluctuation measurement using the fluctuation in the absorption signal is also shown.

  10. X-ray absorption spectroscopy study of Gd3+-loaded ultra-short carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Ma, Q.; Jebb, M.; Tweedle, M. F.; Wilson, L. J.

    2013-04-01

    We present an x-ray absorption spectroscopy study of the local structure around the Gd3+ion loaded in ultra short (20-100 nm) carbon nanotubes (GNTs). X-ray Gd L3 absorption near edge structure data shows that the 31.2-μM GNT suspension exhibits a clear characteristic of hydration at the [GdOn] cluster. Extended x-ray absorption fine structure data show that the Gd3+ ion is coordinated by about 9 oxygen ions and that this first coordination shell exhibits an asymmetry similar to that found in triclinic Gd-acetate or Gd[C2H3O2]3·4H2O or GdAc. After correction for the asymmetry using the cumulant of the third order, the Gd-O bond distance is found to be 2.345 Å, instead of 2.406 Å for a symmetrical (or Gaussian) distribution. It is shorter than that in the Gd-containing MRI contrast agents currently in clinical uses. This may account in part for high proton relaxivity observed for the GNT suspension.

  11. Conformational equilibrium of phenylacetic acid and its halogenated analogues through theoretical studies, NMR and IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Levandowski, Mariana N.; Rozada, Thiago C.; Melo, Ulisses Z.; Basso, Ernani A.; Fiorin, Barbara C.

    2017-03-01

    This paper presents a study on the conformational preferences of phenylacetic acid (PA) and its halogenated analogues (FPA, CPA, BPA). To clarify the effects that rule these molecules' behaviour, theoretical calculations were used, for both the isolated phase and solution, combined with nuclear magnetic resonance (NMR) and infrared (IR) spectroscopy. Most conformations of phenylacetic acid and its halogenated derivatives are stabilized through the hyperconjugative effect, which rules the conformational preference. NMR analyses showed that even with the variation in medium polarity, there was no significant change in the conformation population. Infrared spectroscopy showed similar results for all compounds under study. In most spectra, two bands were found through the carbonyl deconvolution, which is in accordance with the theoretical data. It was possible to prove that variation in the nature of the substituent in the ortho position had no significant influence on the conformational equilibrium.

  12. High Sensitivity Absorption Spectroscopy on Ti II VUV Resonance Lines of Astrophysical Interest

    NASA Astrophysics Data System (ADS)

    Wiese, Lm; Fedchak, Ja; Lawler, Je

    2000-06-01

    The neutral hydrogen regions of the Interstellar Medium (ISM) of our Galaxy and distant galaxies produce simple absorption spectra because most metals are singly ionized and in their ground fine structure level. Elemental abundance measurements and other studies of the ISM rely on accurate atomic oscillator strengths (f-values) for a few key lines in the second spectra of Ti and other metals. The Ti II VUV resonance lines at 1910.6 and 1910.9 Åare important in absorption line systems in which quasars provide the continuum and the ISM of intervening galaxies is observed. Some of these absorption line systems are redshifted to the visible and observed with ground based telescopes. We report the first laboratory measurement of these Ti II VUV resonance lines. Using High Sensitivity Absorption Spectroscopy, we determined f-values for the 1910 Ålines relative to well-known Ti II resonance lines at 3067 and 3384 ÅContinuum radiation from an Aladdin Storage Ring bending magnet at the Synchrotron Radiation Center (SRC) is passed through a discharge plasma containing Ti^+. The transmitted light is analyzed by our 3m vacuum echelle spectrometer equipped with VUV sensitive CCD array. The resolving power of our spectrometer/detector array is 300,000. F-values are determined to within 10%.

  13. Elucidating ultrafast electron dynamics at surfaces using extreme ultraviolet (XUV) reflection-absorption spectroscopy.

    PubMed

    Biswas, Somnath; Husek, Jakub; Baker, L Robert

    2018-04-24

    Here we review the recent development of extreme ultraviolet reflection-absorption (XUV-RA) spectroscopy. This method combines the benefits of X-ray absorption spectroscopy, such as element, oxidation, and spin state specificity, with surface sensitivity and ultrafast time resolution, having a probe depth of only a few nm and an instrument response less than 100 fs. Using this technique we investigated the ultrafast electron dynamics at a hematite (α-Fe2O3) surface. Surface electron trapping and small polaron formation both occur in 660 fs following photoexcitation. These kinetics are independent of surface morphology indicating that electron trapping is not mediated by defects. Instead, small polaron formation is proposed as the likely driving force for surface electron trapping. We also show that in Fe2O3, Co3O4, and NiO, band gap excitation promotes electron transfer from O 2p valence band states to metal 3d conduction band states. In addition to detecting the photoexcited electron at the metal M2,3-edge, the valence band hole is directly observed as transient signal at the O L1-edge. The size of the resulting charge transfer exciton is on the order of a single metal-oxygen bond length. Spectral shifts at the O L1-edge correlate with metal-oxygen bond covalency, confirming the relationship between valence band hybridization and the overpotential for water oxidation. These examples demonstrate the unique ability to measure ultrafast electron dynamics with element and chemical state resolution using XUV-RA spectroscopy. Accordingly, this method is poised to play an important role to reveal chemical details of previously unseen surface electron dynamics.

  14. Laser-based absorption spectroscopy as a technique for rapid in-line analysis of respired gas concentrations of O2 and CO2

    PubMed Central

    Cummings, Beth; Hamilton, Michelle L.; Ciaffoni, Luca; Pragnell, Timothy R.; Peverall, Rob; Ritchie, Grant A. D.; Hancock, Gus

    2011-01-01

    The use of sidestream analyzers for respired gas analysis is almost universal. However, they are not ideal for measurements of respiratory gas exchange because the analyses are both temporally dissociated from measurements of respiratory flow and also not generally conducted under the same physical conditions. This study explores the possibility of constructing an all optical, fast response, in-line breath analyzer for oxygen and carbon dioxide. Using direct absorption spectroscopy with a diode laser operating at a wavelength near 2 μm, measurements of expired carbon dioxide concentrations were obtained with an absolute limit of detection of 0.04% at a time resolution of 10 ms. Simultaneously, cavity enhanced absorption spectroscopy at a wavelength near 760 nm was employed to obtain measurements of expired oxygen concentrations with an absolute limit of detection of 0.26% at a time resolution of 10 ms. We conclude that laser-based absorption spectroscopy is a promising technology for in-line analysis of respired carbon dioxide and oxygen concentrations. PMID:21512147

  15. Laser-based absorption spectroscopy as a technique for rapid in-line analysis of respired gas concentrations of O2 and CO2.

    PubMed

    Cummings, Beth; Hamilton, Michelle L; Ciaffoni, Luca; Pragnell, Timothy R; Peverall, Rob; Ritchie, Grant A D; Hancock, Gus; Robbins, Peter A

    2011-07-01

    The use of sidestream analyzers for respired gas analysis is almost universal. However, they are not ideal for measurements of respiratory gas exchange because the analyses are both temporally dissociated from measurements of respiratory flow and also not generally conducted under the same physical conditions. This study explores the possibility of constructing an all optical, fast response, in-line breath analyzer for oxygen and carbon dioxide. Using direct absorption spectroscopy with a diode laser operating at a wavelength near 2 μm, measurements of expired carbon dioxide concentrations were obtained with an absolute limit of detection of 0.04% at a time resolution of 10 ms. Simultaneously, cavity enhanced absorption spectroscopy at a wavelength near 760 nm was employed to obtain measurements of expired oxygen concentrations with an absolute limit of detection of 0.26% at a time resolution of 10 ms. We conclude that laser-based absorption spectroscopy is a promising technology for in-line analysis of respired carbon dioxide and oxygen concentrations.

  16. Direct Observation of Pressure-Driven Valence Electron Transfer in Ba 3 BiRu 2 O 9 , Ba 3 BiIr 2 O 9 , and Ba 4 BiIr 3 O 12

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

    Blanchard, Peter E. R.; Chapman, Karena W.; Heald, Steve M.

    The hexagonal perovskites Ba3BiIr2O9, Ba3BiRu2O9 and Ba4BiIr3O12 all undergo pressure-induced 1% volume collapses above 5 GPa. These first-order transitions have been ascribed to internal transfer of valence electrons between bismuth and iridium/ruthenium, which is driven by external applied pressure because the reduction in volume achieved by emptying the 6s shell of bismuth upon oxidation to Bi5+ is greater in magnitude than the increase in volume by reducing iridium or ruthenium. Here, we report direct observation of these valence transfers for the first time, using high-pressure X-ray absorption near-edge spectroscopy (XANES) measurements. Our data also support the highly unusual “4+” nominalmore » oxidation state of bismuth in these compounds, although the possibility of local disproportionation into Bi3+/Bi5+ cannot be definitively ruled out. Ab initio calculations reproduce the transition, support its interpretation as a valence electron transfer from Bi to Ir/Ru, and suggest that the high-pressure phase may show metallic behavior (in contrast to the insulating ambient-pressure phase).« less

  17. Ternary electrocatalysts for oxidizing ethanol to carbon dioxide: making ir capable of splitting C-C bond.

    PubMed

    Li, Meng; Cullen, David A; Sasaki, Kotaro; Marinkovic, Nebojsa S; More, Karren; Adzic, Radoslav R

    2013-01-09

    Splitting the C-C bond is the main obstacle to electrooxidation of ethanol (EOR) to CO(2). We recently demonstrated that the ternary PtRhSnO(2) electrocatalyst can accomplish that reaction at room temperature with Rh having a unique capability to split the C-C bond. In this article, we report the finding that Ir can be induced to split the C-C bond as a component of the ternary catalyst. We characterized and compared the properties of several carbon-supported nanoparticle (NP) electrocatalysts comprising a SnO(2) NP core decorated with multimetallic nanoislands (MM' = PtIr, PtRh, IrRh, PtIrRh) prepared using a seeded growth approach. An array of characterization techniques were employed to establish the composition and architecture of the synthesized MM'/SnO(2) NPs, while electrochemical and in situ infrared reflection absorption spectroscopy studies elucidated trends in activity and the nature of the reaction intermediates and products. Both EOR reactivity and selectivity toward CO(2) formation of several of these MM'/SnO(2)/C electrocatalysts are significantly higher compared to conventional Pt/C and Pt/SnO(2)/C catalysts. We demonstrate that the PtIr/SnO(2)/C catalyst with high Ir content shows outstanding catalytic properties with the most negative EOR onset potential and reasonably good selectivity toward ethanol complete oxidation to CO(2).

  18. Gas trace detection with cavity enhanced absorption spectroscopy: a review of its process in the field

    NASA Astrophysics Data System (ADS)

    Liu, Siqi; Luo, Zhifu; Tan, Zhongqi; Long, Xingwu

    2016-11-01

    Cavity-enhanced absorption spectroscopy (CEAS) is a technology in which the intracavity absorption is deduced from the intensity of light transmitted by the high finesse optical cavity. Then the samples' parameters, such as their species, concentration and absorption cross section, would be detection. It was first proposed and demonstrated by Engeln R. [1] and O'Keefe[2] in 1998. This technology has extraordinary detection sensitivity, high resolution and good practicability, so it is used in many fields , such as clinical medicine, gas detection and basic physics research. In this paper, we focus on the use of gas trace detection, including the advance of CEAS over the past twenty years, the newest research progresses, and the prediction of this technology's development direction in the future.

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

    NASA Astrophysics Data System (ADS)

    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.

  20. Study of the laser-induced decomposition of energetic materials at static high-pressure by time-resolved absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Hebert, Philippe; Saint-Amans, Charles

    2013-06-01

    A detailed description of the reaction rates and mechanisms occurring in shock-induced decomposition of condensed explosives is very important to improve the predictive capabilities of shock-to-detonation transition models. However, direct measurements of such experimental data are difficult to perform during detonation experiments. By coupling pulsed laser ignition of an explosive in a diamond anvil cell (DAC) with time-resolved streak camera recording of transmitted light, it is possible to make direct observations of deflagration phenomena at detonation pressure. We have developed an experimental set-up that allows combustion front propagation rates and time-resolved absorption spectroscopy measurements. The decomposition reactions are initiated using a nanosecond YAG laser and their kinetics is followed by time-resolved absorption spectroscopy. The results obtained for two explosives, nitromethane (NM) and HMX are presented in this paper. For NM, a change in reactivity is clearly seen around 25 GPa. Below this pressure, the reaction products are essentially carbon residues whereas at higher pressure, a transient absorption feature is first observed and is followed by the formation of a white amorphous product. For HMX, the evolution of the absorption as a function of time indicates a multi-step reaction mechanism which is found to depend on both the initial pressure and the laser fluence.

