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Sample records for absorption spectroscopy uv-vis

  1. Fluorescence and UV/VIS absorption spectroscopy studies on polymer blend films for photovoltaics

    NASA Astrophysics Data System (ADS)

    van Stam, Jan; Lindqvist, Camilla; Hansson, Rickard; Ericsson, Leif; Moons, Ellen

    2015-08-01

    The quinoxaline-based polymer TQ1 (poly[2,3-bis-(3-octyloxyphenyl)quinoxaline-5,8-diyl-alt-thiophene-2,5- diyl]) is a promising candidate as electron donor in organic solar cells. In combination with the electron acceptor [6,6]- phenyl-C71- butyric acid methyl ester (PC70BM), TQ1 has resulted in solar cells with power conversion efficiencies of 7 %. We have studied TQ1 films, with and without PC70BM, spin-casted from different solvents, by fluorescence spectroscopy and UV/VIS absorption spectroscopy. We used chloroform (CF), chlorobenzene (CB), and odichlorobenzene (o-DCB) as solvents for the coating solutions and 1-chloronaphthalene (CN) as solvent additive. CN addition has been shown to enhance photo-conversion efficiency of these solar cells. Phase-separation causes lateral domain formation in the films and the domain size depends on the solvent . These morphological differences coincide with changes in the spectroscopic patterns of the films. From a spectroscopic point of view, TQ1 acts as fluorescent probe and PC70BM as quencher. The degree of fluorescence quenching is coupled to the morphology through the distance between TQ1 and PC70BM. Furthermore, if using a bad solvent for PC70BM, morphological regions rich in the fullerene yield emission characteristic for aggregated PC70BM. Clear differences were found, comparing the TQ1:PC70BM blend films casted from different solvents and at different ratios between the donor and acceptor. The morphology also influences the UV/VIS absorption spectra, yielding further information on the composition. The results show that fluorescence and UV/VIS absorption spectroscopy can be used to detect aggregation in blended films and that these methods extend the morphological information beyond the scale accessible with microscopy.

  2. 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.

  3. UV-vis absorption spectroscopy and multivariate analysis as a method to discriminate tequila

    NASA Astrophysics Data System (ADS)

    Barbosa-García, O.; Ramos-Ortíz, G.; Maldonado, J. L.; Pichardo-Molina, J. L.; Meneses-Nava, M. A.; Landgrave, J. E. A.; Cervantes-Martínez, J.

    2007-01-01

    Based on the UV-vis absorption spectra of commercially bottled tequilas, and with the aid of multivariate analysis, it is proved that different brands of white tequila can be identified from such spectra, and that 100% agave and mixed tequilas can be discriminated as well. Our study was done with 60 tequilas, 58 of them purchased at liquor stores in various Mexican cities, and two directly acquired from a distillery. All the tequilas were of the "white" type, that is, no aged spirits were considered. For the purposes of discrimination and quality control of tequilas, the spectroscopic method that we present here offers an attractive alternative to the traditional methods, like gas chromatography, which is expensive and time-consuming.

  4. UV-Vis Reflection-Absorption Spectroscopy at air-liquid interfaces.

    PubMed

    Rubia-Payá, Carlos; de Miguel, Gustavo; Martín-Romero, María T; Giner-Casares, Juan J; Camacho, Luis

    2015-11-01

    UV-Visible Reflection-Absorption Spectroscopy (UVRAS) technique is reviewed with a general perspective on fundamental and applications. UVRAS is formally identical to IR Reflection-Absorption Spectroscopy (IRRAS), and therefore, the methodology developed for this IR technique can be applied in the UV-visible region. UVRAS can be applied to air-solid, air-liquid or liquid-liquid interfaces. This review focuses on the use of UVRAS for studying Langmuir monolayers. We introduce the theoretical framework for a successful understanding of the UVRAS data, and we illustrate the usage of this data treatment to a previous study from our group comprising an amphiphilic porphyrin. For ultrathin films with a thickness of few nm, UVRAS produces positive or negative bands when p-polarized radiation is used, depending on the incidence angle and the orientation of dipole absorption. UVRAS technique provides highly valuable information on tilt of chromophores at the air-liquid interface, and moreover allows the determination of optical parameters. We propose UVRAS as a powerful technique to investigate the in situ optical properties of Langmuir monolayers. PMID:26385430

  5. A new on-axis micro-spectrophotometer for combining Raman, fluorescence and UV/Vis absorption spectroscopy with macromolecular crystallography at the Swiss Light Source

    PubMed Central

    Pompidor, Guillaume; Dworkowski, Florian S. N.; Thominet, Vincent; Schulze-Briese, Clemens; Fuchs, Martin R.

    2013-01-01

    The combination of X-ray diffraction experiments with optical methods such as Raman, UV/Vis absorption and fluorescence spectroscopy greatly enhances and complements the specificity of the obtained information. The upgraded version of the in situ on-axis micro-spectrophotometer, MS2, at the macromolecular crystallography beamline X10SA of the Swiss Light Source is presented. The instrument newly supports Raman and resonance Raman spectroscopy, in addition to the previously available UV/Vis absorption and fluorescence modes. With the recent upgrades of the spectral bandwidth, instrument stability, detection efficiency and control software, the application range of the instrument and its ease of operation were greatly improved. Its on-axis geometry with collinear X-ray and optical axes to ensure optimal control of the overlap of sample volumes probed by each technique is still unique amongst comparable facilities worldwide and the instrument has now been in general user operation for over two years. PMID:23955041

  6. Studies on best dose of X-ray for Hep-2 cells by using FTIR, UV-vis absorption spectroscopy and flow cytometry

    NASA Astrophysics Data System (ADS)

    Liu, Renming; Tang, Weiyue; Kang, Yipu; Si, Minzhen

    2009-08-01

    We report here the use of Fourier transform infrared spectroscopy (FTIR), ultraviolet-visible (UV-vis) absorption spectroscopy, and flow cytometry (FCM) to analysis the best dose of X-ray for human laryngeal squamous cell carcinoma cell lines (Hep-2). Our analysis indicates specific FTIR and UV-vis spectral differences between X-irradiated and normal Hep-2 cells. In addition, striking spectral differences are seen in FTIR spectra in the ratios at 2925/2958 and 1654/1542 cm -1. These two ratios of the X-irradiated cells for 8 Gy dose group with value of 1.07 ± 0.025 and 1.184 ± 0.013, respectively, were more notable (mean ± S.D., n = 5, P < 0.05) compared with that of the cells for the controls. UV-vis absorption spectra analysis shows X-ray irradiation disturbed the metabolism of phenylalanine and tyrosine intracellular, maybe, which was caused by cell cycle arrest. Spectroscopy analysis suggests 8 Gy is a better dose of X-ray for lowering the canceration degree of Hep-2 cells. Moreover, FCM analysis shows the apoptosis of X-irradiated cells depended on the radiation dose to some extent, but it was not linear. The total apoptosis ratio with value of (20.793 ± 1.133)% ( P < 0.01, n = 5) for the 12 Gy dose group was the maximum, however, the maximum apoptosis ratio per Gray (total apoptosis ratio/radiation dose) was the cells of the 2 Gy dose group with value of (4.887 ± 0.211)% ( P < 0.05, n = 5). Our data suggest that Hep-2 cells are given 2 Gy radiation of X-ray once a time, 8 Gy per week (accumulatively), the effect for lowering the canceration degree and restraining the proliferation of Hep-2 cells will be better.

  7. Characterisation of red mud by UV-vis-NIR spectroscopy.

    PubMed

    Palmer, Sara J; Reddy, B Jagannadha; Frost, Ray L

    2009-01-01

    The characterisation of red mud has been studied by diffuse reflectance spectroscopy in the UV-vis-NIR region (DRS). For the first time the ferric ion responsible for the bands has been identified from electronic spectroscopy. It contains valuable amounts of oxidised iron (Fe(3+)) and aluminium hydroxide. The NIR peak at around 11,630 cm(-1) (860 nm) with a split of two components and a pair of sharp bands near 500 nm (20000 cm(-1)) in the visible spectrum are attributed to Fe(3+) ion in distorted sixfold coordinations. The observation of identical spectral patterns (both electronic and vibrational spectra) of red mud before and after seawater neutralisation (SWN) confirmed that there is no effect of seawater neutralisation on structural cation substitutions such as Al(3+), Fe(3+), Fe(2+), Ti(3+), etc. PMID:18693065

  8. Characterisation of red mud by UV-vis-NIR spectroscopy

    NASA Astrophysics Data System (ADS)

    Palmer, Sara J.; Reddy, B. Jagannadha; Frost, Ray L.

    2009-01-01

    The characterisation of red mud has been studied by diffuse reflectance spectroscopy in the UV-vis-NIR region (DRS). For the first time the ferric ion responsible for the bands has been identified from electronic spectroscopy. It contains valuable amounts of oxidised iron (Fe 3+) and aluminium hydroxide. The NIR peak at around 11,630 cm -1 (860 nm) with a split of two components and a pair of sharp bands near 500 nm (20000 cm -1) in the visible spectrum are attributed to Fe 3+ ion in distorted sixfold coordinations. The observation of identical spectral patterns (both electronic and vibrational spectra) of red mud before and after seawater neutralisation (SWN) confirmed that there is no effect of seawater neutralisation on structural cation substitutions such as Al 3+, Fe 3+, Fe 2+, Ti 3+, etc.

  9. Fluorescence and UV-vis Spectroscopy of Synovial Fluids

    NASA Astrophysics Data System (ADS)

    Pinti, Marie J.; Stojilovic, Nenad; Kovacik, Mark W.

    2009-10-01

    Total joint arthroplasty involves replacing the worn cartilaginous surfaces of the joint with man-made materials that are designed to be biocompatible and to withstand mechanical stresses. Commonly these bearing materials consist of metallic alloys (TiAlV or CoCrMo) and UHMWPE. Following joint arthroplasty, the normal generation of micro-metallic wear debris particles that dislodge from the prosthesis has been shown to cause inflammatory aseptic osteolysis (bone loss) that ultimately results in the failure of the implant. Here we report our results on the novel use of Fluorescence and UV-vis spectroscopy to investigate the metallic content of synovial fluid specimens taken from postoperative total knee arthroplasties. Preliminary finding showed presence of alumina and chromium is some specimens. The ability to detect and monitor the wear rate of these implants could have far reaching implications in the prevention of metallic wear-debris induced osteolysis and impending implant failure.

  10. The UV/Vis absorption spectrum of matrix-isolated dichlorine peroxide, ClOOCl.

    PubMed

    von Hobe, Marc; Stroh, Fred; Beckers, Helmut; Benter, Thorsten; Willner, Helge

    2009-03-14

    UV/Vis absorption spectra of ClOOCl isolated in neon matrices were measured in the wavelength range 220-400 nm. The purity of the trapped samples was checked by infrared and UV/Vis matrix spectroscopy as well as low-temperature Raman spectroscopy. At wavelengths below 290 nm, the results agree with the UV spectrum recently published by Pope et al. [J. Phys. Chem. A, 2007, 111, 4322-4332]. However, the observed absorption in the long wavelength tail of the spectrum-relevant for polar stratospheric ozone loss-is substantially higher than reported by Pope et al. Our results suggest the existence of a ClOOCl electronic state manifold leading to an absorption band similar to those of the near UV spectrum of Cl(2). The differences to previous studies can be accounted for quantitatively by contributions to the reported absorption spectra caused by impurities. The observed band in the long wavelength tail is supported by several high-level ab initio calculations. However, questions arise concerning absolute values of the ClOOCl cross sections, an issue that needs to be revisited in future studies. With calculated photolysis rates based on our spectrum scaled to previous cross sections at the peak absorption, the known polar catalytic ozone-destruction cycles to a large extent account for the observed ozone depletion in the spring polar stratosphere. PMID:19240934

  11. Temperature-induced structural changes in putidaredoxin: a circular dichroism and UV-VIS absorption study.

    PubMed

    Reipa, Vytas; Holden, Marcia; Mayhew, Martin P; Vilker, Vincent L

    2004-06-01

    Putidaredoxin (Pdx) is an 11,400-Da iron-sulfur protein that sequentially transfers two electrons to the cytochrome P450cam during the enzymatic cycle of the stereospecific camphor hydroxylation. We report two transitions in the Pdx UV-VIS absorption and circular dichroism (CD) temperature dependencies, occurring at 16.3+/-0.5 degrees C and 28.4+/-0.5 degrees C. The 16.3 degrees C transition is attributed to the disruption of the hydrogen bonding of the active center bridging sulfur atom with cysteine 45 and alanine 46. The transition at 28.4 degrees C occurs exclusively in the Pdx(ox) at very nearly the same temperature as the earlier reported biphasicity in the redox potential. The formal potential temperature slope constancy reflects the relative stability of the concentration ratio of both oxidation states. The lower temperature transition affects both Pdx(red) and Pdx(ox) to a comparable extent, and their concentration ratio remains constant. In contrast, the 28.4 degrees C transition preferentially destabilizes Pdx(ox) thereby accelerating the formal potential negative shift and lower redox reaction entropy. There is evidence to suggest that disrupting hydrogen bonding of the iron ligating cysteines 45, 39 with residues threonine 47, serine 44, glycine 41, and serine 42 causes the 28.4 degrees C transition. The sensitivity of the UV-VIS absorption and CD spectroscopy to subtle structural protein backbone transitions is demonstrated. PMID:15158732

  12. Application of in operando UV/Vis spectroscopy in lithium-sulfur batteries.

    PubMed

    Patel, Manu U M; Dominko, Robert

    2014-08-01

    Application of UV/Vis spectroscopy for the qualitative and quantitative determination of differences in the mechanism of lithium-sulfur battery behavior is presented. With the help of catholytes prepared from chemically synthesized stoichiometric mixtures of lithium and sulfur, calibration curves for two different types of electrolyte can be constructed. First-order derivatives of UV/Vis spectra show five typical derivative peak positions in both electrolytes. In operando measurements show a smooth change in the UV/Vis spectra in the wavelength region between λ=650 and 400 nm. Derivatives are in agreement with derivative peak positions observed with catholytes. Recalculation of normalized reflections of UV/Vis spectra obtained in operando mode enable the formation of polysulfides and their concentrations to be followed. In such a way, it is possible to distinguish differences in the mechanism of polysulfide shuttling between two electrolytes and to correlate differences in capacity fading. PMID:25044737

  13. UV-Vis, infrared, and mass spectroscopy of electron irradiated frozen oxygen and carbon dioxide mixtures with water

    SciTech Connect

    Jones, Brant M.; Kaiser, Ralf I.; Strazzulla, Giovanni

    2014-02-01

    Ozone has been detected on the surface of Ganymede via observation of the Hartley band through the use of ultraviolet spectroscopy and is largely agreed upon to be formed by radiolytic processing via interaction of magnetospheric energetic ions and/or electrons with oxygen-bearing ices on Ganymede's surface. Interestingly, a clearly distinct band near 300 nm within the shoulder of the UV-Vis spectrum of Ganymede was also observed, but currently lacks an acceptable physical or chemical explanation. Consequently, the primary motivation behind this work was the collection of UV-Vis absorption spectroscopy of ozone formation by energetic electron bombardment of a variety of oxygen-bearing ices (oxygen, carbon dioxide, water) relevant to this moon as well as other solar system. Ozone was indeed synthesized in pure ices of molecular oxygen, carbon dioxide and a mixture of water and oxygen, in agreement with previous studies. The Hartley band of the ozone synthesized in these ice mixtures was observed in the UV-Vis spectra and compared with the spectrum of Ganymede. In addition, a solid state ozone absorption cross section of 6.0 ± 0.6 × 10{sup –17} cm{sup 2} molecule{sup –1} was obtained from the UV-Vis spectral data. Ozone was not produced in the irradiated carbon dioxide-water mixtures; however, a spectrally 'red' UV continuum is observed and appears to reproduce well what is observed in a large number of icy moons such as Europa.

  14. Cross-polarized optical absorption of single-walled carbon nanotubes probed by photoluminescence excitation spectroscopy, UV-Vis-IR and polarized Raman Scatterings

    NASA Astrophysics Data System (ADS)

    Maruyama, Shigeo

    2008-03-01

    Because of the depolarization effect, or so-called antenna effect, optical absorption of single-walled carbon nanotubes (SWNTs) is weak when excited by light polarized perpendicular to the nanotube axis. However, in photoluminescence (PL) excitation spectra of isolated SWNTs, PL peaks due to cross-polarized excitation can be clearly identified. By decomposing the cross-polarized component, the optical transition energy of E12 or E21 can be? measured, and the smaller exciton binding energy for perpendicular excitations is concluded [1]. Cross-polarized absorption is dominant in the absorption of a vertically aligned film of SWNTs [2] when excited from the top of the film. In our previous study, a pi-plasmon absorption at 5.25 eV was revealed in contrast to 4.5 eV for parallel excitation [3]. Resonant Raman scattering from such a film is also influenced by the cross-polarized excitation [4]. Even though a Kataura plot for the E33 and E44 range has been proposed by using such a vertically aligned film [5], polarized Raman scattering spectra reveal more complicated features in the system because of the small bundle size, typically 5-8 nanotubes [6]. References: [1] Y. Miyauchi, M. Oba, S. Maruyama, Phys. Rev. B 74 (2006) 205440. [2] Y. Murakami, S. Chiashi, Y. Miyauchi, M. Hu, M. Ogura, T. Okubo, S. Maruyama, Chem. Phys. Lett. 385 (2004) 298. [3] Y. Murakami, E. Einarsson, T. Edamura, S. Maruyama, Phys. Rev. Lett. 94 (2005) 087402. [4] Y. Murakami, S. Chiashi, E. Einarsson, S. Maruyama, Phys. Rev. B 71 (2005) 085403. [5] P. T. Araujo, S. K. Doorn, S. Kilina, S. Tretiak, E. Einarsson, S. Maruyama, H. Chacham, M. A. Pimenta, A. Jorio, Phys. Rev. Lett. 88 (2007) 067401. [6] E. Einarsson, H. Shiozawa, C. Kramberger, M. H. Ruemmeli, A. Gruneis, T. Pichler, S. Maruyama, J. Phys. Chem. C (2007) published on Web.

  15. Protonation effects on the UV/Vis absorption spectra of imatinib: A theoretical and experimental study

    NASA Astrophysics Data System (ADS)

    Grante, Ilze; Actins, Andris; Orola, Liana

    2014-08-01

    An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the formation of the extra near-UV absorption band resulted from an increase of imatinib trication concentration in the solution, while the rapid increase of the first absorption maximum could be attributed to both the formation of imatinib trication and tetracation.

  16. The Structure of p-Aminobenzoic Acid in Water: Studies Combining UV-Vis, NEXAFS and RIXS Spectroscopies

    NASA Astrophysics Data System (ADS)

    Gainar, A.; Stevens, J. S.; Suljoti, E.; Xiao, J.; Golnak, R.; Aziz, E. F.; Schroeder, S. L. M.

    2016-05-01

    NEXAFS-RIXS and home laboratory-based UV-Vis absorption spectroscopy are combined to examine the speciation and electronic structure of para-aminobenzoic acid (PABA) in aqueous solution as a function of pH. DFT and TD-DFT electronic structure calculations reproduce the experimental trends and provide a correlation between the experimental HOMO↔LUMO gap as well as the electronic transitions between molecular orbitals in the non-ionic, anionic and cationic forms of PABA.

  17. Instrumentation: Photodiode Array Detectors in UV-VIS Spectroscopy. Part II.

    ERIC Educational Resources Information Center

    Jones, Dianna G.

    1985-01-01

    A previous part (Analytical Chemistry; v57 n9 p1057A) discussed the theoretical aspects of diode ultraviolet-visual (UV-VIS) spectroscopy. This part describes the applications of diode arrays in analytical chemistry, also considering spectroelectrochemistry, high performance liquid chromatography (HPLC), HPLC data processing, stopped flow, and…

  18. Quantitative classification of cryptosporidium oocysts and giardia cysts in water using UV/vis spectroscopy

    NASA Astrophysics Data System (ADS)

    Bacon, Christina P.; Rose, J. B.; Patten, K.; Garcia-Rubio, Luis H.

    1995-05-01

    Cryptosporidium and Giardia are enteric protozoa which cause waterborne diseases. To date, the detection of these organisms in water has relied upon microscopic immunofluorescent assay technology which uses antibodies directed against the cyst and oocyst forms of the protozoa. In this paper, the uv/vis extinction spectra of aqueous dispersions of Cryptosporidium and Giardia have been studied to investigate the potential use of light scattering-spectral deconvolution techniques as a rapid method for the identification and quantification of protozoa in water. Examination of purified samples of Cryptosporidium and Giardia suggests that spectral features apparent in the short wavelength region of the uv/vis spectra contain information that may be species specific for each protozoa. The spectral characteristics, as well as the particle size analysis, determined from the same spectra, allow for the quantitative classification, identification, and possibly, the assessment of the viability of the protozoa. To further increase the sensitivity of this technique, specific antibodies direction against these organisms, labelled with FITC and rhodamine are being used. It is demonstrated that uv/vis spectroscopy provides an alternative method for the characterization of Giardia and Cryptosporidium. The simplicity and reproducibility of uv/vis spectroscopy measurements makes this technique ideally suited for the development of on-line instrumentation for the rapid detection of microorganisms in water supplies.

  19. Measurement of Heme Ruffling Changes in MhuD Using UV-vis Spectroscopy.

    PubMed

    Graves, Amanda B; Graves, Max T; Liptak, Matthew D

    2016-04-28

    For decades it has been known that an out-of-plane ruffling distortion of heme perturbs its UV-vis absorption (Abs) spectrum, but whether increased ruffling induces a red or blue shift of the Soret band has remained a topic of debate. This debate has been resolved by the spectroscopic and computational characterization of Mycobacterium tuberculosis MhuD presented here, an enzyme that converts heme, oxygen, and reducing equivalents to nonheme iron and mycobilin. W66F and W66A MhuD have been characterized using (1)H nuclear magnetic resonance, Abs, and magnetic circular dichroism spectroscopies, and the data have been used to develop an experimentally validated theoretical model of ruffled, ferric heme. The PBE density functional theory (DFT) model that has been developed accurately reproduces the observed spectral changes from wild type enzyme, and the underlying quantum mechanical origins of these ruffling-induced changes were revealed by analyzing the PBE DFT description of the electronic structure. Small amounts of heme ruffling have no influence on the energy of the Q-band and blue-shift the Soret band due to symmetry-allowed mixing of the Fe 3dxy and porphyrin a2u orbitals. Larger amounts of ruffling red-shift both the Q and Soret bands due to disruption of π-bonding within the porphyrin ring. PMID:27035523

  20. UV/VIS liquid-core optical fiber long lightpath absorption system for spectrophotometer

    NASA Astrophysics Data System (ADS)

    Wang, Wei; Wu, Guanyan; Xu, Zheng; Liao, Yuanmin; He, Qushe; Wang, Jufang; Feng, Mingzhao

    1998-08-01

    A new type of UV/VIS liquid-core optical fiber long lightpath absorption system, which was designed as an accessory and spectrum range was extended to UV with minimum wavelength 220 micrometer to compatible with conventional UV/VIS spectrophotometer, was described with high assembling precision RSD 1.4% and absorption 1 to approximately 700 cm for choice. The coupling between source light radiation and liquid-core optical fiber was tested and optimum condition was obtained. The samples introduction was presented and UV transmission spectra of optical fiber was detected. The system was applied to detect elements Cd(II), Pd(II), F-1, Cr(VI), Cu(II), Fe(II), Ti(IV), Pt(II) and medicines Carbamazipine and Vitamin E by using of 105 cm long LCOF, and sensitivities were 42 to approximately 158 times as much as those by 1 cm conventional cell in length, detection limits (3(sigma) ) 0.14 to approximately 17 ng/ml, relative errors less than 11.2%, and recoveries 94 to approximately 102%.

  1. Extraction of pigment information from near-UV vis absorption spectra of extra virgin olive oils.

    PubMed

    Domenici, Valentina; Ancora, Donatella; Cifelli, Mario; Serani, Andrea; Veracini, Carlo Alberto; Zandomeneghi, Maurizio

    2014-09-24

    This work reports a new approach to extract the maximum chemical information from the absorption spectrum of extra virgin olive oils (EVOOs) in the 390-720 nm spectral range, where "oil pigments" dominate the light absorption. Four most important pigments, i.e., two carotenoids (lutein and β-carotene) and two chlorophylls (pheophytin-a and pheophytin-b), are chosen as reference oil pigments, being present in all the reported analytical data regarding pigments of EVOOs. The method allows the quantification of the concentration values of these four pigments directly from the deconvolution of the measured absorption spectrum of EVOOs. Advantages and limits of the method and the reliability of the pigment family quantification are discussed. The main point of this work is the description of a fast and simple method to extract of such information in less than a minute, through the mathematical analysis of the UV-vis spectrum of untreated samples of oil. PMID:25178056

  2. IRRS, UV-Vis-NIR absorption and photoluminescence upconversion in Ho 3+-doped oxyfluorophosphate glasses

    NASA Astrophysics Data System (ADS)

    Karmakar, Basudeb

    2005-09-01

    Infrared reflection spectroscopic (IRRS), ultraviolet-visible-near infrared (UV-Vis-NIR) absorption and photoluminescence upconversion properties with special emphasis on the spectrochemistry of the oxyfluorophosphate (oxide incorporated fluorophosphates) glasses of the Ba(PO 3) 2-AlF 3-CaF 2-SrF 2-MgF 2-Ho 2O 3 system have been studied with different concentrations (0.1, 0.3 and 1.0 mol%) of Ho 2O 3. IRRS spectral band position and intensity of Ho 3+ ion doped oxyfluorophosphate glasses have been discussed in terms of reduced mass and force constant. UV-Vis-NIR absorption band position has been justified with quantitative calculation of nephelauxetic parameter and covalent bonding characteristics of the host. NIR to visible upconversion has been investigated by exciting at 892 nm at room temperature. Three upconverted bands originated from the 5F 3→ 5I 8, ( 5S 2, 5F 4)→ 5I 8 and 5F 5→ 5I 8 transitions have found to be centered at 491 nm (blue, medium), 543 nm (green, very strong) and 658 nm (red, weak), respectively. These bands have been justified from the evaluation of the absorption, normal (down conversion) fluorescence and excitation spectra. The upconversion processes have been explained by the excited state absorption (ESA), energy transfer (ET) and cross relaxation (CR) mechanisms involving population of the metastable (storage) energy levels by multiphonon deexcitation effect. It is evident from the IRRS study that the upconversion phenomena are expedited by the low multiphonon relaxation rate in oxyfluorophosphate glasses owing to their high intense low phonon energy (˜600 cm -1) which is very close to that of fluoride glasses (500-600 cm -1).