  1. Research on atmospheric CO2 remote sensing with open-path tunable diode laser absorption spectroscopy and comparison methods

    NASA Astrophysics Data System (ADS)

    Xin, Fengxin; Guo, Jinjia; Sun, Jiayun; Li, Jie; Zhao, Chaofang; Liu, Zhishen

    2017-06-01

    An open-path atmospheric CO2 measurement system was built based on tunable diode laser absorption spectroscopy (TDLAS). The CO2 absorption line near 2 μm was selected, measuring the atmospheric CO2 with direct absorption spectroscopy and carrying on the comparative experiment with multipoint measuring instruments of the open-path. The detection limit of the TDLAS system is 1.94×10-6. The calibration experiment of three AZ-7752 handheld CO2 measuring instruments was carried out with the Los Gatos Research gas analyzer. The consistency of the results was good, and the handheld instrument could be used in the TDLAS system after numerical calibration. With the contrast of three AZ-7752 and their averages, the correlation coefficients are 0.8828, 0.9004, 0.9079, and 0.9393 respectively, which shows that the open-path TDLAS has the best correlation with the average of three AZ-7752 and measures the concentration of atmospheric CO2 accurately. Multipoint measurement provides a convenient comparative method for open-path TDLAS.

  2. Reflectance-mode interferometric near-infrared spectroscopy quantifies brain absorption, scattering, and blood flow index in vivo.

    PubMed

    Borycki, Dawid; Kholiqov, Oybek; Srinivasan, Vivek J

    2017-02-01

    Interferometric near-infrared spectroscopy (iNIRS) is a new technique that measures time-of-flight- (TOF-) resolved autocorrelations in turbid media, enabling simultaneous estimation of optical and dynamical properties. Here, we demonstrate reflectance-mode iNIRS for noninvasive monitoring of a mouse brain in vivo. A method for more precise quantification with less static interference from superficial layers, based on separating static and dynamic components of the optical field autocorrelation, is presented. Absolute values of absorption, reduced scattering, and blood flow index (BFI) are measured, and changes in BFI and absorption are monitored during a hypercapnic challenge. Absorption changes from TOF-resolved iNIRS agree with absorption changes from continuous wave NIRS analysis, based on TOF-integrated light intensity changes, an effective path length, and the modified Beer-Lambert Law. Thus, iNIRS is a promising approach for quantitative and noninvasive monitoring of perfusion and optical properties in vivo.

  3. Local Structure Determination of Carbon/Nickel Ferrite Composite Nanofibers Probed by X-ray Absorption Spectroscopy.

    PubMed

    Nilmoung, Sukunya; Kidkhunthod, Pinit; Maensiri, Santi

    2015-11-01

    Carbon/NiFe2O4 composite nanofibers have been successfully prepared by electrospinning method using a various concentration solution of Ni and Fe nitrates dispersed into polyacrylonitride (PAN) solution in N,N' dimethylformamide. The phase and mophology of PAN/NiFe2O4 composite samples were characterized and investigated by X-ray diffraction and scanning electron microscopy. The magnetic properties of the prepared samples were measured at ambient temperature by a vibrating sample magnetometer. It is found that all composite samples exhibit ferromagnetism. This could be local-structurally explained by the existed oxidation states of Ni2+ and Fe3+ in the samples. Moreover, local environments around Ni and Fe ions could be revealed by X-ray absorption spectroscopy (XAS) measurement including X-ray absorption near edge structure (XANES) and Extended X-ray absorption fine structure (EXAFS).

  4. Light-induced radical formation and isomerization of an aromatic thiol in solution followed by time-resolved x-ray absorption spectroscopy at the sulfur K-edge

    DOE PAGES

    Ochmann, Miguel; von Ahnen, Inga; Cordones, Amy A.; ...

    2017-02-20

    Here, we applied time-resolved sulfur-1s absorption spectroscopy to a model aromatic thiol system as a promising method for tracking chemical reactions in solution. Sulfur-1s absorption spectroscopy allows tracking multiple sulfur species with a time resolution of ~70 ps at synchrotron radiation facilities. Experimental transient spectra combined with high-level electronic structure theory allow identification of a radical and two thione isomers, which are generated upon illumination with 267 nm radiation. Moreover, the regioselectivity of the thione isomerization is explained by the resulting radical frontier orbitals. This work demonstrates the usefulness and potential of time-resolved sulfur-1s absorption spectroscopy for tracking multiple chemicalmore » reaction pathways and transient products of sulfur-containing molecules in solution.« less

  5. Light-induced radical formation and isomerization of an aromatic thiol in solution followed by time-resolved x-ray absorption spectroscopy at the sulfur K-edge

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

    Ochmann, Miguel; von Ahnen, Inga; Cordones, Amy A.

    Here, we applied time-resolved sulfur-1s absorption spectroscopy to a model aromatic thiol system as a promising method for tracking chemical reactions in solution. Sulfur-1s absorption spectroscopy allows tracking multiple sulfur species with a time resolution of ~70 ps at synchrotron radiation facilities. Experimental transient spectra combined with high-level electronic structure theory allow identification of a radical and two thione isomers, which are generated upon illumination with 267 nm radiation. Moreover, the regioselectivity of the thione isomerization is explained by the resulting radical frontier orbitals. This work demonstrates the usefulness and potential of time-resolved sulfur-1s absorption spectroscopy for tracking multiple chemicalmore » reaction pathways and transient products of sulfur-containing molecules in solution.« less

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

    NASA Astrophysics Data System (ADS)

    Brittelle, Mack S.

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

  7. Hyperspectral tomography based on multi-mode absorption spectroscopy (MUMAS)

    NASA Astrophysics Data System (ADS)

    Dai, Jinghang; O'Hagan, Seamus; Liu, Hecong; Cai, Weiwei; Ewart, Paul

    2017-10-01

    This paper demonstrates a hyperspectral tomographic technique that can recover the temperature and concentration field of gas flows based on multi-mode absorption spectroscopy (MUMAS). This method relies on the recently proposed concept of nonlinear tomography, which can take full advantage of the nonlinear dependency of MUMAS signals on temperature and enables 2D spatial resolution of MUMAS which is naturally a line-of-sight technique. The principles of MUMAS and nonlinear tomography, as well as the mathematical formulation of the inversion problem, are introduced. Proof-of-concept numerical demonstrations are presented using representative flame phantoms and assuming typical laser parameters. The results show that faithful reconstruction of temperature distribution is achievable when a signal-to-noise ratio of 20 is assumed. This method can potentially be extended to simultaneously reconstructing distributions of temperature and the concentration of multiple flame species.

  8. Understanding the sensitivity of cavity-enhanced absorption spectroscopy: pathlength enhancement versus noise suppression

    NASA Astrophysics Data System (ADS)

    Ouyang, B.; Jones, R. L.

    2012-12-01

    Cavity-enhanced absorption spectroscopy is now widely used as an ultrasensitive technique in observing weak spectroscopic absorptions. Photons inside the cavity are reflected back and forth between the mirrors with reflectivities R close to one and thus (on average) exploit an absorption pathlength L that is 1/(1 - R) longer than a single pass measurement. As suggested by the Beer-Lambert law, this increase in L results in enhanced absorbance A (given by αL with α being the absorption coefficient) which in turn favours the detection of weak absorptions. At the same time, however, only (1 - R) of the incident light can enter the cavity [assuming that mirror transmission T is equal to (1 - R)], so that the reduction in transmitted light intensity Δ I caused by molecular absorption equates to that would be obtained if in fact no cavity were present. The enhancement in A = Δ I/ I, where I is the total transmitted light intensity, achievable from CEAS therefore comes not from an increase in Δ I, but a sharp decrease in I. In this paper, we calculate the magnitudes of these two terms before and after a cavity is introduced, and aim at interpreting the sensitivity improvement offered by cavity-enhanced absorption spectroscopy from this observable-oriented (i.e. Δ I and I) perspective. It is first shown that photon energy stored in the cavity is at best as intense as the input light source, implying that any absorbing sample within the cavity is exposed to the same or even lower light intensity after the cavity is formed. As a consequence, the intensity of the light absorbed or scattered by the sample, which corresponds to the Δ I term aforementioned, is never greater than would be the case in a single pass measurement. It is then shown that while this "numerator" term is not improved, the "denominator" term, I, is reduced considerably; therefore, the increase in contrast ratio Δ I/ I is solely contributed by the attenuation of transmitted background light I and is

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

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

    Chai, Feng; Chen, YiPing, E-mail: ypchen007@sina.com; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002

    2013-06-01

    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 atomsmore » 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.« less

  10. Tunable Diode Laser Atomic Absorption Spectroscopy for Detection of Potassium under Optically Thick Conditions.

    PubMed

    Qu, Zhechao; Steinvall, Erik; Ghorbani, Ramin; Schmidt, Florian M

    2016-04-05

    Potassium (K) is an important element related to ash and fine-particle formation in biomass combustion processes. In situ measurements of gaseous atomic potassium, K(g), using robust optical absorption techniques can provide valuable insight into the K chemistry. However, for typical parts per billion K(g) concentrations in biomass flames and reactor gases, the product of atomic line strength and absorption path length can give rise to such high absorbance that the sample becomes opaque around the transition line center. We present a tunable diode laser atomic absorption spectroscopy (TDLAAS) methodology that enables accurate, calibration-free species quantification even under optically thick conditions, given that Beer-Lambert's law is valid. Analyte concentration and collisional line shape broadening are simultaneously determined by a least-squares fit of simulated to measured absorption profiles. Method validation measurements of K(g) concentrations in saturated potassium hydroxide vapor in the temperature range 950-1200 K showed excellent agreement with equilibrium calculations, and a dynamic range from 40 pptv cm to 40 ppmv cm. The applicability of the compact TDLAAS sensor is demonstrated by real-time detection of K(g) concentrations close to biomass pellets during atmospheric combustion in a laboratory reactor.

  11. FAR-INFRARED SPECTROSCOPY OF CATIONIC POLYCYCLIC AROMATIC HYDROCARBONS: ZERO KINETIC ENERGY PHOTOELECTRON SPECTROSCOPY OF PENTACENE VAPORIZED FROM LASER DESORPTION

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

    Zhang Jie; Han Fangyuan; Pei Linsen

    2010-05-20

    The distinctive set of infrared (IR) emission bands at 3.3, 6.2, 7.7, 8.6, and 11.3 {mu}m are ubiquitously seen in a wide variety of astrophysical environments. They are generally attributed to polycyclic aromatic hydrocarbon (PAH) molecules. However, not a single PAH species has yet been identified in space, as the mid-IR vibrational bands are mostly representative of functional groups and thus do not allow one to fingerprint individual PAH molecules. In contrast, the far-IR (FIR) bands are sensitive to the skeletal characteristics of a molecule, hence they are important for chemical identification of unknown species. With an aim to offermore » laboratory astrophysical data for the Herschel Space Observatory, Stratospheric Observatory for Infrared Astronomy, and similar future space missions, in this work we report neutral and cation FIR spectroscopy of pentacene (C{sub 22}H{sub 14}), a five-ring PAH molecule. We report three IR active modes of cationic pentacene at 53.3, 84.8, and 266 {mu}m that may be detectable by space missions such as the SAFARI instrument on board SPICA. In the experiment, pentacene is vaporized from a laser desorption source and cooled by a supersonic argon beam. We have obtained results from two-color resonantly enhanced multiphoton ionization and two-color zero kinetic energy photoelectron (ZEKE) spectroscopy. Several skeletal vibrational modes of the first electronically excited state of the neutral species and those of the cation are assigned, with the aid of ab initio and density functional calculations. Although ZEKE is governed by the Franck-Condon principle different from direct IR absorption or emission, vibronic coupling in the long ribbon-like molecule results in the observation of a few IR active modes. Within the experimental resolution of {approx}7 cm{sup -1}, the frequency values from our calculation agree with the experiment for the cation, but differ for the electronically excited intermediate state. Consequently

  12. Broadband cavity-enhanced absorption spectroscopy in the ultraviolet spectral region for measurements of nitrogen dioxide and formaldehyde

    NASA Astrophysics Data System (ADS)

    Washenfelder, R. A.; Attwood, A. R.; Flores, J. M.; Zarzana, K. J.; Rudich, Y.; Brown, S. S.

    2016-01-01

    Formaldehyde (CH2O) is the most abundant aldehyde in the atmosphere, and it strongly affects photochemistry through its photolysis. We describe simultaneous measurements of CH2O and nitrogen dioxide (NO2) using broadband cavity-enhanced absorption spectroscopy in the ultraviolet spectral region. The light source consists of a continuous-wave diode laser focused into a Xenon bulb to produce a plasma that emits high-intensity, broadband light. The plasma discharge is optically filtered and coupled into a 1 m optical cavity. The reflectivity of the cavity mirrors is 0.99930 ± 0.00003 (1- reflectivity = 700 ppm loss) at 338 nm, as determined from the known Rayleigh scattering of He and zero air. This mirror reflectivity corresponds to an effective path length of 1.43 km within the 1 m cell. We measure the cavity output over the 315-350 nm spectral region using a grating monochromator and charge-coupled device array detector. We use published reference spectra with spectral fitting software to simultaneously retrieve CH2O and NO2 concentrations. Independent measurements of NO2 standard additions by broadband cavity-enhanced absorption spectroscopy and cavity ring-down spectroscopy agree within 2 % (slope for linear fit = 1.02 ± 0.03 with r2 = 0.998). Standard additions of CH2O measured by broadband cavity-enhanced absorption spectroscopy and calculated based on flow dilution are also well correlated, with r2 = 0.9998. During constant mixed additions of NO2 and CH2O, the 30 s measurement precisions (1σ) of the current configuration were 140 and 210 pptv, respectively. The current 1 min detection limit for extinction measurements at 315-350 nm provides sufficient sensitivity for measurement of trace gases in laboratory experiments and ground-based field experiments. Additionally, the instrument provides highly accurate, spectroscopically based trace gas detection that may complement higher precision techniques based on non

  13. The nature of hydrogen-bonding interactions in nonsteroidal anti-inflammatory drugs revealed by polarized IR spectroscopy.