  3. UV/Vis Action Spectroscopy and Structures of Tyrosine Peptide Cation Radicals in the Gas Phase.

    PubMed

    Viglino, Emilie; Shaffer, Christopher J; Tureček, František

    2016-06-20

    We report the first application of UV/Vis photodissociation action spectroscopy for the structure elucidation of tyrosine peptide cation radicals produced by oxidative intramolecular electron transfer in gas-phase metal complexes. Oxidation of Tyr-Ala-Ala-Ala-Arg (YAAAR) produces Tyr-O radicals by combined electron and proton transfer involving the phenol and carboxyl groups. Oxidation of Ala-Ala-Ala-Tyr-Arg (AAAYR) produces a mixture of cation radicals involving electron abstraction from the Tyr phenol ring and N-terminal amino group in combination with hydrogen-atom transfer from the Cα positions of the peptide backbone. PMID:27159034

  4. The UV-vis absorption spectrum of the flavonol quercetin in methanolic solution: A theoretical investigation

    NASA Astrophysics Data System (ADS)

    Andrade-Filho, T.; Ribeiro, T. C. S.; Del Nero, J.

    2009-07-01

    The UV-vis absorption spectrum of the solvated quercetin molecule in methanol was investigated theoretically by means of an elegant type of QM/MM scheme better known as sequential Monte Carlo/quantum mechanics (S-MC/QM) methodology. A set of 125 uncorrelated Monte Carlo molecular liquid structures were properly selected through the autocorrelation function of the energy in order to be used in the quantum mechanical calculations. These molecular liquid structures were obtained by means of the radial and minimum distance distribution functions. A detailed account of the pattern of hydrogen bond structures obtained in this study is also available. The computed results obtained here were directly compared with the available experimental data in order to validate our theoretical model and through this comparison a very good conformity between theoretical and available experimental results was found.

  5. Synthesis of Ag clusters in microemulsions: A time-resolved UV vis and fluorescence spectroscopy study

    NASA Astrophysics Data System (ADS)

    Ledo, Ana; Martínez, F.; López-Quintela, M. A.; Rivas, J.

    2007-09-01

    The combined use of the microemulsion technique and the kinetic control allows the preparation of small silver clusters. By using UV-vis and fluorescence spectroscopy the main stages by which the clusters grow, before the formation of nanoparticles, were elucidated. Transmission electron microscopy (TEM) and scanning tunnelling microscopy (STM) were used to further characterize the samples. Two main stages were clearly identified, which are associated with: (1) the formation of Ag n clusters with n<10, which self-aggregate into one atom high 2D nanodiscs of 3.2 nm size and (2) Ag n clusters, which self-aggregate into 3D nanostructures of 1.5 nm in size. The fluorescence properties observed with both stages show that the formed clusters are small enough to display a molecule-like behaviour.

  6. Thermal edible oil evaluation by UV-Vis spectroscopy and chemometrics.

    PubMed

    Gonçalves, Rhayanna P; Março, Paulo H; Valderrama, Patrícia

    2014-11-15

    Edible oils such as colza, corn, sunflower, soybean and olive were analysed by UV-Vis spectroscopy and Multivariate Curve Resolution with Alternating Least Squares (MCR-ALS). When vegetable oils were heated at high temperatures (frying), oxidation products were formed which were harmful to human health in addition to degrading the antioxidants present, and this study aimed to evaluate tocopherol (one antioxidant present in oils) and the behaviour of oxidation products in edible oils. The MCR-ALS results showed that the degradation started at 110°C and 85°C, respectively, for sunflower and colza oils, while tocopherol concentration decreased and oxidation products increased starting at 70°C in olive oil. In soybean and corn oils, tocopherol concentration started to decrease and oxidation products increased at 50°C. The results suggested that sunflower, colza and olive oils offered more resistance to increasing temperatures, while soybean and corn oils were less resistant. PMID:24912699

  7. [Measurement of Water COD Based on UV-Vis Spectroscopy Technology].

    PubMed

    Wang, Xiao-ming; Zhang, Hai-liang; Luo, Wei; Liu, Xue-mei

    2016-01-01

    Ultraviolet/visible (UV/Vis) spectroscopy technology was used to measure water COD. A total of 135 water samples were collected from Zhejiang province. Raw spectra with 3 different pretreatment methods (Multiplicative Scatter Correction (MSC), Standard Normal Variate (SNV) and 1st Derivatives were compared to determine the optimal pretreatment method for analysis. Spectral variable selection is an important strategy in spectrum modeling analysis, because it tends to parsimonious data representation and can lead to multivariate models with better performance. In order to simply calibration models, the preprocessed spectra were then used to select sensitive wavelengths by competitive adaptive reweighted sampling (CARS), Random frog and Successive Genetic Algorithm (GA) methods. Different numbers of sensitive wavelengths were selected by different variable selection methods with SNV preprocessing method. Partial least squares (PLS) was used to build models with the full spectra, and Extreme Learning Machine (ELM) was applied to build models with the selected wavelength variables. The overall results showed that ELM model performed better than PLS model, and the ELM model with the selected wavelengths based on CARS obtained the best results with the determination coefficient (R2), RMSEP and RPD were 0.82, 14.48 and 2.34 for prediction set. The results indicated that it was feasible to use UV/Vis with characteristic wavelengths which were obtained by CARS variable selection method, combined with ELM calibration could apply for the rapid and accurate determination of COD in aquaculture water. Moreover, this study laid the foundation for further implementation of online analysis of aquaculture water and rapid determination of other water quality parameters. PMID:27228763

  8. UV-Vis spectroscopy and solvatochromism of the tyrosine kinase inhibitor AG-1478

    NASA Astrophysics Data System (ADS)

    Khattab, Muhammad; Wang, Feng; Clayton, Andrew H. A.

    2016-07-01

    The effect of twenty-one solvents on the UV-Vis spectrum of the tyrosine kinase inhibitor AG-1478 was investigated. The absorption spectrum in the range 300-360 nm consisted of two partially overlapping bands at approximately 340 nm and 330 nm. The higher energy absorption band was more sensitive to solvent and exhibited a peak position that varied from 327 nm to 336 nm, while the lower energy absorption band demonstrated a change in peak position from 340 nm to 346 nm in non-chlorinated solvents. The fluorescence spectrum of AG-1478 was particularly sensitive to solvent. The wavelength of peak intensity varied from 409 nm to 495 nm with the corresponding Stokes shift in the range of 64 nm to 155 nm (4536 cm- 1 to 9210 cm- 1). We used a number of methods to assess the relationship between spectroscopic properties and solvent properties. The detailed analysis revealed that for aprotic solvents, the peak position of the emission spectrum in wavenumber scale correlated with the polarity (dielectric constant or ET(30)) of the solvent. In protic solvents, a better correlation was observed between the hydrogen bonding power of the solvent and the position of the emission spectrum. Moreover, the fluorescence quantum yields were larger in aprotic solvents as compared to protic solvents. This analysis underscores the importance of polarity and hydrogen-bonding environment on the spectroscopic properties of AG-1478. These studies will assume relevance in understanding the interaction of AG-1478 in vitro and in vivo.

  9. Study of electron transition energies between anions and cations in spinel ferrites using differential UV-vis absorption spectra

    NASA Astrophysics Data System (ADS)

    Xue, L. C.; Wu, L. Q.; Li, S. Q.; Li, Z. Z.; Tang, G. D.; Qi, W. H.; Ge, X. S.; Ding, L. L.

    2016-07-01

    It is very important to determine electron transition energies (Etr) between anions and different cations in order to understand the electrical transport and magnetic properties of a material. Many authors have analyzed UV-vis absorption spectra using the curve (αhν)2 vs E, where α is the absorption coefficient and E(=hν) is the photon energy. Such an approach can give only two band gap energies for spinel ferrites. In this paper, using differential UV-vis absorption spectra, dα/dE vs E, we have obtained electron transition energies (Etr) between the anions and cations, Fe2+ and Fe3+ at the (A) and [B] sites and Ni2+ at the [B] sites for the (A)[B]2O4 spinel ferrite samples CoxNi0.7-xFe2.3O4 (0.0≤x≤0.3), CrxNi0.7Fe2.3-xO4 (0.0≤x≤0.3) and Fe3O4. We suggest that the differential UV-vis absorption spectra should be accepted as a general analysis method for determining electron transition energies between anions and cations.

  10. Analysis of organophosphate-Zn metalloporphyrin interactions via UV-vis spectroscopy and molecular modeling.

    PubMed

    Rompoti, A; Dalal, N; Athanasopoulos, D; Rutan, S; Helburn, R

    2015-01-25

    UV-vis absorption spectra of zinc tetraphenylporphine (ZnTPP) on interaction with six organophosphorus (OP) compounds in cyclohexane were compared using ab initio methods and the molecular and solvation ligand descriptors π(*), Vx, and σ. OPs with polarizable hydrocarbon substituents in the homologous series tri-ethyl, -pentyl, -octyl, and -phenyl phosphates and the toxicologically relevant methyl paraoxon (1a-e) each gave a red shift in the Soret band (λsor) of ZnTPP in the range of 8-10 nm. Sensitivity as ΔAsor-b/Δug OP for the spectral band of the ligand bound ZnTPP (λsor-b) decreased with increasing extent of alkyl and aromatic substitution. Calculated and combined energies for OP and ZnTPP examined as a function of distance (Å) between ligand and porphyrin center suggest increased steric crowding with increasing Vx, and aromatic content of the OP. Spectrally fitted K1:1 and ΔAsor-b/ug OP each vary exponentially with Vx/σ. Lack of a red shift in λsor-b where ZnTPP was titrated with the toxic diethyl chlorophosphate (1g) is consistent with a model in which the magnitude of ΔEsor is proportional to the donor capacity of the phosphoryl-O ligand. PMID:25108112

  11. Analysis of organophosphate-Zn metalloporphyrin interactions via UV-vis spectroscopy and molecular modeling

    NASA Astrophysics Data System (ADS)

    Rompoti, A.; Dalal, N.; Athanasopoulos, D.; Rutan, S.; Helburn, R.

    2015-01-01

    UV-vis absorption spectra of zinc tetraphenylporphine (ZnTPP) on interaction with six organophosphorus (OP) compounds in cyclohexane were compared using ab initio methods and the molecular and solvation ligand descriptors π*, Vx, and σ. OPs with polarizable hydrocarbon substituents in the homologous series tri-ethyl, -pentyl, -octyl, and -phenyl phosphates and the toxicologically relevant methyl paraoxon (1a-e) each gave a red shift in the Soret band (λsor) of ZnTPP in the range of 8-10 nm. Sensitivity as ΔAsor-b/Δug OP for the spectral band of the ligand bound ZnTPP (λsor-b) decreased with increasing extent of alkyl and aromatic substitution. Calculated and combined energies for OP and ZnTPP examined as a function of distance (Å) between ligand and porphyrin center suggest increased steric crowding with increasing Vx, and aromatic content of the OP. Spectrally fitted K1:1 and ΔAsor-b/ug OP each vary exponentially with Vx/σ. Lack of a red shift in λsor-b where ZnTPP was titrated with the toxic diethyl chlorophosphate (1g) is consistent with a model in which the magnitude of ΔEsor is proportional to the donor capacity of the phosphoryl-O ligand.

  12. UV-Vis spectroscopy and solvatochromism of the tyrosine kinase inhibitor AG-1478.

    PubMed

    Khattab, Muhammad; Wang, Feng; Clayton, Andrew H A

    2016-07-01

    The effect of twenty-one solvents on the UV-Vis spectrum of the tyrosine kinase inhibitor AG-1478 was investigated. The absorption spectrum in the range 300-360nm consisted of two partially overlapping bands at approximately 340nm and 330nm. The higher energy absorption band was more sensitive to solvent and exhibited a peak position that varied from 327nm to 336nm, while the lower energy absorption band demonstrated a change in peak position from 340nm to 346nm in non-chlorinated solvents. The fluorescence spectrum of AG-1478 was particularly sensitive to solvent. The wavelength of peak intensity varied from 409nm to 495nm with the corresponding Stokes shift in the range of 64nm to 155nm (4536cm(-1) to 9210cm(-1)). We used a number of methods to assess the relationship between spectroscopic properties and solvent properties. The detailed analysis revealed that for aprotic solvents, the peak position of the emission spectrum in wavenumber scale correlated with the polarity (dielectric constant or ET(30)) of the solvent. In protic solvents, a better correlation was observed between the hydrogen bonding power of the solvent and the position of the emission spectrum. Moreover, the fluorescence quantum yields were larger in aprotic solvents as compared to protic solvents. This analysis underscores the importance of polarity and hydrogen-bonding environment on the spectroscopic properties of AG-1478. These studies will assume relevance in understanding the interaction of AG-1478 in vitro and in vivo. PMID:27092736

  13. The color of complexes and UV-vis spectroscopy as an analytical tool of Alfred Werner's group at the University of Zurich.