    PubMed

    Hachuła, Barbara

    2018-01-05

    The influence of hydrogen-bonding interactions in the solid phase on the IR spectroscopic pattern of the ν OH band of nonsteroidal anti-inflammatory drugs (NSAIDs) was studied experimentally by IR spectroscopy with the use of polarized light at two temperatures (293K and 77K) and in isotopic dilution. The neat and deuterated crystals of (S)-naproxen ((S)-NPX), (R)-flurbiprofen ((R)-FBP), (RS)-flurbiprofen ((RS)-FBP) and (RS)-ketoprofen ((RS)-KTP) were obtained by melt crystallization between the two squeezed CaF 2 plates. The vibrational spectra of selected α-aryl propionic acid derivatives (2APAs) reflected the characteristics of their hydrogen-bond networks, i.e., 2APAs were characterized by the chain ((S)-NPX, (R)-FBP) and by dimeric ((RS)-FBP, (RS)-KTP) arrangement of hydrogen bonds in the crystal lattice. Spectroscopic results showed that the interchain (through-space) exciton coupling, between two laterally-spaced hydrogen bonds, dominates in the crystals of four NSAIDs. The same exciton coupled hydrogen bonds were also responsible for the H/D isotopic recognition mechanism in the crystalline spectra of deuterated 2APAs. The presented spectral results may help to predict the hydrogen bond motifs in the crystalline NSAIDs, which structures are not yet known, based on their IR spectra of hydrogen bond in the crystals. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Identifying anthropogenic uranium compounds using soft X-ray near-edge absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Ward, Jesse D.; Bowden, Mark; Tom Resch, C.; Eiden, Gregory C.; Pemmaraju, C. D.; Prendergast, David; Duffin, Andrew M.

    2017-01-01

    Uranium ores mined for industrial use are typically acid-leached to produce yellowcake and then converted into uranium halides for enrichment and purification. These anthropogenic chemical forms of uranium are distinct from their mineral counterparts. The purpose of this study is to use soft X-ray absorption spectroscopy to characterize several common anthropogenic uranium compounds important to the nuclear fuel cycle. Chemical analyses of these compounds are important for process and environmental monitoring. X-ray absorption techniques have several advantages in this regard, including element-specificity, chemical sensitivity, and high spectral resolution. Oxygen K-edge spectra were collected for uranyl nitrate, uranyl fluoride, and uranyl chloride, and fluorine K-edge spectra were collected for uranyl fluoride and uranium tetrafluoride. Interpretation of the data is aided by comparisons to calculated spectra. The effect of hydration state on the sample, a potential complication in interpreting oxygen K-edge spectra, is discussed. These compounds have unique spectral signatures that can be used to identify unknown samples.

  15. Identifying anthropogenic uranium compounds using soft X-ray near-edge absorption spectroscopy

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

    Ward, Jesse D.; Bowden, Mark; Tom Resch, C.

    2017-01-01

    Uranium ores mined for industrial use are typically acid-leached to produce yellowcake and then converted into uranium halides for enrichment and purification. These anthropogenic chemical forms of uranium are distinct from their mineral counterparts. The purpose of this study is to use soft X-ray absorption spectroscopy to characterize several common anthropogenic uranium compounds important to the nuclear fuel cycle. Non-destructive chemical analyses of these compounds is important for process and environmental monitoring and X-ray absorption techniques have several advantages in this regard, including element-specificity, chemical sensitivity, and high spectral resolution. Oxygen K-edge spectra were collected for uranyl nitrate, uranyl fluoride,more » and uranyl chloride, and fluorine K-edge spectra were collected for uranyl fluoride and uranium tetrafluoride. Interpretation of the data is aided by comparisons to calculated spectra. These compounds have unique spectral signatures that can be used to identify unknown samples.« less

  16. X-ray absorption spectroscopy and EPR studies of oriented spinach thylakoid preparations

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

    Andrews, J.C.

    In this study, oriented Photosystem II (PS II) particles from spinach chloroplasts are studied with electron paramagnetic resonance (EPR) and x-ray absorption spectroscopy (XAS) to determine more details of the structure of the oxygen evolving complex (OEC). The nature of halide binding to Mn is also studied with Cl K-edge and Mn EXAFS (extended x-ray absorption fine structure) of Mn-Cl model compounds, and with Mn EXAFS of oriented PS II in which Br has replaced Cl. Attention is focused on the following: photosynthesis and the oxygen evolving complex; determination of mosaic spread in oriented photosystem II particles from signal IImore » EPR measurement; oriented EXAFS--studies of PS II in the S{sub 2} state; structural changes in PS II as a result of treatment with ammonia: EPR and XAS studies; studies of halide binding to Mn: Cl K-edge and Mn EXAFS of Mn-Cl model compounds and Mn EXAFS of oriented Br-treated photosystem II.« less

  17. Optical Measurement of Radiocarbon below Unity Fraction Modern by Linear Absorption Spectroscopy.

    PubMed

    Fleisher, Adam J; Long, David A; Liu, Qingnan; Gameson, Lyn; Hodges, Joseph T

    2017-09-21

    High-precision measurements of radiocarbon ( 14 C) near or below a fraction modern 14 C of 1 (F 14 C ≤ 1) are challenging and costly. An accurate, ultrasensitive linear absorption approach to detecting 14 C would provide a simple and robust benchtop alternative to off-site accelerator mass spectrometry facilities. Here we report the quantitative measurement of 14 C in gas-phase samples of CO 2 with F 14 C < 1 using cavity ring-down spectroscopy in the linear absorption regime. Repeated analysis of CO 2 derived from the combustion of either biogenic or petrogenic sources revealed a robust ability to differentiate samples with F 14 C < 1. With a combined uncertainty of 14 C/ 12 C = 130 fmol/mol (F 14 C = 0.11), initial performance of the calibration-free instrument is sufficient to investigate a variety of applications in radiocarbon measurement science including the study of biofuels and bioplastics, illicitly traded specimens, bomb dating, and atmospheric transport.

  18. Vibrational spectroscopy

    Treesearch

    Umesh P. Agarwal; Rajai Atalla

    2010-01-01

    Vibrational spectroscopy is an important tool in modern chemistry. In the past two decades, thanks to significant improvements in instrumentation and the development of new interpretive tools, it has become increasingly important for studies of lignin. This chapter presents the three important instrumental methods-Raman spectroscopy, infrared (IR) spectroscopy, and...

  19. A reaction cell for ambient pressure soft x-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Castán-Guerrero, C.; Krizmancic, D.; Bonanni, V.; Edla, R.; Deluisa, A.; Salvador, F.; Rossi, G.; Panaccione, G.; Torelli, P.

    2018-05-01

    We present a new experimental setup for performing X-ray Absorption Spectroscopy (XAS) in the soft X-ray range at ambient pressure. The ambient pressure XAS setup is fully compatible with the ultra high vacuum environment of a synchrotron radiation spectroscopy beamline end station by means of ultrathin Si3N4 membranes acting as windows for the X-ray beam and seal of the atmospheric sample environment. The XAS detection is performed in total electron yield (TEY) mode by probing the drain current from the sample with a picoammeter. The high signal/noise ratio achievable in the TEY mode, combined with a continuous scanning of the X-ray energies, makes it possible recording XAS spectra in a few seconds. The first results show the performance of this setup to record fast XAS spectra from sample surfaces exposed at atmospheric pressure, even in the case of highly insulating samples. The use of a permanent magnet inside the reaction cell enables the measurement of X-ray magnetic circular dichroism at ambient pressure.

  20. Time-resolved broadband cavity-enhanced absorption spectroscopy for chemical kinetics.

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

    Sheps, Leonid; Chandler, David W.

    Experimental measurements of elementary reaction rate coefficients and product branching ratios are essential to our understanding of many fundamentally important processes in Combustion Chemistry. However, such measurements are often impossible because of a lack of adequate detection techniques. Some of the largest gaps in our knowledge concern some of the most important radical species, because their short lifetimes and low steady-state concentrations make them particularly difficult to detect. To address this challenge, we propose a novel general detection method for gas-phase chemical kinetics: time-resolved broadband cavity-enhanced absorption spectroscopy (TR-BB-CEAS). This all-optical, non-intrusive, multiplexed method enables sensitive direct probing of transientmore » reaction intermediates in a simple, inexpensive, and robust experimental package.« less

  1. Electronic absorption and MCD spectra of M sub 2 (TMB) sub 4 sup 2+ , M = Rh and Ir. A valence-bond description of the upper electronic excited states

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

    Smith, D.C.; Miskowski, V.M.; Gray, H.B.

    1990-05-09

    Electronic absorption and magnetic circular dichroism (MCD) spectra of Rh{sub 2}(TMB){sub 4}{sup 2+} and Ir{sub 2}(TMB){sub 4}{sup 2+} are reported along with polarized single-crystal absorption spectra of (Ir{sub 2}(TMB){sub 4})(B(C{sub 6}H{sub 5}){sub 4}){sub 2} {times} CH{sub 3}C{sub 6}H{sub 5} (TMB = 2,5-diisocyano-2,5-dimethylhexane). Interpretation of the spectra is based on a valence-bond model that accommodates highly perturbed dimer transitions as well as monomer-like dimer excitations. In this model, half of the dimer electronic excited states possess ionic character; these states involve metal-to-metal charge transfer (MMCT). The most prominent of the weak features ({approximately} 430 nm) is assigned to the transition tomore » {sup 1}A{sub 1g} (a single-center d{sub z{sup 2}} {yields} p{sub z} excitation). High-energy features ({lambda} < 300 nm) in the spectra of Rh{sub 2}(TMB){sub 4}{sup 2+} and Ir{sub 2}(TMB){sub 4}{sup 2+} are assigned to MMCT arising from d{sub xzyz} {yields} p{sub z} excitations.« less

  2. Rapid authentication and identification of different types of A. roxburghii by Tri-step FT-IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Chen, Ying; Huang, Jinfang; Yeap, Zhao Qin; Zhang, Xue; Wu, Shuisheng; Ng, Chiew Hoong; Yam, Mun Fei

    2018-06-01

    Anoectochilus roxburghii (Wall.) Lindl. (Orchidaceae) is a precious traditional Chinese medicinal herb and has been perennially used to treat various illness. However, there were unethical sellers who adulterated wild A. roxburghii with tissue cultured and cultivated ones. Therefore, there is an urgent need for an effective authentication method to differentiate between these different types of A. roxburghii. In this research, the infrared spectroscopic tri-step identification approach including Fourier transform infrared spectroscopy (FT-IR), Second derivative infrared spectra (SD-IR) and two-dimensional correlation infrared spectra (2D-IR) was used to develop a simple and rapid method to discriminate between wild, cultivated and tissue cultivated A. roxburghii plant. Through this study, all three types of A. roxburghii plant were successfully identified and discriminated through the infrared spectroscopic tri-step identification method. Besides that, all the samples of wild, cultivated and tissue cultivated A. roxburghii plant were analysed with the Soft Independent Modelling of Class Analogy (SIMCA) pattern recognition technique to test and verify the experimental results. The results showed that the three types of A. roxburghii can be discriminated clearly as the recognition rate was 100% for all three types and the rejection rate was more than 60%. 70% of the validated samples were also identified correctly by the SIMCA model. The SIMCA model was also validated by comparing 70 standard herbs to the model. As a result, it was demonstrated that the macroscopic IR fingerprint method and the classification analysis could discriminate not only between the A. roxburghi samples and the standard herbs, it could also distinguish between the three different types of A. roxburghi plant in a direct, rapid and holistic manner.

  3. Soft X-ray absorption spectroscopy and resonant inelastic X-ray scattering spectroscopy below 100 eV: probing first-row transition-metal M-edges in chemical complexes.

    PubMed

    Wang, Hongxin; Young, Anthony T; Guo, Jinghua; Cramer, Stephen P; Friedrich, Stephan; Braun, Artur; Gu, Weiwei

    2013-07-01

    X-ray absorption and scattering spectroscopies involving the 3d transition-metal K- and L-edges have a long history in studying inorganic and bioinorganic molecules. However, there have been very few studies using the M-edges, which are below 100 eV. Synchrotron-based X-ray sources can have higher energy resolution at M-edges. M-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) could therefore provide complementary information to K- and L-edge spectroscopies. In this study, M2,3-edge XAS on several Co, Ni and Cu complexes are measured and their spectral information, such as chemical shifts and covalency effects, are analyzed and discussed. In addition, M2,3-edge RIXS on NiO, NiF2 and two other covalent complexes have been performed and different d-d transition patterns have been observed. Although still preliminary, this work on 3d metal complexes demonstrates the potential to use M-edge XAS and RIXS on more complicated 3d metal complexes in the future. The potential for using high-sensitivity and high-resolution superconducting tunnel junction X-ray detectors below 100 eV is also illustrated and discussed.

  4. Investigation of the Cross-Section Stratifications of Icons Using Micro-Raman and Micro-Fourier Transform Infrared (FT-IR) Spectroscopy.

    PubMed

    Lazidou, Dimitra; Lampakis, Dimitrios; Karapanagiotis, Ioannis; Panayiotou, Costas

    2018-01-01

    The cross-section stratifications of samples, which were removed from six icons, are studied using optical microscopy, micro-Raman spectroscopy, and micro-Fourier transform infrared (FT-IR) spectroscopy. The icons, dated from the 14th to 19th centuries, are prominent examples of Byzantine painting art and are attributed to different artistic workshops of ​​northern Greece. The following materials are identified in the cross-sections of the icon samples using micro-Raman spectroscopy: anhydrite; calcite; carbon black; chrome yellow; cinnabar; gypsum; lead white; minium; orpiment; Prussian blue; red ochre; yellow ochre; and a paint of organic origin which can be either indigo ( Indigofera tinctoria L. and others) or woad ( Isatis tinctoria L.). The same samples are investigated using micro-FT-IR which leads to the following identifications: calcite; calcium oxalates; chrome yellow; gypsum; kaolinite; lead carboxylates; lead sulfate (or quartz); lead white; oil; protein; Prussian blue; saponified oil; shellac; silica; and tree resin. The study of the cross-sections of the icon samples reveals the combinations of the aforementioned inorganic and organic materials. Although the icons span over a long period of six centuries, the same stratification comprising gypsum ground layer, paint layers prepared by modified "egg tempera" techniques (proteinaceous materials mixed with oil and resins), and varnish layer is revealed in the investigated samples. Moreover, the presence of three layers of varnishes, one at the top and other two as intermediate layers, in the cross-section analysis of a sample from Virgin and Child provide evidence of later interventions.

  5. Optimally designed narrowband guided-mode resonance reflectance filters for mid-infrared spectroscopy

    PubMed Central

    Liu, Jui-Nung; Schulmerich, Matthew V.; Bhargava, Rohit; Cunningham, Brian T.

    2011-01-01

    An alternative to the well-established Fourier transform infrared (FT-IR) spectrometry, termed discrete frequency infrared (DFIR) spectrometry, has recently been proposed. This approach uses narrowband mid-infrared reflectance filters based on guided-mode resonance (GMR) in waveguide gratings, but filters designed and fabricated have not attained the spectral selectivity (≤ 32 cm−1) commonly employed for measurements of condensed matter using FT-IR spectroscopy. With the incorporation of dispersion and optical absorption of materials, we present here optimal design of double-layer surface-relief silicon nitride-based GMR filters in the mid-IR for various narrow bandwidths below 32 cm−1. Both shift of the filter resonance wavelengths arising from the dispersion effect and reduction of peak reflection efficiency and electric field enhancement due to the absorption effect show that the optical characteristics of materials must be taken into consideration rigorously for accurate design of narrowband GMR filters. By incorporating considerations for background reflections, the optimally designed GMR filters can have bandwidth narrower than the designed filter by the antireflection equivalence method based on the same index modulation magnitude, without sacrificing low sideband reflections near resonance. The reported work will enable use of GMR filters-based instrumentation for common measurements of condensed matter, including tissues and polymer samples. PMID:22109445

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

    NASA Astrophysics Data System (ADS)

    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.

  7. FT-IR spectroscopy as a tool for rapid identification and intra-species characterization of airborne filamentous fungi.

    PubMed

    Fischer, Guido; Braun, Silvia; Thissen, Ralf; Dott, Wolfgang

    2006-01-01

    Identification of microfungi is time-consuming due to cultivation and microscopic examination and can be influenced by the interpretation of the macro- and micro-morphological characters observed. Fungal conidia contain mycotoxins that may be present in bioaerosols and thus the capacity for production of mycotoxins (and allergens) needs to be investigated to create a basis for reliable risk assessment in environmental and occupational hygiene. The present investigation aimed to create a simple but sophisticated method for the preparation of samples and the identification of airborne fungi by FT-IR spectroscopy. The method was suited to reproducibly differentiate Aspergillus and Penicillium species on the generic, the species, and the strain level. There are strong indications that strains of one taxon differing in metabolite production can be reliably distinguished by FT-IR spectroscopy (e.g. Aspergillus parasiticus). On the other hand, species from different taxa being similar in secondary metabolite production showed comparably higher similarities. The results obtained here can serve as a basis for the development of a database for species identification and strain characterization of microfungi. The method presented here will improve and facilitate the risk assessment in case of bioaerosol exposure, as strains with different physiological properties (e.g. toxic, non-toxic) could be differentiated. Moreover, it has the potential to significantly improve the identification of microfungi in various fields of applied microbiological research, e.g. high throughput screening in view of specific physiological properties, biodiversity studies, inventories in environmental microbiology, and quality control measures.

  8. Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy as an Analytical Method to Investigate the Secondary Structure of a Model Protein Embedded in Solid Lipid Matrices.

    PubMed

    Zeeshan, Farrukh; Tabbassum, Misbah; Jorgensen, Lene; Medlicott, Natalie J

    2018-02-01

    Protein drugs may encounter conformational perturbations during the formulation processing of lipid-based solid dosage forms. In aqueous protein solutions, attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy can investigate these conformational changes following the subtraction of spectral interference of solvent with protein amide I bands. However, in solid dosage forms, the possible spectral contribution of lipid carriers to protein amide I band may be an obstacle to determine conformational alterations. The objective of this study was to develop an ATR FT-IR spectroscopic method for the analysis of protein secondary structure embedded in solid lipid matrices. Bovine serum albumin (BSA) was chosen as a model protein, while Precirol AT05 (glycerol palmitostearate, melting point 58 ℃) was employed as the model lipid matrix. Bovine serum albumin was incorporated into lipid using physical mixing, melting and mixing, or wet granulation mixing methods. Attenuated total reflection FT-IR spectroscopy and size exclusion chromatography (SEC) were performed for the analysis of BSA secondary structure and its dissolution in aqueous media, respectively. The results showed significant interference of Precirol ATO5 with BSA amide I band which was subtracted up to 90% w/w lipid content to analyze BSA secondary structure. In addition, ATR FT-IR spectroscopy also detected thermally denatured BSA solid alone and in the presence of lipid matrix indicating its suitability for the detection of denatured protein solids in lipid matrices. Despite being in the solid state, conformational changes occurred to BSA upon incorporation into solid lipid matrices. However, the extent of these conformational alterations was found to be dependent on the mixing method employed as indicated by area overlap calculations. For instance, the melting and mixing method imparted negligible effect on BSA secondary structure, whereas the wet granulation mixing method promoted

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

    NASA Astrophysics Data System (ADS)

    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.

  10. Electronic structure measurements of metal-organic solar cell dyes using x-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Johnson, Phillip S.

    The focus of this thesis is twofold: to report the results of X-ray absorption studies of metal-organic dye molecules for dye-sensitized solar cells and to provide a basic training manual on X-ray absorption spectroscopy techniques and data analysis. The purpose of our research on solar cell dyes is to work toward an understanding of the factors influencing the electronic structure of the dye: the choice of the metal, its oxidation state, ligands, and cage structure. First we study the effect of replacing Ru in several common dye structures by Fe. First-principles calculations and X-ray absorption spectroscopy at the C 1s and N 1s edges are combined to investigate transition metal dyes in octahedral and square planar N cages. Octahedral molecules are found to have a downward shift in the N 1s-to-pi* transition energy and an upward shift in C 1s-to-pi* transition energy when Ru is replaced by Fe, explained by an extra transfer of negative charge from Fe to the N ligands compared to Ru. For the square planar molecules, the behavior is more complex because of the influence of axial ligands and oxidation state. Next the crystal field parameters for a series of phthalocyanine and porphyrins dyes are systematically determined using density functional calculations and atomic multiplet calculations with polarization-dependent X-ray absorption spectra. The polarization dependence of the spectra provides information on orbital symmetries which ensures the determination of the crystal field parameters is unique. A uniform downward scaling of the calculated crystal field parameters by 5-30% is found to be necessary to best fit the spectra. This work is a part of the ongoing effort to design and test new solar cell dyes. Replacing the rare metal Ru with abundant metals like Fe would be a significant advance for dye-sensitized solar cells. Understanding the effects of changing the metal centers in these dyes in terms of optical absorption, charge transfer, and electronic

  11. Reflectance-mode interferometric near-infrared spectroscopy quantifies brain absorption, scattering, and blood flow index in vivo

    PubMed Central

    Borycki, Dawid; Kholiqov, Oybek; Srinivasan, Vivek J.

    2017-01-01

    Interferometric near-infrared spectroscopy (iNIRS) is a new technique that measures time-of-flight- (TOF-) resolved autocorrelations in turbid media, enabling simultaneous estimation of optical and dynamical properties. Here, we demonstrate reflectance-mode iNIRS for noninvasive monitoring of a mouse brain in vivo. A method for more precise quantification with less static interference from superficial layers, based on separating static and dynamic components of the optical field autocorrelation, is presented. Absolute values of absorption, reduced scattering, and blood flow index (BFI) are measured, and changes in BFI and absorption are monitored during a hypercapnic challenge. Absorption changes from TOF-resolved iNIRS agree with absorption changes from continuous wave NIRS analysis, based on TOF-integrated light intensity changes, an effective path length, and the modified Beer–Lambert Law. Thus, iNIRS is a promising approach for quantitative and non-invasive monitoring of perfusion and optical properties in vivo. PMID:28146535

  12. Infrared Absorption Spectroscopy and Chemical Kinetics of Free Radicals. Final Performance Report, August 1, 1985--July 31, 1994

    DOE R&D Accomplishments Database

    Curl, R. F.; Glass, G. P.

    1995-06-01

    This research was directed at the detection, monitoring, and study (by infrared absorption spectroscopy) of the chemical kinetic behavior of small free radical species thought to be important intermediates in combustion. The work typically progressed from the detection and analysis of the infrared spectrum of combustion radical to the utilization of the infrared spectrum thus obtained in the investigation of chemical kinetics of the radical species. The methodology employed was infrared kinetic spectroscopy. In this technique the radical is produced by UV flash photolysis using an excimer laser and then its transient infrared absorption is observed using a single frequency cw laser as the source of the infrared probe light. When the probe laser frequency is near the center of an absorption line of the radical produced by the flash, the transient infrared absorption rises rapidly and then decays as the radical reacts with the precursor or with substances introduced for the purpose of studying the reaction kinetics or with itself. The decay times observed in these studies varied from less than one microsecond to more than one millisecond. By choosing appropriate time windows after the flash and the average infrared detector signal in a window as data channels, the infrared spectrum of the radical may be obtained. By locking the infrared probe laser to the center of the absorption line and measuring the rate of decay of the transient infrared absorption signal as the chemical composition of the gas mixture is varied, the chemical kinetics of the radical may be investigated. In what follows the systems investigated and the results obtained are outlined.

  13. Tomographic multiaxis-differential optical absorption spectroscopy observations of Sun-illuminated targets: a technique providing well-defined absorption paths in the boundary layer

    NASA Astrophysics Data System (ADS)

    Frins, Erna; Bobrowski, Nicole; Platt, Ulrich; Wagner, Thomas

    2006-08-01

    A novel experimental procedure to measure the near-surface distribution of atmospheric trace gases by using passive multiaxis differential absorption optical spectroscopy (MAX-DOAS) is proposed. The procedure consists of pointing the receiving telescope of the spectrometer to nonreflecting surfaces or to bright targets placed at known distances from the measuring device, which are illuminated by sunlight. We show that the partial trace gas absorptions between the top of the atmosphere and the target can be easily removed from the measured total absorption. Thus it is possible to derive the average concentration of trace gases such as NO2, HCHO, SO2, H2O, Glyoxal, BrO, and others along the line of sight between the instrument and the target similar to the well-known long-path DOAS observations (but with much less expense). If tomographic arrangements are used, even two- or three-dimensional trace gas distributions can be retrieved. The basic assumptions of the proposed method are confirmed by test measurements taken across the city of Heidelberg.

  14. In Situ X-ray Absorption Near-Edge Structure Spectroscopy of ZnO Nanowire Growth During Chemical Bath Deposition

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

    McPeak, Kevin M.; Becker, Matthew A.; Britton, Nathan G.

    2010-12-03

    Chemical bath deposition (CBD) offers a simple and inexpensive route to deposit semiconductor nanostructures, but lack of fundamental understanding and control of the underlying chemistry has limited its versatility. Here we report the first use of in situ X-ray absorption spectroscopy during CBD, enabling detailed investigation of both reaction mechanisms and kinetics of ZnO nanowire growth from zinc nitrate and hexamethylenetetramine (HMTA) precursors. Time-resolved X-ray absorption near-edge structure (XANES) spectra were used to quantify Zn(II) speciation in both solution and solid phases. ZnO crystallizes directly from [Zn(H{sub 2}O){sub 6}]{sup 2+} without long-lived intermediates. Using ZnO nanowire deposition as an example,more » this study establishes in situ XANES spectroscopy as an excellent quantitative tool to understand CBD of nanomaterials.« less

  15. Wavelength modulation diode laser absorption spectroscopy for high-pressure gas sensing

    NASA Astrophysics Data System (ADS)

    Sun, K.; Chao, X.; Sur, R.; Jeffries, J. B.; Hanson, R. K.