    PubMed

    Fox, Thomas; Berke, Heinz

    2014-01-01

    Two PhD theses (Alexander Gordienko, 1912; Johannes Angerstein, 1914) and a dissertation in partial fulfillment of a PhD thesis (H. S. French, Zurich, 1914) are reviewed that deal with hitherto unpublished UV-vis spectroscopy work of coordination compounds in the group of Alfred Werner. The method of measurement of UV-vis spectra at Alfred Werner's time is described in detail. Examples of spectra of complexes are given, which were partly interpreted in terms of structure (cis ↔ trans configuration, counting number of bands for structural relationships, and shift of general spectral features by consecutive replacement of ligands). A more complete interpretation of spectra was hampered at Alfred Werner's time by the lack of a light absorption theory and a correct theory of electron excitation, and the lack of a ligand field theory for coordination compounds. The experimentally difficult data acquisitions and the difficult spectral interpretations might have been reasons why this method did not experience a breakthrough in Alfred Werner's group to play a more prominent role as an important analytical method. Nevertheless the application of UV-vis spectroscopy on coordination compounds was unique and novel, and witnesses Alfred Werner's great aptitude and keenness to always try and go beyond conventional practice. PMID:24983805

  14. Green biochemistry approach for synthesis of silver and gold nanoparticles using Ficus racemosa latex and their pH-dependent binding study with different amino acids using UV/Vis absorption spectroscopy.

    PubMed

    Tetgure, Sandesh R; Borse, Amulrao U; Sankapal, Babasaheb R; Garole, Vaman J; Garole, Dipak J

    2015-04-01

    Simple and eco-friendly biosynthesis approach was developed to synthesize silver nanoparticles (SNPs) and gold nanoparticles (GNPs) using Ficus racemosa latex as reducing agent. The presence of sunlight is utilized with latex and achieved the nanoparticles whose average size was in the range of 50-120 nm for SNPs and 20-50 nm for GNPs. The synthesized nanoparticles were characterized by UV/Visible absorption spectroscopy, X-ray diffraction, and field emission-scanning electron microscopy techniques toget understand the obtained nanoparticles. The pH-dependent binding studies of SNPs and GNPs with four amino acids, namely L-lysine, L-arginine, L-glutamine and glycin have been reported. PMID:25618751

  15. Detection of ibuprofen and ciprofloxacin by solid-phase extraction and UV/Vis spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhou, Zhengwei; Jiang, Jia Qian

    2012-07-01

    A simple and economic solid-phase extraction coupled with UV/Vis spectrophotometric method is described for the analysis of ibuprofen and ciprofloxacin. Following solid-phase extraction from model wastewater samples containing standard ibuprofen or ciprofloxacin, elutes were analyzed by a UV/Vis spectrophotometer at 225 nm for ibuprofen and 280 nm for ciprofloxacin. The assay was linear for both compounds with good coefficients of correlation. This method shows good recoveries for both compounds with 101.0 ± 9.8% for ibuprofen and 99.4 ± 11.8% ciprofloxacin.

  16. Instrumental Analysis in the High School Classroom: UV-Vis Spectroscopy

    ERIC Educational Resources Information Center

    Erhardt, Walt

    2007-01-01

    Note is presented on the standard lab from a second year chemistry course. The lab "Determining which of the Seven FD&C Food-Approved Dyes are Used in Making Green Skittles", familiarizes students with the operation of the CHEM2000 UV-Vis spectrophorometer.

  17. Ultra-Sensitive Instrumentation in the UV-Vis-NIR Spectral Region with Applications on Overtone Spectroscopy

    NASA Astrophysics Data System (ADS)

    Camejo, David

    Fourier transform infrared spectroscopy (FT-IR) is a technique widely used in molecular spectroscopy. Technology advancements are such that FT-IR spectrometers can measure vibrational transitions occurring well within the visible (Vis) region of the electromagnetic spectrum. High overtone transitions of C-H, N-H, and O-H can be measured in the near-infrared (NIR) and the Vis regions using long path cells. Despite the large sensitivity of the FT-IR spectrometers and the use of long path cells, the absorption intensities of these transitions are so low that commercial FT-IR spectrometers would not register the absorption bands. Phase shift cavity ring down (PS-CRD) and thermal lens spectroscopy (TLS) are ultra-sensitive instrumental absorption techniques very commonly used in our laboratory. These are very powerful techniques for the detection of weak absorptions in the NIR-Vis region. In the case of high overtone spectra, CRD is ideal for gas samples whereas TLS is great for liquid samples. In our laboratory we use FT-IR and UV-Vis spectrometers as complementary techniques to CRDS and TLS. In order to simulate conditions in the atmospheres of other planets, we couple our instruments to a low temperature cryostat. In this way, these ultra-sensitive techniques can be applied to the study of gases in the atmosphere and liquid cryo-solutions to simulate the lakes of Saturn's largest moon, Titan. This work shows the use of signal-to-noise ratios to determine the spectral quality of spectra obtained with the PS-CRD technique, particularly in situations where human eye cannot perceive the small differences. We evaluate the impact of some instrumental parameters involved in data acquisition process of the PS-CRD technique, as well as evaluate the spectral quality as a function of the On-Axis/Off-Axis position of the incoming beam. This work also introduces the use of a second pumping laser for the analysis of multi-component samples in thermal lens. The design facilitates

  18. Investigation of Antioxidant Activity of Pomegranate Juices by Means of Electron Paramagnetic Resonance and UV-Vis Spectroscopy.

    PubMed

    Kozik, Violetta; Jarzembek, Krystyna; Jędrzejowska, Agnieszka; Bąk, Andrzej; Polak, Justyna; Bartoszek, Mariola; Pytlakowska, Katarzyna

    2015-01-01

    Pomegranate fruit (Punica granatum L.) is a source of numerous phenolic compounds, and it contains flavonoids such as anthocyanins, anthocyanidins, cyanidins, catechins and other complexes of flavonoids, ellagitannins, and hydrolyzed tannins. Pomegranate juice shows antioxidant, antiproliferative, and anti-atherosclerotic properties. The antioxidant capacity (TEAC) of the pomegranate juices was measured using electron paramagnetic resonance (EPR) spectroscopy and 1,1-diphenyl-2-picrylhydrazyl (DPPH•) as a source of free radicals, and the total phenolic (TP) content was measured using UV-Vis spectroscopy. All the examined pomegranate juices exhibited relatively high antioxidant properties. The TEAC values determined by means of EPR spectroscopy using Trolox (TE) as a free radical scavenger were in the range of 463.12 to 1911.91 μmol TE/100 mL juice. The TP content measured by the Folin-Ciocalteu method, using gallic acid (GA) as a free radical scavenger, widely varied in the investigated pomegranate juice samples and ranged from 1673.62 to 5263.87 mg GA/1 L juice. The strongest antioxidant properties were observed with the fresh pomegranate juices obtained from the fruits originating from Israel, Lebanon, and Azerbaijan. Correlation analysis of numerical data obtained by means of EPR spectroscopy (TEAC) and UV-Vis spectroscopy (TP) gave correlation coefficient (r)=0.90 and determination coefficient (r2)=0.81 (P<0.05). PMID:26268964

  19. Investigation on the thermal stability of PVC filled with hydrotalcite by the UV-vis spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, Qiang; Li, Hancheng

    2008-01-01

    The thermal stability of the polyvinyl chloride (PVC) filled with hydrotalcite was studied in this paper. It was found that the stability of the PVC resin mixed with organic Sn and hydrotalcite was better than that of the PVC resin mixed with organic Sn alone. The UV-vis spectra showed that under certain heat treatment conditions, the sample without hydrotalcite embodied relatively high content of the conjugated double bonds with the chain length of about 3-5, however, the content of the conjugated double bond with the chain length of about 7 was greatly increased when the hydrotalcite was filled into the PVC resin. The hydrotalcite could inhibit the thermal degradation process of PVC resin in ionic mechanism.

  20. Uv/vis Absorption Experiments on Mass Selected Cations by Counter-Ion Introduction Into AN Inert Neon Matrix

    NASA Astrophysics Data System (ADS)

    Roehr, N. P.; Szczepanski, J.; Polfer, N. C.

    2012-06-01

    Obtaining UV/Vis absorption spectra of cations is a challenging endeavor due to the low densities that can be achieved in the gas phase. In matrix isolation, ions of interest are accumulated in a cold inert matrix of a rare gas (e.g. Argon, Neon) until sufficient concentrations are attained for direct spectroscopic characterization. Nonetheless, in order to ensure neutralization of the matrix, experimentalists often rely on non-ideal, energetic processes, such as electron emission from metal surfaces upon cation bombardment. A better method for matrix neutralization would involve co-depositing a molecular counter-ion. In this talk, a two-ion source instrument is presented, where cations and anions are deposited into a cold inert matrix. Mass-selected cation beams are generated in an electron ionization source and filtered in a quadrupole mass filter (5-10 nA mass-selected naphthalene radical cations recorded). Anion beams are generated in a chemical ionization source (20 nA SF6- recorded). Both ion beams are introduced into an octopole ion guide via a quadrupole deflector. Cations and anions can be deposited simultaneously or separately; in the latter case, alternating layers of each species can be formed. Target cations of interest include open-shell naphthalene and tetracene, for which UV/Vis absorption spectra are recorded after deposition. The counter-ion of choice is SF6-, due to the high electronegativity of SF6. J. P. Maier, et al., J. Chem. Phys. 90, 600(1989). Godbout, et al., J. Phys. Chem. 100 2892-2899(1996). P. Brechignac, et al., J. Chem. Phys. 22 7337-7347(1999). M. Vala, et al., Chem. Phys. Lett. 245 539-548(1995).

  1. Growth of block copolymer stabilized metal nanoparticles probed simultaneously by in situ XAS and UV-Vis spectroscopy.

    PubMed

    Nayak, C; Bhattacharyya, D; Jha, S N; Sahoo, N K

    2016-01-01

    The growth of Au and Pt nanoparticles from their respective chloride precursors using block copolymer-based reducers has been studied by simultaneous in situ measurement of XAS and UV-Vis spectroscopy at the energy-dispersive EXAFS beamline (BL-08) at INDUS-2 SRS at RRCAT, Indore, India. While the XANES spectra of the precursor give real-time information on the reduction process, the EXAFS spectra reveal the structure of the clusters formed at the intermediate stages of growth. The growth kinetics of both types of nanoparticles are found to be almost similar and are found to follow three stages, though the first stage of nucleation takes place earlier in the case of Au than in the case of Pt nanoparticles due to the difference in the reduction potential of the respective precursors. The first two stages of the growth of Au and Pt nanoparticles as obtained by in situ XAS measurements could be corroborated by simultaneous in situ measurement of UV-Vis spectroscopy also. PMID:26698077

  2. A comparison of antioxidative capacities of fruit juices, drinks and nectars, as determined by EPR and UV-vis spectroscopies.

    PubMed

    Bartoszek, Mariola; Polak, Justyna

    2016-01-15

    The differences in the Trolox Equivalent Antioxidant Capacity (TEAC) values at the same incubation time obtained by two different techniques: electron paramagnetic resonance (EPR) spectroscopy and ultraviolet visible (UV-vis) spectroscopy, which use the same antioxidant-free radical reaction mechanism, were determined for fruit juices, nectars and drinks. For this study, the stable free radical 1,1-Diphenyl-2-picryl-hydrazyl (DPPH(•)) was used. The antioxidant capacity was presented in Trolox Equivalents, e.g., μM trolox per 100 ml of sample. All of the studied fruit juices, drinks and nectars showed antioxidative properties. Dependencies between TEAC values and the percent fruit content and sample color were observed for the studied beverages. It was found that EPR spectroscopy is the more adequate method for determining TEAC values for these kinds of samples. PMID:26433341

  3. A comparison of antioxidative capacities of fruit juices, drinks and nectars, as determined by EPR and UV-vis spectroscopies

    NASA Astrophysics Data System (ADS)

    Bartoszek, Mariola; Polak, Justyna

    2016-01-01

    The differences in the Trolox Equivalent Antioxidant Capacity (TEAC) values at the same incubation time obtained by two different techniques: electron paramagnetic resonance (EPR) spectroscopy and ultraviolet visible (UV-vis) spectroscopy, which use the same antioxidant-free radical reaction mechanism, were determined for fruit juices, nectars and drinks. For this study, the stable free radical 1,1-Diphenyl-2-picryl-hydrazyl (DPPH•) was used. The antioxidant capacity was presented in Trolox Equivalents, e.g., μM trolox per 100 ml of sample. All of the studied fruit juices, drinks and nectars showed antioxidative properties. Dependencies between TEAC values and the percent fruit content and sample color were observed for the studied beverages. It was found that EPR spectroscopy is the more adequate method for determining TEAC values for these kinds of samples.

  4. The translucency of dental composites investigated by UV-VIS spectroscopy

    SciTech Connect

    Dumitrescu, L. Silaghi; Pastrav, O.; Prejmerean, C.; Prodan, D.; Boboia, S.; Codruta, S.; Moldovan, M.

    2013-11-13

    Translucency is the property of a material to partially transmit and diffuse incident light, and can be described as a partial opacity or a state between complete opacity and complete transparency. The purpose of this study is to evaluate the translucency index of resin composites according to their chemical structure and to the light source used for curing. Our study was achieved on four commercial composite samples (30 mm × 2 mm) cured with two different lamps (Optilux - halogen bulb and Ultralight - LED). Measurements were made with a UV-VIS spectrophotometer, and the reflection spectrum was recorded in the 380-770 nm region on white and black, compared with a SPECTRALON standard white. For all materials cured with the LED lamp on the glossy sides, the best results were given by Tetric Evo Ceram followed by Filtek Supreme, Restacril{sup RO} and Premise. The measurements made on samples cured with an Optilux lamp, to the smooth and rough sides of the samples, revealed that the highest index of translucency is provided by Tetric Evo Ceram on the smooth side, followed by Filtek Supreme, Restacril{sup RO} and Premises. We can say that the translucency of the composites is mostly determined by the chemical composition of the material, which is observed from transmittance values recorded for each sample, and by the source of radiation applied on the sample.