    2013-03-01

    A general model for 1 f-normalized wavelength modulation absorption spectroscopy with nf detection (i.e., WMS- nf) is presented that considers the performance of injection-current-tuned diode lasers and the reflective interference produced by other optical components on the line-of-sight (LOS) transmission intensity. This model explores the optimization of sensitive detection of optical absorption by species with structured spectra at elevated pressures. Predictions have been validated by comparison with measurements of the 1 f-normalized WMS- nf (for n = 2-6) lineshape of the R(11) transition in the 1st overtone band of CO near 2.3 μm at four different pressures ranging from 5 to 20 atm, all at room temperature. The CO mole fractions measured by 1 f-normalized WMS-2 f, 3 f, and 4 f techniques agree with calibrated mixtures within 2.0 %. At conditions where absorption features are significantly broadened and large modulation depths are required, uncertainties in the WMS background signals due to reflective interference in the optical path can produce significant error in gas mole fraction measurements by 1 f-normalized WMS-2 f. However, such potential errors can be greatly reduced by using the higher harmonics, i.e., 1 f-normalized WMS- nf with n > 2. In addition, less interference from pressure-broadened neighboring transitions has been observed for WMS with higher harmonics than for WMS-2 f.

  16. Studies by Near Edge X-ray Absorption Spectroscopies of Bonding Dynamics at the Graphene/Guanine Interface - A Proposal for High Mobility, Organic Graphene Field Effect Transistors

    DTIC Science & Technology

    2015-07-01

    AFRL-AFOSR-UK-TR-2015-0034 Studies by Near Edge X-ray Absorption Spectroscopies of Bonding Dynamics at the Graphene /Guanine...Interface – A Proposal for High Mobility, Organic Graphene Field Effect Transistors Eva Campo BANGOR UNIVERSITY COLLEGE ROAD BANGOR...April 2015 4. TITLE AND SUBTITLE Studies by Near Edge X-ray Absorption Spectroscopies of Bonding Dynamics at the Graphene /Guanine Interface - A

  17. Tracing the beginning of crystallization of amorphous forsterite thin films using AFM and IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Oehm, B.; Burchard, M.; Lattard, D.; Dohmen, R.; Chakraborty, S.

    2009-12-01

    Observations of accretion disks of Young Stellar Objects revealed dust of crystalline Mg-silicates, in particular of forsterite, which is assumed to result from high temperature annealing of amorphous cosmic dust particles. We are performing annealing experiments to obtain kinetic parameters of the crystallization that are necessary for the numerical modeling of accretion disks. We use thin films obtained by Pulsed Laser Deposition (PLD) on Si (111) wafers. The thin films are completely amorphous, chemically homogeneous (on the Mg2SiO4 composition) and with a continuous and flat surface. They are annealed for 1 to 260 h at 1073K in a vertical furnace and drop-quenched. To monitor the progress of crystallization, the samples are characterized by AFM and SEM imaging and IR spectroscopy. After 2.5 h of annealing AFM images reveal elliptical features, below 1 µm in diameter, with a central elevation and surrounded by a lowering of the surface which indicate material transport within the elliptical domains. These elliptical features most probably represent early nucleation sites in an amorphous matrix. The IR spectra still show the broad bands of Si-O stretching modes typical of amorphous silica without clear evidence for crystalline forsterite. After 6 h of annealing, AFM and SEM images show circular and square features both with a central elevation in the range of 80 to 120 nm. IR spectra show a few weak bands that can be assigned to crystalline forsterite (bending and stretching of tetrahedra). After 10 h of annealing planar faces appear in the former pyramidal features and the surrounding matrix evolves into domains with spherolitic appearance. IR spectra of these samples display typical bands of crystalline forsterite. With increasing annealing time AFM images picture the further growth of the planar faces towards idiomorphic crystals. SEM imaging shows surface roughening with increasing annealing time. The quantitative evaluation of the surface roughness of AFM

  18. Absorption and emission spectroscopy of individual semiconductor nanostructures

    NASA Astrophysics Data System (ADS)

    McDonald, Matthew P.

    The advent of controllable synthetic methods for the production of semiconductor nanostructures has led to their use in a host of applications, including light-emitting diodes, field effect transistors, sensors, and even television displays. This is, in part, due to the size, shape, and morphologically dependent optical and electrical properties that make this class of materials extremely customizable; wire-, rod- and sphere-shaped nanocrystals are readily synthesized through common wet chemical methods. Most notably, confining the physical dimension of the nanostructure to a size below its Bohr radius (aB) results in quantum confinement effects that increase its optical energy gap. Not only the size, but the shape of a particle can be exploited to tailor its optical and electrical properties. For example, confined CdSe quantum dots (QDs) and nanowires (NWs) of equivalent diameter possess significantly different optical gaps. This phenomenon has been ascribed to electrostatic contributions arising from dielectric screening effects that are more pronounced in an elongated (wire-like) morphology. Semiconducting nanostructures have thus received significant attention over the past two decades. However, surprisingly little work has been done to elucidate their basic photophysics on a single particle basis. What has been done has generally been accomplished through emission-based measurements, and thus does not fully capture the full breadth of these intriguing systems. What is therefore needed then are absorption-based studies that probe the size and shape dependent evolution of nanostructure photophysics. This thesis summarizes the single particle absorption spectroscopy that we have carried out to fill this knowledge gap. Specifically, the diameter-dependent progression of one-dimensional (1D) excitonic states in CdSe NWs has been revealed. This is followed by a study that focuses on the polarization selection rules of 1D excitons within single CdSe NWs. Finally

  19. A Simplified Digestion Protocol for the Analysis of Hg in Fish by Cold Vapor Atomic Absorption Spectroscopy

    ERIC Educational Resources Information Center

    Kristian, Kathleen E.; Friedbauer, Scott; Kabashi, Donika; Ferencz, Kristen M.; Barajas, Jennifer C.; O'Brien, Kelly

    2015-01-01

    Analysis of mercury in fish is an interesting problem with the potential to motivate students in chemistry laboratory courses. The recommended method for mercury analysis in fish is cold vapor atomic absorption spectroscopy (CVAAS), which requires homogeneous analyte solutions, typically prepared by acid digestion. Previously published digestion…

  20. Evidence for coexisting magnetic order in frustrated three-dimensional honeycomb iridates Li2IrO3

    NASA Astrophysics Data System (ADS)

    Breznay, Nicholas; Ruiz, Alejandro; Frano, Alex; Analytis, James

    The search for unconventional magnetism has found a fertile hunting ground in 5d iridium oxide (iridate) materials. The competition between coulomb, spin-orbit, and crystal field energy scales in honeycomb iridates leads to a quantum magnetic system with localized spin-1/2 moments communicating through spin-anisotropic Kitaev exchange interactions. Although early and ongoing work has focused on layered two-dimensional honeycomb compounds such as Na2IrO3 and a 4d analog, RuCl3, recently discovered polytypes of Li2IrO3 take on three-dimensional honeycomb structures. Bulk thermodynamic studies, as well as recent resonant x-ray diffraction and absorption spectroscopy experiments, have uncovered a rich phase diagram for these three-dimensional honeycomb iridates. Low temperature incommensurate and commensurate magnetic orders can be stabilized by tuning the applied magnetic field, displaying a delicate coexistence that signals highly frustrated magnetism.

  1. Evolution of synchrotron-radiation-based Mössbauer absorption spectroscopy for various isotopes

    NASA Astrophysics Data System (ADS)

    Seto, Makoto; Masuda, Ryo; Kobayashi, Yasuhiro; Kitao, Shinji; Kurokuzu, Masayuki; Saito, Makina; Hosokawa, Shuuich; Ishibashi, Hiroki; Mitsui, Takaya; Yoda, Yoshitaka; Mibu, Ko

    2017-11-01

    Synchrotron-radiation-based Mössbauer spectroscopy that yields absorption type Mössbauer spectra has been applied to various isotopes. This method enables the advanced measurement by using the excellent features of synchrotron radiation, such as Mössbauer spectroscopic measurement under high-pressures. Furthermore, energy selectivity of synchrotron radiation allows us to measure 40K Mössbauer spectra, of which observation is impossible by using ordinary radioactive sources because the first excited state of 40K is not populated by any radioactive parent nuclides. Moreover, this method has flexibility of the experimental setup that the measured sample can be used as a transmitter or a scatterer, depending on the sample conditions. To enhance the measurement efficiency of the spectroscopy, we developed a detection system in which a windowless avalanche photodiode (APD) detector is combined with a vacuum cryostat to detect internal conversion electrons adding to X-rays accompanied by nuclear de-excitation. In particular, by selecting the emission from the scatterer sample, depth selective synchrotron-radiation-based Mössbauer spectroscopy is possible. Furthermore, limitation of the time window in the delayed components enables us to obtain narrow linewidth in Mössbauer spectra. Measurement system that records velocity dependent time spectra and energy information simultaneously realizes the depth selective and narrow linewidth measurement.

  2. Evaluation of Fourier transform infrared (FT-IR) spectroscopy and chemometrics as a rapid approach for sub-typing Escherichia coli O157:H7 isolates.

    PubMed

    Davis, R; Paoli, G; Mauer, L J

    2012-09-01

    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 sub-typing methods for Escherichia coli O157:H7. Fourier transform infrared (FT-IR) spectroscopy coupled with multivariate statistical analyses was used for sub-typing 30 strains of E. coli O157:H7 that had previously been typed by multilocus variable number tandem repeat analysis (MLVA) and pulsed field gel electrophoresis (PFGE). Hierarchical cluster analysis (HCA) and canonical variate analysis (CVA) of the FT-IR spectra resulted in the clustering of the same or similar MLVA types and separation of different MLVA types of E. coli O157:H7. The developed FT-IR method showed better discriminatory power than PFGE in sub-typing E. coli O157:H7. Results also indicated the spectral relatedness between different outbreak strains. However, the grouping of some strains was not in complete agreement with the clustering based on PFGE and MLVA. Additionally, HCA of the spectra differentiated the strains into 30 sub-clusters, indicating the high specificity and suitability of the method for strain level identification. Strains were also classified (97% correct) based on the type of Shiga toxin present using CVA of the spectra. This study demonstrated that FT-IR spectroscopy is suitable for rapid (≤16 h) and economical sub-typing of E. coli O157:H7 with comparable accuracy to MLVA typing. This is the first report of using an FT-IR-based method for sub-typing E. coli O157:H7. Copyright © 2012 Elsevier Ltd. All rights reserved.

  3. Quantum Cascade Laser Absorption Spectroscopy as a Plasma Diagnostic Tool: An Overview

    PubMed Central

    Welzel, Stefan; Hempel, Frank; Hübner, Marko; Lang, Norbert; Davies, Paul B.; Röpcke, Jürgen

    2010-01-01

    The recent availability of thermoelectrically cooled pulsed and continuous wave quantum and inter-band cascade lasers in the mid-infrared spectral region has led to significant improvements and new developments in chemical sensing techniques using in-situ laser absorption spectroscopy for plasma diagnostic purposes. The aim of this article is therefore two-fold: (i) to summarize the challenges which arise in the application of quantum cascade lasers in such environments, and, (ii) to provide an overview of recent spectroscopic results (encompassing cavity enhanced methods) obtained in different kinds of plasma used in both research and industry. PMID:22163581

  4. Quantum cascade laser absorption spectroscopy as a plasma diagnostic tool: an overview.

    PubMed

    Welzel, Stefan; Hempel, Frank; Hübner, Marko; Lang, Norbert; Davies, Paul B; Röpcke, Jürgen

    2010-01-01

    The recent availability of thermoelectrically cooled pulsed and continuous wave quantum and inter-band cascade lasers in the mid-infrared spectral region has led to significant improvements and new developments in chemical sensing techniques using in-situ laser absorption spectroscopy for plasma diagnostic purposes. The aim of this article is therefore two-fold: (i) to summarize the challenges which arise in the application of quantum cascade lasers in such environments, and, (ii) to provide an overview of recent spectroscopic results (encompassing cavity enhanced methods) obtained in different kinds of plasma used in both research and industry.

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

    PubMed Central

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

    2011-01-01

    In the last ten years, two-dimensional infrared spectroscopy has become an important technique for studying molecular structures and dynamics. We report the implementation of heterodyne detected two-dimensional sum-frequency generation (HD 2D SFG) spectroscopy, which is the analog of 2D infrared (2D IR) spectroscopy, but is selective to noncentrosymmetric systems such as interfaces. We implement the technique using mid-IR pulse shaping, which enables rapid scanning, phase cycling, and automatic phasing. Absorptive spectra are obtained, that have the highest frequency resolution possible, from which we extract the rephasing and nonrephasing signals that are sometimes preferred. Using this technique, we measure the vibrational mode of CO adsorbed on a polycrystalline Pt surface. The 2D spectrum reveals a significant inhomogenous contribution to the spectral line shape, which is quantified by simulations. This observation indicates that the surface conformation and environment of CO molecules is more complicated than the simple “atop” configuration assumed in previous work. Our method can be straightforwardly incorporated into many existing SFG spectrometers. The technique enables one to quantify inhomogeneity, vibrational couplings, spectral diffusion, chemical exchange, and many other properties analogous to 2D IR spectroscopy, but specifically for interfaces. PMID:22143772

  6. Evaluation of Optical Depths and Self-Absorption of Strontium and Aluminum Emission Lines in Laser-Induced Breakdown Spectroscopy (LIBS).