  5. IRRS, UV-Vis-NIR absorption and photoluminescence upconversion in Ho{sup 3+}-doped oxyfluorophosphate glasses

    SciTech Connect

    Karmakar, Basudeb . E-mail: basudebk@cgcri.res.in

    2005-09-15

    Infrared reflection spectroscopic (IRRS), ultraviolet-visible-near infrared (UV-Vis-NIR) absorption and photoluminescence upconversion properties with special emphasis on the spectrochemistry of the oxyfluorophosphate (oxide incorporated fluorophosphates) glasses of the Ba(PO{sub 3}){sub 2}-AlF{sub 3}-CaF{sub 2}-SrF{sub 2}-MgF{sub 2}-Ho{sub 2}O{sub 3} system have been studied with different concentrations (0.1, 0.3 and 1.0 mol%) of Ho{sub 2}O{sub 3}. IRRS spectral band position and intensity of Ho{sup 3+} ion doped oxyfluorophosphate glasses have been discussed in terms of reduced mass and force constant. UV-Vis-NIR absorption band position has been justified with quantitative calculation of nephelauxetic parameter and covalent bonding characteristics of the host. NIR to visible upconversion has been investigated by exciting at 892 nm at room temperature. Three upconverted bands originated from the {sup 5}F{sub 3}{yields}{sup 5}I{sub 8} ({sup 5}S{sub 2}, {sup 5}F{sub 4}){yields}{sup 5}I{sub 8} and {sup 5}F{sub 5}{yields}{sup 5}I{sub 8} transitions have found to be centered at 491 nm (blue, medium), 543 nm (green, very strong) and 658 nm (red, weak), respectively. These bands have been justified from the evaluation of the absorption, normal (down conversion) fluorescence and excitation spectra. The upconversion processes have been explained by the excited state absorption (ESA), energy transfer (ET) and cross relaxation (CR) mechanisms involving population of the metastable (storage) energy levels by multiphonon deexcitation effect. It is evident from the IRRS study that the upconversion phenomena are expedited by the low multiphonon relaxation rate in oxyfluorophosphate glasses owing to their high intense low phonon energy ({approx}600 cm{sup -1}) which is very close to that of fluoride glasses (500-600 cm{sup -1})

  6. Predicting the Shifts of Absorption Maxima of Azulene Derivatives Using Molecular Modeling and ZINDO CI Calculations of UV-Vis Spectra

    ERIC Educational Resources Information Center

    Patalinghug, Wyona C.; Chang, Maharlika; Solis, Joanne

    2007-01-01

    The deep blue color of azulene is drastically changed by the addition of substituents such as CH[subscript 3], F, or CHO. Computational semiempirical methods using ZINDO CI are used to model azulene and azulene derivatives and to calculate their UV-vis spectra. The calculated spectra are used to show the trends in absorption band shifts upon…

  7. Data of fluorescence, UV-vis absorption and FTIR spectra for the study of interaction between two food colourants and BSA.

    PubMed

    Li, Tian; Cheng, Zhengjun; Cao, Lijun; Jiang, Xiaohui; Fan, Lei

    2016-09-01

    In this data article, the fluorescence, UV-vis absorption and FTIR spectra data of BSA-AR1/AG50 system were presented, which were used for obtaining the binding characterization (such as binding constant, binding distance, binding site, thermodynamics, and structural stability of protein) between BSA and AR1/AG50. PMID:27508228

  8. TDDFT prediction of UV-vis absorption and emission spectra of tocopherols in different media.

    PubMed

    Bakhouche, Kahina; Dhaouadi, Zoubeida; Lahmar, Souad; Hammoutène, Dalila

    2015-06-01

    We use the TDDFT/PBE0/6-31+G* method to determine the electronic absorption and emission energies, in different media, of the four forms of tocopherol, which differ by the number and the position of methyl groups on the chromanol. Geometries of the ground state S0 and the first singlet excited state S1 were optimized in the gas phase, and various solvents. The solvent effect is evaluated using an implicit solvation model (IEF-PCM). Our results are compared to the experimental ones obtained for the vitamin E content in several vegetable oils. For all forms of tocopherols, the HOMO-LUMO first vertical excitation is a π-π* transition. Gas phase and non-polar solvents (benzene and toluene) give higher absorption wavelengths than polar solvents (acetone, ethanol, methanol, DMSO, and water); this can be interpreted by a coplanarity between the O-H group and the chroman, allowing a better electronic resonance of the oxygen lone pairs and the aromatic ring, and therefore giving an important absorption wavelength, whereas the polar solvents give high emission wavelengths comparatively to gas phase and non-polar solvents. Fluorescence spectra permit the determination, the separation, and the identification of the four forms of tocopherols by a large difference in emission wavelength values. Graphical Abstract Scheme from process methodological to obtain the absorption and emission spectra for tocopherols. PMID:26026299

  9. SAXS Combined with UV-vis Spectroscopy and QELS: Accurate Characterization of Silver Sols Synthesized in Polymer Matrices

    NASA Astrophysics Data System (ADS)

    Bulavin, Leonid; Kutsevol, Nataliya; Chumachenko, Vasyl; Soloviov, Dmytro; Kuklin, Alexander; Marynin, Andrii

    2016-01-01

    The present work demonstrates a validation of small-angle X-ray scattering (SAXS) combining with ultra violet and visible (UV-vis) spectroscopy and quasi-elastic light scattering (QELS) analysis for characterization of silver sols synthesized in polymer matrices. Polymer matrix internal structure and polymer chemical nature actually controlled the sol size characteristics. It was shown that for precise analysis of nanoparticle size distribution these techniques should be used simultaneously. All applied methods were in good agreement for the characterization of size distribution of small particles (less than 60 nm) in the sols. Some deviations of the theoretical curves from the experimental ones were observed. The most probable cause is that nanoparticles were not entirely spherical in form.

  10. SAXS Combined with UV-vis Spectroscopy and QELS: Accurate Characterization of Silver Sols Synthesized in Polymer Matrices.

    PubMed

    Bulavin, Leonid; Kutsevol, Nataliya; Chumachenko, Vasyl; Soloviov, Dmytro; Kuklin, Alexander; Marynin, Andrii

    2016-12-01

    The present work demonstrates a validation of small-angle X-ray scattering (SAXS) combining with ultra violet and visible (UV-vis) spectroscopy and quasi-elastic light scattering (QELS) analysis for characterization of silver sols synthesized in polymer matrices. Polymer matrix internal structure and polymer chemical nature actually controlled the sol size characteristics. It was shown that for precise analysis of nanoparticle size distribution these techniques should be used simultaneously. All applied methods were in good agreement for the characterization of size distribution of small particles (less than 60 nm) in the sols. Some deviations of the theoretical curves from the experimental ones were observed. The most probable cause is that nanoparticles were not entirely spherical in form. PMID:26815604

  11. Solvatochromic Shifts in UV-Vis Absorption Spectra: The Challenging Case of 4-Nitropyridine N-Oxide.

    PubMed

    Budzák, Šimon; Laurent, Adéle D; Laurence, Christian; Medved', Miroslav; Jacquemin, Denis

    2016-04-12

    4-Nitropyridine N-oxide is a well-known molecular probe for which the experimental UV/vis absorption spectrum has been measured in a large number of solvents. Previous measurements and their analyses suggest a dominant role of the solvent hydrogen-bond donation (HBD) capability in the solvatochromic shifts measured for the absorption spectra. Herein, we analyze these solvatochromic effects using a series of complementary approaches, including empirical solvent parameters, high-level calculation of the excited-state dipole and polarizability, several flavors of the polarizable continuum model, as well as dynamics using an effective fragment potential (EFP) description of the solvent molecules. First, applying a recently proposed set of solvent parameters, we show the importance of dispersion interactions for non-HBD solvents. This statement confronts advanced coupled-cluster and multireference calculations of dipole moments and polarizabilities of both the ground and excited states in gas phase. We further address the pros and cons of implicit solvent models combined to time-dependent density functional theory (TD-DFT) in describing the solvents effects for all (HBD and non-HBD) media, the simplest linear-response approach turning out to be the most adequate. Finally, we show that the explicit TD-DFT/EFP2 models work correctly for HBD molecules and allow for restoration of the main experimental trends. PMID:26967198

  12. Assessing pearl quality using reflectance UV-Vis spectroscopy: does the same donor produce consistent pearl quality?

    PubMed

    Mamangkey, Noldy Gustaf F; Agatonovic, Snezana; Southgate, Paul C

    2010-01-01

    Two groups of commercial quality ("acceptable") pearls produced using two donors, and a group of "acceptable" pearls from other donors were analyzed using reflectance UV-Vis spectrophotometry. Three pearls with different colors produced by the same donor showed different absorption spectra. Cream and gold colored pearls showed a wide absorption from 320 to about 460 nm, while there was just slight reflectance around 400 nm by the white pearl with a pink overtone. Cream and gold pearls reached a reflectance peak at 560 to 590 nm, while the white pearl with pink overtone showed slightly wider absorption in this region. Both cream and gold pearls showed an absorption peak after the reflectance peak, at about 700 nm for the cream pearl and 750 nm for the gold pearl. Two other pearls produced by the same donor (white with cream overtone and cream with various overtones) showed similar spectra, which differed in their intensity. One of these pearls had very high lustre and its spectrum showed a much higher percentage reflectance than the second pearl with inferior lustre. This result may indicate that reflectance is a useful quantitative indicator of pearl lustre. The spectra of two white pearls resulting from different donors with the same color nacre (silver) showed a reflectance at 260 nm, followed by absorption at 280 nm and another reflectance peak at 340 nm. After this peak the spectra for these pearls remained flat until a slight absorption peak around 700 nm. Throughout the visible region, all white pearls used in this study showed similar reflectance spectra although there were differences in reflectance intensity. Unlike the spectral results from white pearls, the results from yellow and gold pearls varied according to color saturation of the pearl. The results of this study show that similarities between absorption and reflectance spectra of cultured pearls resulting from the same saibo donor are negligible and could not be detected with UV-Vis

  13. Multi-state extrapolation of UV/Vis absorption spectra with QM/QM hybrid methods

    NASA Astrophysics Data System (ADS)

    Ren, Sijin; Caricato, Marco

    2016-05-01

    In this work, we present a simple approach to simulate absorption spectra from hybrid QM/QM calculations. The goal is to obtain reliable spectra for compounds that are too large to be treated efficiently at a high level of theory. The present approach is based on the extrapolation of the entire absorption spectrum obtained by individual subcalculations. Our program locates the main spectral features in each subcalculation, e.g., band peaks and shoulders, and fits them to Gaussian functions. Each Gaussian is then extrapolated with a formula similar to that of ONIOM (Our own N-layered Integrated molecular Orbital molecular Mechanics). However, information about individual excitations is not necessary so that difficult state-matching across subcalculations is avoided. This multi-state extrapolation thus requires relatively low implementation effort while affording maximum flexibility in the choice of methods to be combined in the hybrid approach. The test calculations show the efficacy and robustness of this methodology in reproducing the spectrum computed for the entire molecule at a high level of theory.

  14. Multi-state extrapolation of UV/Vis absorption spectra with QM/QM hybrid methods.

    PubMed

    Ren, Sijin; Caricato, Marco

    2016-05-14

    In this work, we present a simple approach to simulate absorption spectra from hybrid QM/QM calculations. The goal is to obtain reliable spectra for compounds that are too large to be treated efficiently at a high level of theory. The present approach is based on the extrapolation of the entire absorption spectrum obtained by individual subcalculations. Our program locates the main spectral features in each subcalculation, e.g., band peaks and shoulders, and fits them to Gaussian functions. Each Gaussian is then extrapolated with a formula similar to that of ONIOM (Our own N-layered Integrated molecular Orbital molecular Mechanics). However, information about individual excitations is not necessary so that difficult state-matching across subcalculations is avoided. This multi-state extrapolation thus requires relatively low implementation effort while affording maximum flexibility in the choice of methods to be combined in the hybrid approach. The test calculations show the efficacy and robustness of this methodology in reproducing the spectrum computed for the entire molecule at a high level of theory. PMID:27179466

  15. Micro-spectroscopy system based on common inverted microscope to measure UV-VIS spectra of a micro-area

    NASA Astrophysics Data System (ADS)

    Yang, Ailing; Zhang, Jinliang; Ren, Weiwei; Tang, Mingming

    2009-05-01

    For measuring UV-VIS spectra of a micro-area, an upright triocular UV microscope has to be generally used and reequipped by the user. This greatly increased the cost of the experimental system and might make the microscope lose the function of taking a photograph. In this paper, a new micro-spectroscopy system is established for measuring fluorescence of a micro-area. This system includes in a reflective microscope objective(RMO), a fiber cable, a microlens, a 3D adjustable fiber-microlens-microscope adaptor(FMMA), a fluorescence meter and a common inverted fluorescence microscope(IFM). The cheap and common IFM replaced an expensive UV upright microscope and no need to rebuild the microscope itself. Except for the FMMA, all the other elements are standard products. All elements are easily integrated into a whole, so the cost of the system is greatly decreased. The space resolution of this system is 2μm. This system can be used to localize a micro-area, excite it with a monochromatic light, take a photograph of it, collect wake fluorescence of it and measure its UV-VIS spectra. This system is stable and has a high sensitivity. It is promising to measure the fluorescence of a mineral grain, the organic matters in a micro-fracture, or a single fluid inclusion. Because it used an IFM, it can also to be used to the biology samples, such as cell or bio-inclusion. We used this system to measure the UVVIS spectrum of oils in a single micro-fracture of a mineral slice and the spectra of a single mineral grain in a mineral slice.