    PubMed

    Alfarraj, Bader A; Bhatt, Chet R; Yueh, Fang Yu; Singh, Jagdish P

    2017-04-01

    Laser-induced breakdown spectroscopy (LIBS) is a widely used laser spectroscopic technique in various fields, such as material science, forensic science, biological science, and the chemical and pharmaceutical industries. In most LIBS work, the analysis is performed using radiative transitions from atomic emissions. In this study, the plasma temperature and the product [Formula: see text] (the number density N and the absorption path length [Formula: see text]) were determined to evaluate the optical depths and the self-absorption of Sr and Al lines. A binary mixture of strontium nitrate and aluminum oxide was used as a sample, consisting of variety of different concentrations in powder form. Laser-induced breakdown spectroscopy spectra were collected by varying various parameters, such as laser energy, gate delay time, and gate width time to optimize the LIBS signals. Atomic emission from Sr and Al lines, as observed in the LIBS spectra of different sample compositions, was used to characterize the laser induced plasma and evaluate the optical depths and self-absorption of LIBS.

  7. Adsorption and photodecomposition of Mo(CO)[sub 6] on Si(111) 7[times]7: An infrared reflection absorption spectroscopy study

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

    Richter, L.J.; Buntin, S.A.; Chu, P.M.

    1994-02-15

    The adsorption and photodecomposition of Mo(CO)[sub 6] adsorbed on Si(111) 7[times]7 surfaces has been studied with Auger electron spectroscopy, temperature programmed desorption, low energy electron diffraction and infrared reflection absorption spectroscopy in a single external reflection configuration. The external-reflection technique is demonstrated to have adequate sensitivity to characterize submonolayer coverages of photogenerated Mo(CO)[sub [ital x

  8. Analysis of molecular interaction using a pulse-induced ring-down compression ATR-DIRLD step-scan time resolved spectroscopy/2D-IR

    NASA Astrophysics Data System (ADS)

    Nishikawa, Yuji; Ito, Hiroto; Noda, Isao

    2018-03-01

    A rheo-optical method, based on pulsed compression ATR dynamic infrared linear dichroism (DIRLD) step scan time-resolved-FT-IR/2D-IR spectroscopy, is further improved. By inserting a tungsten carbide block with massive weight between a film sample and a piezo electric actuator, a ring-down response was successfully generated according to the inertial effect. The improved method is used to analyze molecular interactions in cellulose acetate propionate (CAP) films including tricresyl-phosphate (TCP), as compared with cellulose triacetate (CTA) films with the TCP case. The result suggests that the existence of molecular interaction among propionyl groups in the CAP, the TCP's Methyl, and phenyl rings, which is not observed in the CTA-TCP system.

  9. Fourier Transform Infrared Absorption Spectroscopy for Quantitative Analysis of Gas Mixtures at Low Temperatures for Homeland Security Applications

    PubMed Central

    Meier, D.C.; Benkstein, K.D.; Hurst, W.S.; Chu, P.M.

    2016-01-01

    Performance standard specifications for point chemical vapor detectors are established in ASTM E 2885-13 and ASTM E 2933-13. The performance evaluation of the detectors requires the accurate delivery of known concentrations of the chemical target to the system under test. Referee methods enable the analyte test concentration and associated uncertainties in the analyte test concentration to be validated by independent analysis, which is especially important for reactive analytes. This work extends the capability of a previously demonstrated method for using Fourier transform infrared (FT-IR) absorption spectroscopy for quantitatively evaluating the composition of vapor streams containing hazardous materials at Acute Exposure Guideline Levels (AEGL) to include test conditions colder than laboratory ambient temperatures. The described method covers the use of primary reference spectra to establish analyte concentrations, the generation of secondary reference spectra suitable for measuring analyte concentrations under specified testing environments, and the use of additional reference spectra and spectral profile strategies to mitigate the uncertainties due to impurities and water condensation within the low-temperature (7 °C, −5 °C) test cell. Important benefits of this approach include verification of the test analyte concentration with characterized uncertainties by in situ measurements co-located with the detector under test, near-real-time feedback, and broad applicability to toxic industrial chemicals. PMID:28090126

  10. Revealing electronic structure changes in Chevrel phase cathodes upon Mg insertion using X-ray absorption spectroscopy

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

    Wan, Liwen F.; Wright, Joshua; Perdue, Brian R.

    Following previous work predicting the electronic response of the Chevrel phase Mo6S8 upon Mg insertion (Thole et al., Phys. Chem. Chem. Phys., 2015, 17, 22548), we provide the experimental proof, evident in X-ray absorption spectroscopy, to illustrate the charge compensation mechanism of the Chevrel phase compound during Mg insertion and de-insertion processes.

  11. Erythritol reduces small intestinal glucose absorption, increases muscle glucose uptake, improves glucose metabolic enzymes activities and increases expression of Glut-4 and IRS-1 in type 2 diabetic rats.

    PubMed

    Chukwuma, Chika Ifeanyi; Mopuri, Ramgopal; Nagiah, Savania; Chuturgoon, Anil Amichund; Islam, Md Shahidul

    2017-08-02

    Studies have reported that erythritol, a low or non-glycemic sugar alcohol possesses anti-hyperglycemic and anti-diabetic potentials but the underlying mode of actions is not clear. This study investigated the underlying mode of actions behind the anti-hyperglycemic and anti-diabetic potentials of erythritol using different experimental models (experiment 1, 2 and 3). Experiment 1 examined the effects of increasing concentrations (2.5-20%) of erythritol on glucose absorption and uptake in isolated rat jejunum and psoas muscle, respectively. Experiments 2 and 3 examined the effects of a single oral dose of erythritol (1 g/kg bw) on intestinal glucose absorption, gastric emptying and postprandial blood glucose increase, glucose tolerance, serum insulin level, muscle/liver hexokinase and liver glucose-6 phosphatase activities, liver and muscle glycogen contents and mRNA and protein expression of muscle Glut-4 and IRS-1 in normal and type 2 diabetic animals. Experiment 1 revealed that erythritol dose dependently enhanced muscle glucose ex vivo. Experiment 2 demonstrated that erythritol feeding delayed gastric emptying and reduced small intestinal glucose absorption as well as postprandial blood glucose rise, especially in diabetic animals. Experiment 3 showed that erythritol feeding improved glucose tolerance, muscle/liver hexokinase and liver glucose-6 phosphatase activities, glycogen storage and also modulated expression of muscle Glut-4 and IRS-1 in diabetic animals. Data suggest that erythritol may exert anti-hyperglycemic effects not only via reducing small intestinal glucose absorption, but also by increasing muscle glucose uptake, improving glucose metabolic enzymes activity and modulating muscle Glut-4 and IRS-1 mRNA and protein expression. Hence, erythritol may be a useful dietary supplement for managing hyperglycemia, particularly for T2D.

  12. Rapid authentication and identification of different types of A. roxburghii by Tri-step FT-IR spectroscopy.

    PubMed

    Chen, Ying; Huang, Jinfang; Yeap, Zhao Qin; Zhang, Xue; Wu, Shuisheng; Ng, Chiew Hoong; Yam, Mun Fei

    2018-06-15

    Anoectochilus roxburghii (Wall.) Lindl. (Orchidaceae) is a precious traditional Chinese medicinal herb and has been perennially used to treat various illness. However, there were unethical sellers who adulterated wild A. roxburghii with tissue cultured and cultivated ones. Therefore, there is an urgent need for an effective authentication method to differentiate between these different types of A. roxburghii. In this research, the infrared spectroscopic tri-step identification approach including Fourier transform infrared spectroscopy (FT-IR), Second derivative infrared spectra (SD-IR) and two-dimensional correlation infrared spectra (2D-IR) was used to develop a simple and rapid method to discriminate between wild, cultivated and tissue cultivated A. roxburghii plant. Through this study, all three types of A. roxburghii plant were successfully identified and discriminated through the infrared spectroscopic tri-step identification method. Besides that, all the samples of wild, cultivated and tissue cultivated A. roxburghii plant were analysed with the Soft Independent Modelling of Class Analogy (SIMCA) pattern recognition technique to test and verify the experimental results. The results showed that the three types of A. roxburghii can be discriminated clearly as the recognition rate was 100% for all three types and the rejection rate was more than 60%. 70% of the validated samples were also identified correctly by the SIMCA model. The SIMCA model was also validated by comparing 70 standard herbs to the model. As a result, it was demonstrated that the macroscopic IR fingerprint method and the classification analysis could discriminate not only between the A. roxburghi samples and the standard herbs, it could also distinguish between the three different types of A. roxburghi plant in a direct, rapid and holistic manner. Copyright © 2018 Elsevier B.V. All rights reserved.

  13. Comparative investigation of Fourier transform infrared (FT-IR) spectroscopy and X-ray diffraction (XRD) in the determination of cotton fiber crystallinity.

    PubMed

    Liu, Yongliang; Thibodeaux, Devron; Gamble, Gary; Bauer, Philip; VanDerveer, Don

    2012-08-01

    Despite considerable efforts in developing curve-fitting protocols to evaluate the crystallinity index (CI) from X-ray diffraction (XRD) measurements, in its present state XRD can only provide a qualitative or semi-quantitative assessment of the amounts of crystalline or amorphous fraction in a sample. The greatest barrier to establishing quantitative XRD is the lack of appropriate cellulose standards, which are needed to calibrate the XRD measurements. In practice, samples with known CI are very difficult to prepare or determine. In a previous study, we reported the development of a simple algorithm for determining fiber crystallinity information from Fourier transform infrared (FT-IR) spectroscopy. Hence, in this study we not only compared the fiber crystallinity information between FT-IR and XRD measurements, by developing a simple XRD algorithm in place of a time-consuming and subjective curve-fitting process, but we also suggested a direct way of determining cotton cellulose CI by calibrating XRD with the use of CI(IR) as references.

  14. Honey bee odorant-binding protein 14: effects on thermal stability upon odorant binding revealed by FT-IR spectroscopy and CD measurements.

    PubMed

    Schwaighofer, Andreas; Kotlowski, Caroline; Araman, Can; Chu, Nam; Mastrogiacomo, Rosa; Becker, Christian; Pelosi, Paolo; Knoll, Wolfgang; Larisika, Melanie; Nowak, Christoph

    2014-03-01

    In the present work, we study the effect of odorant binding on the thermal stability of honey bee (Apis mellifera L.) odorant-binding protein 14. Thermal denaturation of the protein in the absence and presence of different odorant molecules was monitored by Fourier transform infrared spectroscopy (FT-IR) and circular dichroism (CD). FT-IR spectra show characteristic bands for intermolecular aggregation through the formation of intermolecular β-sheets during the heating process. Transition temperatures in the FT-IR spectra were evaluated using moving-window 2D correlation maps and confirmed by CD measurements. The obtained results reveal an increase of the denaturation temperature of the protein when bound to an odorant molecule. We could also discriminate between high- and low-affinity odorants by determining transition temperatures, as demonstrated independently by the two applied methodologies. The increased thermal stability in the presence of ligands is attributed to a stabilizing effect of non-covalent interactions between odorant-binding protein 14 and the odorant molecule.

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

    PubMed

    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.

  16. Differential Optical Absorption Spectroscopy (DOAS) using Targets: SO2 and NO2 Measurements in Montevideo City

    NASA Astrophysics Data System (ADS)

    Louban, Ilia; Píriz, Gustavo; Platt, Ulrich; Frins, Erna

    2008-04-01

    SO2 and NO2 were remotely measured in a main street of Montevideo city using Multiaxis-Differential Optical Absorption Spectroscopy (MAX-DOAS) combined with on-field selected targets. Target-based measurements are the basis of a new experimental procedure called Topographic Target Light scattering-DOAS (TOTAL-DOAS) that provides a well define absorption path to measure the near surface distribution of trace gases in the boundary layer. It combines the measurement principles of the long-path DOAS and zenith-scattered sunlight DOAS, within the near UV and VIS spectral range. We give a general description of the procedure and present first results of the 2006 campaign at Montevideo.

  17. Monitoring bound HA1(H1N1) and HA1(H5N1) on freely suspended graphene over plasmonic platforms with infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Banerjee, Amrita; Chakraborty, Sumit; Altan-Bonnet, Nihal; Grebel, Haim

    2013-09-01

    Infrared (IR) spectroscopy provides fingerprinting of the energy and orientation of molecular bonds. The IR signals are generally weak and require amplification. Here we present a new plasmonic platform, made of freely suspended graphene, which was coating periodic metal structures. Only monolayer thick films were needed for a fast signal recording. We demonstrated unique IR absorption signals of bound proteins: these were the hemagglutinin area (HA1) of swine influenza (H1N1) and the avian influenza (H5N1) viruses bound to their respective tri-saccharides ligand receptors. The simplicity and sensitivity of such approach may find applications in fast monitoring of binding events.