  16. Teaching UV-Vis Spectroscopy with a 3D-Printable Smartphone Spectrophotometer

    ERIC Educational Resources Information Center

    Grasse, Elise K.; Torcasio, Morgan H.; Smith, Adam W.

    2016-01-01

    Visible absorbance spectroscopy is a widely used tool in chemical, biochemical, and medical laboratories. The theory and methods of absorbance spectroscopy are typically introduced in upper division undergraduate chemistry courses, but could be introduced earlier with the right curriculum and instrumentation. A major challenge in teaching…

  17. UV-Vis Spectroscopy as a Tool for Safeguards; Instrumentation installation and fundamental data collection

    SciTech Connect

    Smith, Nicholas A.; Krebs, John F.; Hebden, Andrew S.

    2015-09-20

    Two spectrophotometric process monitors, one optimized for high concentration (approximately 10 g/L) and one for trace levels (approximately 10 ppm),were developed at Argonne and installed at the SRS H-Canyon facility for field testing. These systems were built of Commercial-Off-The-Shelf components utilizing a custom, facility-specific hardware interface. The systems directly provide a qualitative measurement of process chemistry (i.e. valence state). With appropriate calibrations the systems could provide quantitative data. Laboratory tests were performed to determine the spectrophotometric molar absorptivity coefficients for relevant actinide and transition metals of interest.

  18. Identification of different species of Bacillus isolated from Nisargruna Biogas Plant by FTIR, UV-Vis and NIR spectroscopy

    NASA Astrophysics Data System (ADS)

    Ghosh, S. B.; Bhattacharya, K.; Nayak, S.; Mukherjee, P.; Salaskar, D.; Kale, S. P.

    2015-09-01

    Definitive identification of microorganisms, including pathogenic and non-pathogenic bacteria, is extremely important for a wide variety of applications including food safety, environmental studies, bio-terrorism threats, microbial forensics, criminal investigations and above all disease diagnosis. Although extremely powerful techniques such as those based on PCR and microarrays exist, they require sophisticated laboratory facilities along with elaborate sample preparation by trained researchers. Among different spectroscopic techniques, FTIR was used in the 1980s and 90s for bacterial identification. In the present study five species of Bacillus were isolated from the aerobic predigester chamber of Nisargruna Biogas Plant (NBP) and were identified to the species level by biochemical and molecular biological (16S ribosomal DNA sequence) methods. Those organisms were further checked by solid state spectroscopic absorbance measurements using a wide range of electromagnetic radiation (wavelength 200 nm to 25,000 nm) encompassing UV, visible, near Infrared and Infrared regions. UV-Vis and NIR spectroscopy was performed on dried bacterial cell suspension on silicon wafer in specular mode while FTIR was performed on KBr pellets containing the bacterial cells. Consistent and reproducible species specific spectra were obtained and sensitivity up to a level of 1000 cells was observed in FTIR with a DTGS detector. This clearly shows the potential of solid state spectroscopic techniques for simple, easy to implement, reliable and sensitive detection of bacteria from environmental samples.

  19. Analysis of bacterial growth by UV/Vis spectroscopy and laser reflectometry

    NASA Astrophysics Data System (ADS)

    Peña-Gomar, Mary Carmen; Viramontes-Gamboa, Gonzalo; Peña-Gomar, Grethel; Ortiz Gutiérrez, Mauricio; Hernández Ramírez, Mariano

    2012-10-01

    This work presents a preliminary study on an experimental analysis of the lactobacillus bacterial growth in liquid medium with and without the presence of silver nanoparticles. The study aims to quantify the bactericidal effect of nanoparticles. Quantification of bacterial growth at different times was analyzed by spectroscopy UV/visible and laser reflectometry near the critical angle. From these two techniques the best results were obtained by spectroscopy, showing that as the concentration of silver nanoparticles increases, it inhibits the growth of bacteria, it only grows 63% of the population. Regarding Laser Reflectometry, the variation of reflectance near the critical angle is measured in real time. The observed results at short times are reasonable, since they indicate a gradual growth of the bacteria and the stabilization stage of the population. But at long time, the observed results show abrupt changes caused by temperature effects. The bacteria were isolated from samples taken from commercial yougurth, and cultured in MRS broth at pH 6.5, and controlled with citric acid and constant temperature of 32 °C. Separately, silver nanoparticles were synthesized at 3 °C from aqueous solutions of 1.0 mM silver nitrate and chemically reduced with sodium borohydride to 2.0 mM, with magnetic stirring.

  20. UV-VIS Absorption Spectra of Molten AgCl and AgBr and of their Mixtures with Group I and II Halide Salts

    NASA Astrophysics Data System (ADS)

    Greening, Giorgio G. W.

    2015-10-01

    The UV-VIS absorption spectra of (Ag1-X[Li-Cs, Ba]X)Cl and of (Ag1-X[Na, K, Cs]X)Br at 823 K at the concentrations X=0.0, 0.1, 0.2 have been measured. The findings show that on adding the respective halides to molten silver chloride and silver bromide, shifts of the fundamental absorption edge to shorter wavelengths result. A correlation between the observed shifts and the expansion of the silver sub-lattice is found, which is valid for both silver halide systems studied in this work.

  1. Use of UV-vis-NIR spectroscopy to monitor label-free interaction between molecular recognition elements and erythropoietin on a gold-coated polycarbonate platform.

    PubMed

    Citartan, Marimuthu; Gopinath, Subash C B; Tominaga, Junji; Chen, Yeng; Tang, Thean-Hock

    2014-08-01

    Label-free-based detection is pivotal for real-time monitoring of biomolecular interactions and to eliminate the need for labeling with tags that can occupy important binding sites of biomolecules. One simplest form of label-free-based detection is ultraviolet-visible-near-infrared (UV-vis-NIR) spectroscopy, which measure changes in reflectivity as a means to monitor immobilization and interaction of biomolecules with their corresponding partners. In biosensor development, the platform used for the biomolecular interaction should be suitable for different molecular recognition elements. In this study, gold (Au)-coated polycarbonate was used as a platform and as a proof-of-concept, erythropoietin (EPO), a doping substance widely abused by the athletes was used as the target. The interaction of EPO with its corresponding molecular recognition elements (anti-EPO monoclonal antibody and anti-EPO DNA aptamer) is monitored by UV-vis-NIR spectroscopy. Prior to this, to show that UV-vis-NIR spectroscopy is a suitable method for measuring biomolecular interaction, the interaction between biotin and streptavidin was demonstrated via this strategy and reflectivity of this interaction decreased by 25%. Subsequent to this, interaction of the EPO with anti-EPO monoclonal antibody and anti-EPO DNA aptamer resulted in the decrease of reflectivity by 5% and 10%, respectively. The results indicated that Au-coated polycarbonate could be an ideal biosensor platform for monitoring biomolecular interactions using UV-vis-NIR spectroscopy. A smaller version of the Au-coated polycarbonate substrates can be derived from the recent set-up, to be applied towards detecting EPO abuse among atheletes. PMID:24881539

  2. Investigation of the azo-hydrazone tautomeric equilibrium in an azo dye involving the naphthalene moiety by UV-vis spectroscopy and quantum chemistry

    NASA Astrophysics Data System (ADS)

    Ünal, Arslan; Eren, Bilge; Eren, Erdal

    2013-10-01

    Photophysical properties of the azo-hydrazone tautomerism of Eriochrome Blue Black B (1-(1-hydroxy-2-naphthylazo)-2-naphthol-4-sulphonic acid) in DMF, MeCN and water were investigated using UV-visible spectroscopy and quantum chemical calculations. The optimized molecular structure parameters, relative energies, mole fractions, electronic absorption spectra and HOMO-LUMO energies for possible stable tautomeric forms of EBB were theoretically calculated by using hybrid density functional theory, (B3LYP) methods with 6-31G(d) basis set level and polarizable continuum model (PCM) for solvation effect. The effects of varying pH-, dye concentration-, solvent-, temperature-, and time-dependences on the UV-vis spectra of Eriochrome Blue Black B were also investigated experimentally. The calculations showed that the dye exhibited acid-base, azo-hydrazone and aggregate equilibria in DMF solution, while the most probably preferred form in MeCN solution was azo form. Thermodynamic parameters of dimerization reaction in DMF solution proved that entropy was the driving force of this reaction.

  3. DFT/TDDFT investigation on the chemical reactivities, aromatic properties, and UV-Vis absorption spectra of 1-butoxy-4-methoxybenzenepillar[5]arene constitutional isomers.

    PubMed

    Zhang, Jian; Ren, Shuqing

    2016-09-01

    We investigate the chemical reactivities, aromatic properties, and UV-Vis absorption spectra of four constitutional isomers of 1-butoxy-4-methoxybenzenepillar[5]arene with the DFT and TDDFT methods. These characteristics in the gas and solvent phases are discussed on the basis of electronic energy, the highest occupied molecular orbital energy, electrophilicity, global hardness, chemical potential, and nucleus-independent chemical shift. The out-of-plane component of the NICS values reveals that there is a great contrast between aromatic rings of the isomer and benzene. The most intense wavelengths of BMpillar[5]arenes are all made up of delocalized-delocalized π → π* transition. PMID:27535850

  4. Thermodynamic Modeling of Poorly Complexing Metals in Concentrated Electrolyte Solutions: An X-Ray Absorption and UV-Vis Spectroscopic Study of Ni(II) in the NiCl2-MgCl2-H2O System

    PubMed Central

    Zhang, Ning; Brugger, Joël; Etschmann, Barbara; Ngothai, Yung; Zeng, Dewen

    2015-01-01

    Knowledge of the structure and speciation of aqueous Ni(II)-chloride complexes is important for understanding Ni behavior in hydrometallurgical extraction. The effect of concentration on the first-shell structure of Ni(II) in aqueous NiCl2 and NiCl2-MgCl2 solutions was investigated by Ni K edge X-ray absorption (XAS) and UV-Vis spectroscopy at ambient conditions. Both techniques show that no large structural change (e.g., transition from octahedral to tetrahedral-like configuration) occurs. Both methods confirm that the Ni(II) aqua ion (with six coordinated water molecules at RNi-O = 2.07(2) Å) is the dominant species over the whole NiCl2 concentration range. However, XANES, EXAFS and UV-Vis data show subtle changes at high salinity (> 2 mol∙kg-1 NiCl2), which are consistent with the formation of small amounts of the NiCl+ complex (up to 0.44(23) Cl at a Ni-Cl distance of 2.35(2) Å in 5.05 mol∙kg-1 NiCl2) in the pure NiCl2 solutions. At high Cl:Ni ratio in the NiCl2-MgCl2-H2O solutions, small amounts of [NiCl2]0 are also present. We developed a speciation-based mixed-solvent electrolyte (MSE) model to describe activity-composition relationships in NiCl2-MgCl2-H2O solutions, and at the same time predict Ni(II) speciation that is consistent with our XAS and UV-Vis data and with existing literature data up to the solubility limit, resolving a long-standing uncertainty about the role of chloride complexing in this system. PMID:25885410

  5. Analysis of pure tar substances (polycyclic aromatic hydrocarbons) in the gas stream using ultraviolet visible (UV-Vis) spectroscopy and multivariate curve resolution (MCR).

    PubMed

    Weide, Tobias; Guschin, Viktor; Becker, Wolfgang; Koelle, Sabine; Maier, Simon; Seidelt, Stephan

    2015-01-01

    The analysis of tar, mostly characterized as polycyclic aromatic hydrocarbons (PAHs), describes a topic that has been researched for years. An online analysis of tar in the gas stream in particular is needed to characterize the tar conversion or formation in the biomass gasification process. The online analysis in the gas is carried out with ultraviolet-visible (UV-Vis) spectroscopy (190-720 nm). This online analysis is performed with a measuring cell developed by the Fraunhofer Institute for Chemical Technology (ICT). To this day, online tar measurements using UV-Vis spectroscopy have not been carried out in detail. Therefore, PAHs are analyzed as follows. The measurements are split into different steps. The first step to prove the online method is to vaporize single tar substances. These experiments show that a qualitative analysis of PAHs in the gas stream with the used measurement setup is possible. Furthermore, it is shown that the method provides very exact results, so that a differentiation of various PAHs is possible. The next step is to vaporize a PAH mixture. This step consists of vaporizing five pure substances almost simultaneously. The interpretation of the resulting data is made using a chemometric interpretation method, the multivariate curve resolution (MCR). The verification of the calculated results is the main aim of this experiment. It has been shown that the tar mixture can be analyzed qualitatively and quantitatively (in arbitrary units) in detail using the MCR. Finally it is the main goal of this paper to show the first steps in the applicability of the UV-Vis spectroscopy and the measurement setup on online tar analysis in view of characterizing the biomass gasification process. Due to that, the gasification plant (at the laboratory scale), developed and constructed by the Fraunhofer ICT, has been used to vaporize these substances. Using this gasification plant for the experiments enables the usage of the measurement setup also for the

  6. Robust and economical multi-sample, multi-wavelength UV/vis absorption and fluorescence detector for biological and chemical contamination

    NASA Astrophysics Data System (ADS)

    Lu, Peter J.; Hoehl, Melanie M.; Macarthur, James B.; Sims, Peter A.; Ma, Hongshen; Slocum, Alexander H.