  18. Optical Detection and Probing of Single Dopant Molecules of Pentacene in a p-Terphenyl Crystal by Means of Absorption Spectroscopy

    DTIC Science & Technology

    1989-08-31

    Pentacene in a p-Terphenyl Host Crystal bY !eT=s of bsorotion Spectroscopy 12 PERSONAl AU- OR(S) L. Kador, W.E. Moerner & D.E. Horne 1 3a 7 P; OF REPORT...G(OP SUB-GROUP Single Molecule Detection FM Spectroscopy Pentacene in p-terphenyl 19 AtiSTRACT {Continue on reverse it necessary and identity Oy block...OF PENTACENE IN A p-TERPIIENYL IIOST CRYSTAL BY MEANS OF ABSORPTION SPECTROSCOPY L. Kador , 1). E. I lorne, and W. lF. Moerner IM Research )ivision

  19. X-ray diffraction, IR spectroscopy and thermal characterization of partially hydrolyzed guar gum.

    PubMed

    Mudgil, Deepak; Barak, Sheweta; Khatkar, B S

    2012-05-01

    Guar gum was hydrolyzed using cellulase from Aspergillus niger at 5.6 pH and 50°C temperature. Hydrolyzed guar gum sample was characterized using Fourier transform infrared spectroscopy, differential scanning calorimetry, thermogravimetric analysis, X-ray diffraction, dilute solution viscometry and rotational viscometry. Viscometry analysis of native guar gum showed a molecular weight of 889742.06, whereas, after enzymatic hydrolysis, the resultant product had a molecular weight of 7936.5. IR spectral analysis suggests that after enzymatic hydrolysis of guar gum there was no major transformation of functional group. Thermal analysis revealed no major change in thermal behavior of hydrolyzed guar gum. It was shown that partial hydrolysis of guar gum could be achieved by inexpensive and food grade cellulase (Aspergillus niger) having commercial importance and utilization as a functional soluble dietary fiber for food industry. Copyright © 2012 Elsevier B.V. All rights reserved.

  20. Detection of E. coli O157:H7 from ground beef using Fourier transform infrared (FT-IR) spectroscopy and chemometrics.

    PubMed

    Davis, Reeta; Irudayaraj, Joseph; Reuhs, Bradley L; Mauer, Lisa J

    2010-08-01

    FT-IR spectroscopy methods for detection, differentiation, and quantification of E. coli O157:H7 strains separated from ground beef were developed. Filtration and immunomagnetic separation (IMS) were used to extract live and dead E. coli O157:H7 cells from contaminated ground beef prior to spectral acquisition. Spectra were analyzed using chemometric techniques in OPUS, TQ Analyst, and WinDAS software programs. Standard plate counts were used for development and validation of spectral analyses. The detection limit based on a selectivity value using the OPUS ident test was 10(5) CFU/g for both Filtration-FT-IR and IMS-FT-IR methods. Experiments using ground beef inoculated with fewer cells (10(1) to 10(2) CFU/g) reached the detection limit at 6 h incubation. Partial least squares (PLS) models with cross validation were used to establish relationships between plate counts and FT-IR spectra. Better PLS predictions were obtained for quantifying live E. coli O157:H7 strains (R(2)> or = 0.9955, RMSEE < or = 0.17, RPD > or = 14) and different ratios of live and dead E. coli O157:H7 cells (R(2)= 0.9945, RMSEE = 2.75, RPD = 13.43) from ground beef using Filtration-FT-IR than IMS-FT-IR methods. Discriminant analysis and canonical variate analysis (CVA) of the spectra differentiated various strains of E. coli O157:H7 from an apathogenic control strain. CVA also separated spectra of 100% dead cells separated from ground beef from spectra of 0.5% live cells in the presence of 99.5% dead cells of E. coli O157:H7. These combined separation and FT-IR methods could be useful for rapid detection and differentiation of pathogens in complex foods.

  1. Chemical kinetic studies of atmospheric reactions using tunable diode laser spectroscopy

    NASA Technical Reports Server (NTRS)

    Worsnop, Douglas R.; Nelson, David D.; Zahniser, Mark S.

    1993-01-01

    IR absorption using tunable diode laser spectroscopy provides a sensitive and quantitative detection method for laboratory kinetic studies of atmospheric trace gases. Improvements in multipass cell design, real time signal processing, and computer controlled data acquisition and analysis have extended the applicability of the technique. We have developed several optical systems using off-axis resonator mirror designs which maximize path length while minimizing both the sample volume and the interference fringes inherent in conventional 'White' cells. Computerized signal processing using rapid scan (300 kHz), sweep integration with 100 percent duty cycle allows substantial noise reduction while retaining the advantages of using direct absorption for absolute absorbance measurements and simultaneous detection of multiple species. Peak heights and areas are determined by curve fitting using nonlinear least square methods. We have applied these techniques to measurements of: (1) heterogeneous uptake chemistry of atmospheric trace gases (HCl, H2O2, and N2O5) on aqueous and sulfuric acid droplets; (2) vapor pressure measurements of nitric acid and water over prototypical stratospheric aerosol (nitric acid trihydrate) surfaces; and (3) discharge flow tube kinetic studies of the HO2 radical using isotopic labeling for product channel and mechanistic analysis. Results from each of these areas demonstrate the versatility of TDL absorption spectroscopy for atmospheric chemistry applications.

  2. Single-Site Zeolite-Anchored Organoiridium Carbonyl Complexes: Characterization of Structure and Reactivity by Spectroscopy and Computational Chemistry

    DOE PAGES

    Martinez-Macias, Claudia; Chen, Mingyang; Dixon, David A.; ...

    2015-07-03

    We formed a family of HY zeolite-supported cationic organoiridium carbonyl complexes by reaction of Ir(CO) 2(acac) (acac=acetylacetonate) to form supported Ir(CO) 2 complexes, which were treated at 298K and 1atm with flowing gas-phase reactants, including C 2H 4, H 2, (CO)-C-12, (CO)-C-13, and D 2O. Mass spectrometry was used to identify effluent gases, and infrared and X-ray absorption spectroscopies were used to characterize the supported species, with the results bolstered by DFT calculations. The support is crystalline and presents a nearly uniform array of bonding sites for the iridium species, so these were characterized by a high degree of uniformity,more » which allowed a precise determination of the species involved in the replacement, for example, of one CO ligand of each Ir(CO) 2 complex with ethylene. The supported species include the following: Ir(CO) 2, Ir(CO)(C 2H 4) 2, Ir(CO)(C 2H 4), Ir(CO)(C 2H 5), and (tentatively) Ir(CO)(H). The data determine a reaction network involving all of these species.« less

  3. SUT-NANOTEC-SLRI beamline for X-ray absorption spectroscopy

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

    Klysubun, Wantana; Kidkhunthod, Pinit; Tarawarakarn, Pongjakr

    2017-04-04

    The SUT-NANOTEC-SLRI beamline was constructed in 2012 as the flagship of the SUT-NANOTEC-SLRI Joint Research Facility for Synchrotron Utilization, co-established by Suranaree University of Technology (SUT), National Nanotechnology Center (NANOTEC) and Synchrotron Light Research Institute (SLRI). It is an intermediate-energy X-ray absorption spectroscopy (XAS) beamline at SLRI. The beamline delivers an unfocused monochromatic X-ray beam of tunable photon energy (1.25–10 keV). The maximum normal incident beam size is 13 mm (width) × 1 mm (height) with a photon flux of 3 × 10 8to 2 × 10 10 photons s -1(100 mA) -1varying across photon energies. Details of the beamlinemore » and XAS instrumentation are described. To demonstrate the beamline performance,K-edge XANES spectra of MgO, Al 2O 3, S 8, FeS, FeSO 4, Cu, Cu 2O and CuO, and EXAFS spectra of Cu and CuO are presented.« less

  4. Wavelength modulation spectroscopy--digital detection of gas absorption harmonics based on Fourier analysis.

    PubMed

    Mei, Liang; Svanberg, Sune

    2015-03-20

    This work presents a detailed study of the theoretical aspects of the Fourier analysis method, which has been utilized for gas absorption harmonic detection in wavelength modulation spectroscopy (WMS). The lock-in detection of the harmonic signal is accomplished by studying the phase term of the inverse Fourier transform of the Fourier spectrum that corresponds to the harmonic signal. The mathematics and the corresponding simulation results are given for each procedure when applying the Fourier analysis method. The present work provides a detailed view of the WMS technique when applying the Fourier analysis method.

  5. Nanostructured diamond layers enhance the infrared spectroscopy of biomolecules.

    PubMed

    Kozak, Halyna; Babchenko, Oleg; Artemenko, Anna; Ukraintsev, Egor; Remes, Zdenek; Rezek, Bohuslav; Kromka, Alexander

    2014-03-04

    We report on the fabrication and practical use of high-quality optical elements based on Au mirrors coated with diamond layers with flat, nanocolumnar, and nanoporous morphologies. Diamond layers (100 nm thickness) are grown at low temperatures (about 300 °C) from a methane, carbon dioxide, and hydrogen gas mixture by a pulsed microwave plasma system with linear antennas. Using grazing angle reflectance (GAR) Fourier transform infrared spectroscopy with p-polarized light, we compare the IR spectra of fetal bovine serum proteins adsorbed on diamond layers with oxidized (hydrophilic) surfaces. We show that the nanoporous diamond layers provide IR spectra with a signal gain of about 600% and a significantly improved sensitivity limit. This is attributed to its enhanced internal surface area. The improved sensitivity enabled us to distinguish weak infrared absorption peaks of <10-nm-thick protein layers and thereby to analyze the intimate diamond-molecule interface.

  6. IR calibrations for water determination in olivine, r-GeO2, and SiO2 polymorphs

    NASA Astrophysics Data System (ADS)

    Thomas, Sylvia-Monique; Koch-Müller, Monika; Reichart, Patrick; Rhede, Dieter; Thomas, Rainer; Wirth, Richard; Matsyuk, Stanislav

    2009-10-01

    Mineral-specific IR absorption coefficients were calculated for natural and synthetic olivine, SiO2 polymorphs, and GeO2 with specific isolated OH point defects using quantitative data from independent techniques such as proton-proton scattering, confocal Raman spectroscopy, and secondary ion mass spectrometry. Moreover, we present a routine to detect OH traces in anisotropic minerals using Raman spectroscopy combined with the “Comparator Technique”. In case of olivine and the SiO2 system, it turns out that the magnitude of ɛ for one structure is independent of the type of OH point defect and therewith the peak position (quartz ɛ = 89,000 ± 15,000 text{l} text{mol}_{{text{H}_2}text{O}}^{-1} text{cm}^{-2}), but it varies as a function of structure (coesite ɛ = 214,000 ± 14,000 text{l} text{mol}_{{text{H}_2}text{O}}^{-1} text{cm}^{-2}; stishovite ɛ = 485,000 ± 109,000 text{l} text{mol}_{{text{H}_2}text{O}}^{-1} text{cm}^{-2}). Evaluation of data from this study confirms that not using mineral-specific IR calibrations for the OH quantification in nominally anhydrous minerals leads to inaccurate estimations of OH concentrations, which constitute the basis for modeling the Earth’s deep water cycle.

  7. Diagnosis of a two wire X-pinch by X-ray absorption spectroscopy utilizing a doubly curved ellipsoidal crystal

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

    Cahill, A. D., E-mail: adc87@cornell.edu; Hoyt, C. L., E-mail: adc87@cornell.edu; Shelkovenko, T. A., E-mail: adc87@cornell.edu

    2014-12-15

    X-ray absorption spectroscopy is a powerful tool for the diagnosis of plasmas over a wide range of both temperature and density. However, such a measurement is often limited to probing plasmas with temperatures well below that of the x-ray source in order to avoid object plasma emission lines from obscuring important features of the absorption spectrum. This has excluded many plasmas from being investigated by this technique. We have developed an x-ray spectrometer that provides the ability to record absorption spectra from higher temperature plasmas than the usual approach allows without the risk of data contamination by line radiation emittedmore » by the plasma under study. This is accomplished using a doubly curved mica crystal which is bent both elliptically and cylindrically. We present here initial absorption spectra obtained from an aluminum x-pinch plasma.« less

  8. [Study on Differential Optical Absorption Spectroscopy Data Processing Based on Chirp-Z Transformation].

    PubMed

    Zheng, Hai-ming; Li, Guang-jie; Wu, Hao

    2015-06-01

    Differential optical absorption spectroscopy (DOAS) is a commonly used atmospheric pollution monitoring method. Denoising of monitoring spectral data will improve the inversion accuracy. Fourier transform filtering method is effectively capable of filtering out the noise in the spectral data. But the algorithm itself can introduce errors. In this paper, a chirp-z transform method is put forward. By means of the local thinning of Fourier transform spectrum, it can retain the denoising effect of Fourier transform and compensate the error of the algorithm, which will further improve the inversion accuracy. The paper study on the concentration retrieving of SO2 and NO2. The results show that simple division causes bigger error and is not very stable. Chirp-z transform is proved to be more accurate than Fourier transform. Results of the frequency spectrum analysis show that Fourier transform cannot solve the distortion and weakening problems of characteristic absorption spectrum. Chirp-z transform shows ability in fine refactoring of specific frequency spectrum.

  9. Demonstration of temperature imaging by H₂O absorption spectroscopy using compressed sensing tomography.

    PubMed

    An, Xinliang; Brittelle, Mack S; Lauzier, Pascal T; Gord, James R; Roy, Sukesh; Chen, Guang-Hong; Sanders, Scott T

    2015-11-01

    This paper introduces temperature imaging by total-variation-based compressed sensing (CS) tomography of H2O vapor absorption spectroscopy. A controlled laboratory setup is used to generate a constant two-dimensional temperature distribution in air (a roughly Gaussian temperature profile with a central temperature of 677 K). A wavelength-tunable laser beam is directed through the known distribution; the beam is translated and rotated using motorized stages to acquire complete absorption spectra in the 1330-1365 nm range at each of 64 beam locations and 60 view angles. Temperature reconstructions are compared to independent thermocouple measurements. Although the distribution studied is approximately axisymmetric, axisymmetry is not assumed and simulations show similar performance for arbitrary temperature distributions. We study the measurement error as a function of number of beams and view angles used in reconstruction to gauge the potential for application of CS in practical test articles where optical access is limited.

  10. Optical properties of reduced graphene oxide and CuFe2O4 composites in the IR region

    NASA Astrophysics Data System (ADS)

    Ma, De-yue; Li, Xiao-xia; Guo, Yu-xiang; Zeng, Yu-run

    2018-01-01

    The complex refractive index of reduced graphene oxide and CuFe2O4 composites prepared by hydrothermal method was calculated using infrared Micro-reflective spectra and K-K relation, and the calculation errors were analyzed according to its IR transmission and spectral reflectivity calculated by Fresnel formula. And then normal emissivity of the composite in IR atmospheric window was calculated by means of Fresnel formula and modified refraction angle formula. The calculation accuracy was verified by comparing measured normal total emissivity with the calculated one. The results show that complex refractive index and normal emissivity calculated by the formulas have a high accuracy. It has been found that the composite has a good absorption and radiation characteristics in IR atmospheric window and a strong scattering ability in middle IR region by analyzing its extinction, absorption and radiation properties in IR region. Therefore, it may be used as IR absorption, extinction and radiation materials in some special fields.

  11. Discrimination of different genuine Danshen and their extracts by Fourier transform infrared spectroscopy combined with two-dimensional correlation infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Xin-hu; Xu, Chang-hua; Sun, Su-qin; Huang, Jian; Zhang, Ke; Li, Guo-yu; Zhu, Yun; Zhou, Qun; Zhang, Zhi-cheng; Wang, Jin-hui

    2012-11-01

    In this study, six varieties of Danshen from different populations and genuine ("Daodi" in Chinese transliteration) regions were discriminated and identified by a three-step infrared spectroscopy method (Fourier transform-infrared spectroscopy (FT-IR) coupled with second derivative infrared spectroscopy (SD-IR) and two dimensional correlation infrared spectroscopy (2D-IR)). Though only small differences were found among the FT-IR spectra of the six Danshen samples, the positions and intensities of peaks at 3393, 3371, 1613, 1050, and 1036 cm-1 could be considered as the key factors to discriminate them. More significant differences were exhibited in their SD-IR, particularly for the peaks around 1080, 1144, 695, 665, 800, 1610, 1510, 1450, 1117 and 1077 cm-1. The visual 2D-IR spectra provided dynamic chemical structure information of the six Danshen samples with presenting different particular auto-peak clusters, respectively. Moreover, the contents of salvianolic acid B in all samples were measured quantitatively by a validated ultra performance liquid chromatography (UPLC), which was consistent with the FT-IR findings. This study provides a promising method for characteristics and quality control of the complicated and extremely similar herbal medicine like Danshen, which is more cost effective and time saving.

  12. Strain-induced changes of the electronic properties of B -site ordered double-perovskite Sr2CoIrO6 thin films

    NASA Astrophysics Data System (ADS)

    Esser, S.; Chang, C. F.; Kuo, C.-Y.; Merten, S.; Roddatis, V.; Ha, T. D.; Jesche, A.; Moshnyaga, V.; Lin, H.-J.; Tanaka, A.; Chen, C. T.; Tjeng, L. H.; Gegenwart, P.

    2018-05-01

    B -site ordered thin films of double perovskite Sr2CoIrO6 were epitaxially grown by a metalorganic aerosol deposition technique on various substrates, actuating different strain states. X-ray diffraction, transmission electron microscopy, and polarized far-field Raman spectroscopy confirm the strained epitaxial growth on all used substrates. Polarization-dependent Co L2 ,3 x-ray absorption spectroscopy reveals a change of the magnetic easy axis of the antiferromagnetically ordered (high-spin) Co3 + sublattice within the strain series. By reversing the applied strain direction from tensile to compressive, the easy axis changes abruptly from in-plane to out-of-plane orientation. The low-temperature magnetoresistance changes its sign respectively and is described by a combination of weak antilocalization and anisotropic magnetoresistance effects.

  13. The application of UV LEDs for differential optical absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Geiko, Pavel P.; Smirnov, Sergey S.; Samokhvalov, Ignatii V.

    2018-04-01

    Modern UV LEDs represent a potentially very advantageous alternative to thermal light sources, in particular xenon arc lamps, which are the most common light sources in trace gas-analyzers. So, the light-emitting diodes are very attractive for use of as light sources for Long Path Differential Optical Absorption Spectroscopy (DOAS) measurements of trace gases in the open atmosphere. Recent developments in fibre-coupling telescope technology and the availability of ultraviolet light emitting diodes have now allowed us to construct a portable, long path DOAS instrument for use at remote locations and specifically for measuring degassing from active volcanic systems. First of all, we are talking about the measurement of sulphur dioxide, carbon disulphide and, oxides of chlorine and bromine. The parallel measurements of sulfur dioxide using a certified gas analyzer, were conducted and showed good correlation.

  14. Characterization of pentavalent and hexavalent americium complexes in nitric acid using X-ray absorption fine structure spectroscopy and first-principles modeling

    DOE PAGES

    Riddle, Catherine; Czerwinski, Kenneth; Kim, Eunja; ...

    2016-01-18

    We studied the speciation of pentavalent and hexavalent americium (Am) complexes in nitric acidicby X-ray absorption fine structure spectroscopy (XAFS), UV-visible spectroscopy, and density functional theory (DFT). Extended x-ray absorption fine structure (EXAFS) and x-ray absorption near edge structure (XANES) results were consistent with the presence of a mixture of AmO 2 + and AmO 2 2+ with only a small amount AmO 2 present. The resulting average bond distances we found were 1.71 Å for Am=O and 2.44 Å for Am-O. All-electron scalar relativistic calculations were also carried out using DFT to predict the equilibrium geometries and properties ofmore » the AmO 2 + and AmO 2 2+ aquo complexes. Calculated bond distances for the Am(VI) complex are in reasonable agreement with EXAFS data and the computed energy gaps between frontier molecular orbitals suggest a slightly higher kinetic stability and chemical hardness of Am(VI) compared to Am(V).« less

  15. Electronic structure of transition metal-cysteine complexes from X-ray absorption spectroscopy.

    PubMed

    Leung, Bonnie O; Jalilehvand, Farideh; Szilagyi, Robert K

    2008-04-17

    The electronic structures of HgII, NiII, CrIII, and MoV complexes with cysteine were investigated by sulfur K-edge X-ray absorption near-edge structure (XANES) spectroscopy and density functional theory. The covalency in the metal-sulfur bond was determined by analyzing the intensities of the electric-dipole allowed pre-edge features appearing in the XANES spectra below the ionization threshold. Because of the well-defined structures of the selected cysteine complexes, the current work provides a reference set for further sulfur K-edge XAS studies of bioinorganic active sites with transition metal-sulfur bonds from cysteine residues as well as more complex coordination compounds with thiolate ligands.

  16. Natural gas pipeline leak detector based on NIR diode laser absorption spectroscopy.

    PubMed

    Gao, Xiaoming; Fan, Hong; Huang, Teng; Wang, Xia; Bao, Jian; Li, Xiaoyun; Huang, Wei; Zhang, Weijun

    2006-09-01

    The paper reports on the development of an integrated natural gas pipeline leak detector based on diode laser absorption spectroscopy. The detector transmits a 1.653 microm DFB diode laser with 10 mW and detects a fraction of the backscatter reflected from the topographic targets. To eliminate the effect of topographic scatter targets, a ratio detection technique was used. Wavelength modulation and harmonic detection were used to improve the detection sensitivity. The experimental detection limit is 50 ppmm, remote detection for a distance up to 20 m away topographic scatter target is demonstrated. Using a known simulative leak pipe, minimum detectable pipe leak flux is less than 10 ml/min.

  17. Initial Results of Optical Vortex Laser Absorption Spectroscopy in the HYPER-I Device

    NASA Astrophysics Data System (ADS)

    Yoshimura, Shinji; Asai, Shoma; Aramaki, Mitsutoshi; Terasaka, Kenichiro; Ozawa, Naoya; Tanaka, Masayoshi; Morisaki, Tomohiro

    2015-11-01

    Optical vortex beams have a potential to make a new Doppler measurement, because not only parallel but perpendicular movement of atoms against the beam axis causes the Doppler shift of their resonant absorption frequency. As the first step of a proof-of-principle experiment, we have performed the optical vortex laser absorption spectroscopy for metastable argon neutrals in an ECR plasma produced in the HYPER-I device at the National Institute for Fusion Science, Japan. An external cavity diode laser (TOPTICA, DL100) of which center wavelength was 696.735 nm in vacuum was used for the light source. The Hermite-Gaussian (HG) beam was converted into the Laguerre-Gaussian (LG) beam (optical vortex) by a computer-generated hologram displayed on the spatial light modulator (Hamamatsu, LCOS-SLM X10468-07). In order to make fast neutral flow across the LG beam, a high speed solenoid valve system was installed on the HYPER-I device. Initial results including the comparison of absorption spectra for HG and LG beams will be presented. This study was supported by NINS young scientists collaboration program for cross-disciplinary study, NIFS collaboration research program (NIFS13KOAP026), and JSPS KAKENHI grant number 15K05365.

  18. Miniaturized differential optical absorption spectroscopy (DOAS) system for the analysis of NO2

    NASA Astrophysics Data System (ADS)

    Morales, J. Alberto; Walsh, James E.; Treacy, Jack E.; Garland, Wendy E.

    2003-03-01

    Current trends in optical design engineering are leading to the development of new systems which can analyze atmospheric pollutants in a fast and easy way, allowing remote-sensing and miniaturization at a low cost. A small portable fiber-optic based system is presented for the spectroscopic analysis of a common gas pollutant, NO2. The novel optical set-up described consists of a small telescope that collects ultraviolet-visible light from a xenon lamp located 600 m away. The light is coupled into a portable diode array spectrometer through a fiber-optic cable and the system is controlled by a lap-top computer where the spectra are recorded. Using the spectrum of the lamp as a reference, the absorption spectrum of the open path between the lamp and the telescope is calculated. Known absorption features in the NO2 spectrum are used to calculate the concentration of the pollutant using the principles of Differential Optical Absorption Spectroscopy (DOAS). Calibration is carried by using sample gas bags of known concentration of the pollutant. The results obtained demonstrate that it is possible to detect and determine NO2 concentrations directly from the atmosphere at typical environment levels by using an inexpensive field based fiber-optic spectrometer system.

  19. Regeneration of LOHC dehydrogenation catalysts: In-situ IR spectroscopy on single crystals, model catalysts, and real catalysts from UHV to near ambient pressure

    NASA Astrophysics Data System (ADS)

    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.

  20. FT-IR and computer modeling study of hydrogen bonding in N-alkyl acrylamide-toluene binary mixtures

    NASA Astrophysics Data System (ADS)

    Rumyantsev, Misha; Kazantsev, Oleg A.; Kamorina, Sofia I.; Kamorin, Denis M.; Sivokhin, Alexey P.

    2016-10-01

    Degree of hydrogen bonding driven self-association of N-(n-butyl)acrylamide, N-(n-octyl)acrylamide, N-(sec-octyl)acrylamide and N-(tert-octyl)acrylamide in toluene was investigated using IR spectroscopy and computer modeling methods. Consistent results were demonstrated in the treatment of the Amide-I (νC=O), Amide-II (δN-H and νC-N) and Amide-A (νN-H) absorption bands in IR spectra. Thus, the content of non-bonded (free) amide groups decreases from 83-98% to 8-20% and the content of linear polyassociates increases to 80-90% with an increase in monomer concentration from 0.5 wt% to 50 wt%. The content of cyclic dimers was equal to the value between 5 and 10% regardless of the initial monomer concentration. Dependences of the association degree and the content of the linear polyassociates on the concentration were found to be similar for all of the studied amides.