    2012-09-01

    We present a portable multi-channel, multi-sample UV/vis absorption and fluorescence detection device, which has no moving parts, can operate wirelessly and on batteries, interfaces with smart mobile phones or tablets, and has the sensitivity of commercial instruments costing an order of magnitude more. We use UV absorption to measure the concentration of ethylene glycol in water solutions at all levels above those deemed unsafe by the United States Food and Drug Administration; in addition we use fluorescence to measure the concentration of d-glucose. Both wavelengths can be used concurrently to increase measurement robustness and increase detection sensitivity. Our small robust economical device can be deployed in the absence of laboratory infrastructure, and therefore may find applications immediately following natural disasters, and in more general deployment for much broader-based testing of food, agricultural and household products to prevent outbreaks of poisoning and disease.

  7. Structure and electronic properties of Dy@C 82 studied by UV-VIS absorption, X-ray powder diffraction and XAFS

    NASA Astrophysics Data System (ADS)

    Iida, S.; Kubozono, Y.; Slovokhotov, Y.; Takabayashi, Y.; Kanbara, T.; Fukunaga, T.; Fujiki, S.; Emura, S.; Kashino, S.

    2001-04-01

    Two isomers of Dy@C 82 were separated by high performance liquid chromatography (HPLC), and their UV-VIS absorption spectra were measured to characterize these isomers. The crystalline powder of Dy@C 82 was obtained by removing the solvent (toluene) at 250°C under vacuum. The X-ray diffraction pattern can be indexed with fcc crystal lattice, as that in La@C 82. The lattice constant a at 298 K, 15.86(1) Å, is close to that of La@C 82, 15.78 Å. The distances between Dy and the first and second nearest C atoms are determined to be 2.52(2) and 2.86(2) Å, respectively, on the basis of Dy L III-edge EXAFS. The XANES shows that the valence of the Dy atom in Dy@C 82 is +3.

  8. Effect of the solvent on the size of clay nanoparticles in solution as determined using an ultraviolet-visible (UV-Vis) spectroscopy methodology.

    PubMed

    Alin, Jonas; Rubino, Maria; Auras, Rafael

    2015-06-01

    Ultraviolet-visible (UV-Vis) spectroscopy methodology was developed and utilized for the in situ nanoscale measurement of the size of mineral clay agglomerates in various liquid suspensions. The clays studied were organomodified and unmodified montmorillonite clays (I.44p, Cloisite 93a, and PGN). The methodology was compared and validated against dynamic light scattering (DLS) analysis. The method was able to measure clay agglomerates in solvents in situations where DLS analysis was unsuccessful due to the shapes, polydispersity, and high aspect ratios of the clay particles and the complexity of the aggregates, or dispersion medium. The measured clay agglomerates in suspension were found to be in the nanometer range in the more compatible solvents, and their sizes correlated with the Hansen solubility parameter space distance between the clay modifiers and the solvents. Mass detection limits for size determination were in the range from 1 to 9 mg/L. The methodology thus provides simple, rapid, and inexpensive characterization of clays or particles in the nano- or microsize range in low concentrations in various liquid media, including complex mixtures or highly viscous fluids that are difficult to analyze with DLS. In addition, by combining UV-VIS spectroscopy with DLS it was possible to discern flocculation behavior in liquids, which otherwise could result in false size measurements by DLS alone. PMID:25955412

  9. Development of variable pathlength UV-vis spectroscopy combined with partial-least-squares regression for wastewater chemical oxygen demand (COD) monitoring.

    PubMed

    Chen, Baisheng; Wu, Huanan; Li, Sam Fong Yau

    2014-03-01

    To overcome the challenging task to select an appropriate pathlength for wastewater chemical oxygen demand (COD) monitoring with high accuracy by UV-vis spectroscopy in wastewater treatment process, a variable pathlength approach combined with partial-least squares regression (PLSR) was developed in this study. Two new strategies were proposed to extract relevant information of UV-vis spectral data from variable pathlength measurements. The first strategy was by data fusion with two data fusion levels: low-level data fusion (LLDF) and mid-level data fusion (MLDF). Predictive accuracy was found to improve, indicated by the lower root-mean-square errors of prediction (RMSEP) compared with those obtained for single pathlength measurements. Both fusion levels were found to deliver very robust PLSR models with residual predictive deviations (RPD) greater than 3 (i.e. 3.22 and 3.29, respectively). The second strategy involved calculating the slopes of absorbance against pathlength at each wavelength to generate slope-derived spectra. Without the requirement to select the optimal pathlength, the predictive accuracy (RMSEP) was improved by 20-43% as compared to single pathlength spectroscopy. Comparing to nine-factor models from fusion strategy, the PLSR model from slope-derived spectroscopy was found to be more parsimonious with only five factors and more robust with residual predictive deviation (RPD) of 3.72. It also offered excellent correlation of predicted and measured COD values with R(2) of 0.936. In sum, variable pathlength spectroscopy with the two proposed data analysis strategies proved to be successful in enhancing prediction performance of COD in wastewater and showed high potential to be applied in on-line water quality monitoring. PMID:24468377

  10. Biogenic unmodified gold nanoparticles for selective and quantitative detection of cerium using UV-vis spectroscopy and photon correlation spectroscopy (DLS).

    PubMed

    Priyadarshini, E; Pradhan, N; Panda, P K; Mishra, B K

    2015-06-15

    The ability of self-functionalized biogenic GNPs towards highly selective colorimetric detection of rare earth element cerium is being reported for the first time. GNPs underwent rapid aggregation on addition of cerium indicated by red shift of SPR peak followed by complete precipitation. Hereby, this concept of co-ordination of cerium ions onto the GNP surface has been utilized for detection of cerium. The remarkable capacity of GNPs to sensitively detect Ce without proves beneficial compared to previous reports of colorimetric sensing. MDL was 15 and 35 ppm by DLS and UV-vis spectroscopy respectively, suggesting DLS to be highly sensitive and a practical alternative in ultrasensitive detection studies. The sensing system showed a good linear fit favouring feasible detection of cerium in range of 2-50 ppm. Similar studies further showed the superior selectivity of biogenic GNPs compared to chemically synthesized counterparts. The sensing system favours on-site analysis as it overcomes need of complex instrumentation, lengthy protocols and surface modification of GNP. PMID:25643600

  11. Stratospheric OClO and NO2 measured by groundbased UV/Vis-spectroscopy in Greenland in January and February 1990 and 1991

    NASA Technical Reports Server (NTRS)

    Roth, A.; Perner, D.

    1994-01-01

    Groundbased UV/Vis-spectroscopy of zenith scattered sunlight was performed at Sondre Stromfjord (Greenland) during Jan/Feb 1990 and Jan/Feb 1991. Considerable amounts of OClO were observed during both campaigns. Maximum OClO vertical column densities at 92 deg solar zenith angle (SZA) were 7.4 x 10(exp 13) molec/sq cm in 1990 and 5.7 x 10(exp 13) molec/sq cm in 1991 (chemical enhancement is included in the calculation of the air mass factor (AMF)). A threshold seems to exist for OClO detection: OClO was detected on every day when the potential vorticity at the 475 K level of potential temperature was higher than 35 x 10(exp -6)Km(exp 2)kg(exp -1)s(exp -1). NO2 vertical columns lower than 1 x 10(exp 15) molec/sq cm were frequently observed in both winters.

  12. Thermal transformation of bioactive caffeic acid on fumed silica seen by UV-Vis spectroscopy, thermogravimetric analysis, temperature programmed desorption mass spectrometry and quantum chemical methods.

    PubMed

    Kulik, Tetiana V; Lipkovska, Natalia O; Barvinchenko, Valentyna M; Palyanytsya, Borys B; Kazakova, Olga A; Dudik, Olesia O; Menyhárd, Alfréd; László, Krisztina

    2016-05-15

    Thermochemical studies of hydroxycinnamic acid derivatives and their surface complexes are important for the pharmaceutical industry, medicine and for the development of technologies of heterogeneous biomass pyrolysis. In this study, structural and thermal transformations of caffeic acid complexes on silica surfaces were studied by UV-Vis spectroscopy, thermogravimetric analysis, temperature programmed desorption mass spectrometry (TPD MS) and quantum chemical methods. Two types of caffeic acid surface complexes are found to form through phenolic or carboxyl groups. The kinetic parameters of the chemical reactions of caffeic acid on silica surface are calculated. The mechanisms of thermal transformations of the caffeic chemisorbed surface complexes are proposed. Thermal decomposition of caffeic acid complex chemisorbed through grafted ester group proceeds via three parallel reactions, producing ketene, vinyl and acetylene derivatives of 1,2-dihydroxybenzene. Immobilization of phenolic acids on the silica surface improves greatly their thermal stability. PMID:26939077

  13. Selective Alcohol Oxidation by a Copper TEMPO Catalyst: Mechanistic Insights by Simultaneously Coupled Operando EPR/UV-Vis/ATR-IR Spectroscopy.

    PubMed

    Rabeah, Jabor; Bentrup, Ursula; Stößer, Reinhard; Brückner, Angelika

    2015-09-28

    The first coupled operando EPR/UV-Vis/ATR-IR spectroscopy setup for mechanistic studies of gas-liquid phase reactions is presented and exemplarily applied to the well-known copper/TEMPO-catalyzed (TEMPO=(2,2,6,6-tetramethylpiperidin-1-yl)oxyl) oxidation of benzyl alcohol. In contrast to previous proposals, no direct redox reaction between TEMPO and Cu(I) /Cu(II) has been detected. Instead, the role of TEMPO is postulated to be the stabilization of a (bpy)(NMI)Cu(II) -O2 (⋅-) -TEMPO (bpy=2,2'-bipyridine, NMI=N-methylimidazole) intermediate formed by electron transfer from Cu(I) to molecular O2 . PMID:26174141

  14. Nondestructive identification of dye mixtures in polyester and cotton fibers using raman spectroscopy and ultraviolet-visible (UV-Vis) microspectrophotometry.

    PubMed

    Was-Gubala, Jolanta; Starczak, Roza

    2015-01-01

    Presented in this paper is an assessment of the applicability of Raman spectroscopy and microspectrophotometry (MSP) in visible and ultraviolet light (UV-Vis) in the examination of textile fibers dyed with mixtures of synthetic dyes. Fragments of single polyester fibers, stained with ternary mixtures of disperse dyes in small mass concentrations, and fragments of single cotton fibers, dyed with binary or ternary mixtures of reactive dyes, were subjected to the study. Three types of excitation sources, 514, 633, and 785 nm, were used during Raman examinations, while the MSP study was conducted in the 200 to 800 nm range. The results indicate that the capabilities for discernment of dye mixtures are similar in the spectroscopic methods that were employed. Both methods have a limited capacity to distinguish slightly dyed polyester fiber; additionally, it was found that Raman spectroscopy enables identification of primarily the major components in dye mixtures. The best results, in terms of the quality of Raman spectra, were obtained using an excitation source from the near infrared. MSP studies led to the conclusion that polyester testing should be carried out in the range above 310 nm, while for cotton fibers there is no limitation or restriction of the applied range. Also, MSP UV-Vis showed limited possibilities for discriminatory analysis of cotton fibers dyed with a mixture of reactive dyes, where the ratio of the concentration of the main dye used in the dyeing process to minor dye was higher than four. The results presented have practical applications in forensic studies, inter alia. PMID:25588115

  15. UV/Vis/NIR Spectroelectrochemistry

    NASA Astrophysics Data System (ADS)

    Neudeck, Andreas; Marken, Frank; Compton, Richard G.

    Voltammetric techniques used in electrochemistry monitor the flow of current as a function of potential, time, and mass transport. A huge variety of different experiments are possible, giving information about reaction energies, reaction intermediates, and the kinetics of a process [1-4]. However, additional data are often required and are accessible, in particular, via in situ spectroelectrochemical approaches. By coupling a spectroscopic technique such as UV/Vis/NIR spectroscopy [5, 6] to an electrochemical experiment, a wealth of complementary information as a function of the potential, time, and mass transport is available. In a recently published book dedicated to spectroelectrochemical techniques [7] the diversity of methods and new chemical information obtained is apparent. Both spectroscopic information about short-lived unstable intermediates and spectroscopic information disentangling the composition of complex mixtures of reactants can be obtained. Figure II.6.1 shows a schematic diagram for the case of a computer-controlled potentiostat system connected to a conventional electrochemical cell (working electrode WE, reference electrode RE, counter electrode CE) and simultaneously controlling the emitter and detector of a spectrometer. This kind of experimental arrangement allows the electrochemical and the spectroscopic data to be recorded simultaneously and, therefore, in contrast to the analysis of two independent data sets, direct correlation of data as a function of time and potential is possible.

  16. P3HT:DiPBI bulk heterojunction solar cells: morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy.

    PubMed

    Winands, Thorsten; Böckmann, Marcus; Schemme, Thomas; Ly, Phong-Minh Timmy; de Jong, Djurre H; Wang, Zhaohui; Denz, Cornelia; Heuer, Andreas; Doltsinis, Nikos L

    2016-02-17

    Coarse grained molecular dynamics simulations are performed for a mixture of poly(3-hexylthiophene) (P3HT) and diperylene bisimide (DiPBI). The effect of different annealing and cooling protocols on the morphology is investigated and the resulting domain structures are analyzed. In particular, π-stacked clusters of DiPBI molecules are observed whose size decreases with increasing temperature. Domain structure and diffusivity data suggest that the DiPBI subsystem undergoes an order → disorder phase transition between 700 and 900 K. Electronic structure calculations based on density functional theory are carried out after backmapping the coarse grained model onto an atomistic force field representation built upon first principles. UV/vis absorption spectra of the P3HT:DiPBI mixture are computed using time-dependent density functional linear response theory and recorded experimentally for a spin-coated thin film. It is demonstrated that the absorption spectrum depends sensitively on the details of the amorphous structure, thus providing valuable insight into the morphology. In particular, the results show that the tempering procedure has a significant influence on the material's electronic properties. This knowledge may help to develop effective processing routines to enhance the performance of bulk heterojunction solar cells. PMID:26853376

  17. Using UV-Vis spectroscopy for simultaneous geographical and varietal classification of tea infusions simulating a home-made tea cup.

    PubMed

    Diniz, Paulo Henrique Gonçalves Dias; Barbosa, Mayara Ferreira; de Melo Milanez, Karla Danielle Tavares; Pistonesi, Marcelo Fabián; de Araújo, Mário César Ugulino

    2016-02-01

    In this work we proposed a method to verify the differentiating characteristics of simple tea infusions prepared in boiling water alone (simulating a home-made tea cup), which represents the final product as ingested by the consumers. For this purpose we used UV-Vis spectroscopy and variable selection through the Successive Projections Algorithm associated with Linear Discriminant Analysis (SPA-LDA) for simultaneous classification of the teas according to their variety and geographic origin. For comparison, KNN, CART, SIMCA, PLS-DA and PCA-LDA were also used. SPA-LDA and PCA-LDA provided significantly better results for tea classification of the five studied classes (Argentinean green tea; Brazilian green tea; Argentinean black tea; Brazilian black tea; and Sri Lankan black tea). The proposed methodology provides a simpler, faster and more affordable classification of simple tea infusions, and can be used as an alternative approach to traditional tea quality evaluation as made by skilful tasters, which is evidently partial and cannot assess geographic origins. PMID:26304362

  18. Molecular orientation of submonolayer rhodamine-6G on quartz substrates: A comparative study using reflection and transmission UV-Vis spectroscopy

    SciTech Connect

    Elking, M.D.; He, G.; Xu, Z.

    1996-10-01

    Reflection and transmission UV-Vis spectroscopy have been applied to study the molecular orientation and surface density of rhodamine-6G molecules physisorbed on optically flat quartz (SiO{sub 2}) substrates. Our results have shown that for the {ital s}-polarized excitation, the submonolayer of physisorbed rhodamine-6G dye molecules causes enhanced reflection in the wavelength region from 400 nm to 600 nm where the electronic transition takes place. For the {ital p}-polarized excitation, the reflection is enhanced when the angle of incidence is smaller than Brewster{close_quote}s angle of quartz at 55.6{degree}, and the reflection is reduced when the angle of incidence is larger than Brewster{close_quote}s angle of quartz. An independent method has been established in this paper by which the molecular orientation can be determined accurately by carrying out optical measurements in both the reflection and transmission directions. {copyright} {ital 1996 American Institute of Physics.}

  19. On-line concentration measurement for anti-solvent crystallization of β-artemether using UV-vis fiber spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, Yang; Jiang, Yanbin; Zhang, Duanke; Li, Kaixia; Qian, Yu

    2011-01-01

    Concentration monitoring is essential for quality control of crystallizations. This work establishes the technical feasibility of Ultraviolet (UV) fiber spectroscopy for on-line concentration measurement of anti-solvent crystallization of β-artemether, where ethanol was selected as solvent and water was used as anti-solvent. The orthogonal signal correction (OSC) algorithm was selected to preprocess the UV spectra, and the results showed that the wavelength shift of UV maximum absorbance of β-artemether in ethanol+water solvent mixtures can be effectively eliminated by OSC algorithm. Then models for prediction of β-artemether concentration based on Lambert-Beer law were developed, and the models were verified by comparison between the training set and the validation set, as well as its directly application to the anti-solvent crystallization process of β-artemether. The results show that the model is suitable for on-line concentration measurement of anti-solvent crystallization of β-artemether, with reasonable accuracy and precision.

  20. Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins.

    PubMed

    Fransson, Thomas; Saue, Trond; Norman, Patrick

    2016-05-10

    The influences of group 12 (Zn, Cd, Hg) metal-substitution on the valence spectra and phosphorescence parameters of porphyrins (P) have been investigated in a relativistic setting. In order to obtain valence spectra, this study reports the first application of the damped linear response function, or complex polarization propagator, in the four-component density functional theory framework [as formulated in Villaume et al. J. Chem. Phys. 2010 , 133 , 064105 ]. It is shown that the steep increase in the density of states as due to the inclusion of spin-orbit coupling yields only minor changes in overall computational costs involved with the solution of the set of linear response equations. Comparing single-frequency to multifrequency spectral calculations, it is noted that the number of iterations in the iterative linear equation solver per frequency grid-point decreases monotonously from 30 to 0.74 as the number of frequency points goes from one to 19. The main heavy-atom effect on the UV/vis-absorption spectra is indirect and attributed to the change of point group symmetry due to metal-substitution, and it is noted that substitutions using heavier atoms yield small red-shifts of the intense Soret-band. Concerning phosphorescence parameters, the adoption of a four-component relativistic setting enables the calculation of such properties at a linear order of response theory, and any higher-order response functions do not need to be considered-a real, conventional, form of linear response theory has been used for the calculation of these parameters. For the substituted porphyrins, electronic coupling between the lowest triplet states is strong and results in theoretical estimates of lifetimes that are sensitive to the wave function and electron density parametrization. With this in mind, we report our best estimates of the phosphorescence lifetimes to be 460, 13.8, 11.2, and 0.00155 s for H2P, ZnP, CdP, and HgP, respectively, with the corresponding transition

  1. Optical properties of silicon nanocrystals embedded in Si3N4 matrix measured by spectroscopic ellipsometry and UV-Vis-NIR spectroscopy

    NASA Astrophysics Data System (ADS)

    Barbé, J.; Despax, B.; Perraud, S.; Makasheva, K.

    2014-04-01

    In this paper, we report a spectroscopic ellipsometry study of the optical properties of silicon nanocrystals (Si-ncs) embedded in silicon nitride matrix. The nanocomposite thin-films were elaborated by radiofrequency plasma enhanced chemical vapor deposition from ammonia and silane precursors, followed by high temperature annealing. Bruggeman effective medium approximation combined with the Tauc-Lorentz dispersion law was found to be an appropriate model in describing the ellipsometric data, and provided a fine determination of the dielectric functions or complex permittivity of Si-ncs embedded in silicon nitride. It is shown that the dielectric functions of Si-ncs undergo a large reduction in amplitude and broadening compared to the dielectric function of the bulk crystalline Si. Consequently to the disappearance of direct transition energy E 1 and E 2, the imaginary part ɛ 2 of the dielectric function of Si-ncs exhibits a single line shape centered between E 1 and E 2. With decreasing Si-ncs size, we observe a red-shift of ɛ 2 which cannot be attributed to bandgap expansion, but is better explained by electron-phonon interactions in the case of a Si3N4 matrix with high Young modulus. According to Tauc-Lorentz dispersion law, the obtained bandgap values of Si-ncs are between 1.58 eV and 1.67 eV for Si-ncs with diameters from 4.6 nm to 3.8 nm, which is in good agreement with measurements from UV-Vis-NIR spectroscopy.

  2. FTIR and UV-vis diffuse reflectance spectroscopy studies of the wet chemical (WC) route synthesized nano-structure CoFe(2)O(4) from CoCl(2) and FeCl(3).

    PubMed

    Habibi, Mohammad Hossein; Parhizkar, Hadi Janan

    2014-06-01

    Nano-structure CoFe(2)O(4) has been fabricated by wet chemical route using CoCl2 and FeCl3 as simple precursors. The prepared nano-structure samples was calcined at 600°C and characterized by fourier transform infrared spectra (FTIR), UV-vis diffuse reflectance spectroscopy (DRS), X-ray powder diffractometry (XRD), and field emission scanning electron microscopy (FESEM). X-ray diffraction patterns confirmed the presence of the spinel phases with average crystallite sizes of 47nm. Field emission scanning electron microscopy investigations showed spherical morphology of nanoparticles with average particle size of 46nm. The FTIR spectra of CoFe(2)O(4) nanoparticles showed absorption bands at about 594cm(-1) and 401cm(-1) due to the stretching vibrations of Co-O and Fe-O respectively. Investigation of the optical properties of the produced nano-structure CoFe(2)O(4) confirmed its semiconducting properties by revealing two optical band gaps at 1.4 and 2.0eV. PMID:24637270

  3. H-aggregate analysis of P3HT thin films-Capability and limitation of photoluminescence and UV/Vis spectroscopy

    PubMed Central

    Ehrenreich, Philipp; Birkhold, Susanne T.; Zimmermann, Eugen; Hu, Hao; Kim, Kwang-Dae; Weickert, Jonas; Pfadler, Thomas; Schmidt-Mende, Lukas

    2016-01-01

    Polymer morphology and aggregation play an essential role for efficient charge carrier transport and charge separation in polymer-based electronic devices. It is a common method to apply the H-aggregate model to UV/Vis or photoluminescence spectra in order to analyze polymer aggregation. In this work we present strategies to obtain reliable and conclusive information on polymer aggregation and morphology based on the application of an H-aggregate analysis on UV/Vis and photoluminescence spectra. We demonstrate, with P3HT as model system, that thickness dependent reflection behavior can lead to misinterpretation of UV/Vis spectra within the H-aggregate model. Values for the exciton bandwidth can deviate by a factor of two for polymer thicknesses below 150 nm. In contrast, photoluminescence spectra are found to be a reliable basis for characterization of polymer aggregation due to their weaker dependence on the wavelength dependent refractive index of the polymer. We demonstrate this by studying the influence of surface characteristics on polymer aggregation for spin-coated thin-films that are commonly used in organic and hybrid solar cells. PMID:27582091

  4. H-aggregate analysis of P3HT thin films-Capability and limitation of photoluminescence and UV/Vis spectroscopy.

    PubMed

    Ehrenreich, Philipp; Birkhold, Susanne T; Zimmermann, Eugen; Hu, Hao; Kim, Kwang-Dae; Weickert, Jonas; Pfadler, Thomas; Schmidt-Mende, Lukas

    2016-01-01

    Polymer morphology and aggregation play an essential role for efficient charge carrier transport and charge separation in polymer-based electronic devices. It is a common method to apply the H-aggregate model to UV/Vis or photoluminescence spectra in order to analyze polymer aggregation. In this work we present strategies to obtain reliable and conclusive information on polymer aggregation and morphology based on the application of an H-aggregate analysis on UV/Vis and photoluminescence spectra. We demonstrate, with P3HT as model system, that thickness dependent reflection behavior can lead to misinterpretation of UV/Vis spectra within the H-aggregate model. Values for the exciton bandwidth can deviate by a factor of two for polymer thicknesses below 150 nm. In contrast, photoluminescence spectra are found to be a reliable basis for characterization of polymer aggregation due to their weaker dependence on the wavelength dependent refractive index of the polymer. We demonstrate this by studying the influence of surface characteristics on polymer aggregation for spin-coated thin-films that are commonly used in organic and hybrid solar cells. PMID:27582091

  5. Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: explicit treatment of the vibronic transitions.

    PubMed

    D'Abramo, Marco; Aschi, Massimiliano; Amadei, Andrea

    2014-04-28

    Here, we extend a recently introduced theoretical-computational procedure [M. D'Alessandro, M. Aschi, C. Mazzuca, A. Palleschi, and A. Amadei, J. Chem. Phys. 139, 114102 (2013)] to include quantum vibrational transitions in modelling electronic spectra of atomic molecular systems in condensed phase. The method is based on the combination of Molecular Dynamics simulations and quantum chemical calculations within the Perturbed Matrix Method approach. The main aim of the presented approach is to reproduce as much as possible the spectral line shape which results from a subtle combination of environmental and intrinsic (chromophore) mechanical-dynamical features. As a case study, we were able to model the low energy UV-vis transitions of pyrene in liquid acetonitrile in good agreement with the experimental data. PMID:24784250

  6. Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: Explicit treatment of the vibronic transitions

    SciTech Connect

    D’Abramo, Marco; Aschi, Massimiliano; Amadei, Andrea

    2014-04-28

    Here, we extend a recently introduced theoretical-computational procedure [M. D’Alessandro, M. Aschi, C. Mazzuca, A. Palleschi, and A. Amadei, J. Chem. Phys. 139, 114102 (2013)] to include quantum vibrational transitions in modelling electronic spectra of atomic molecular systems in condensed phase. The method is based on the combination of Molecular Dynamics simulations and quantum chemical calculations within the Perturbed Matrix Method approach. The main aim of the presented approach is to reproduce as much as possible the spectral line shape which results from a subtle combination of environmental and intrinsic (chromophore) mechanical-dynamical features. As a case study, we were able to model the low energy UV-vis transitions of pyrene in liquid acetonitrile in good agreement with the experimental data.

  7. Determination of brilliant green from fish pond water using carbon nanotube assisted pseudo-stir bar solid/liquid microextraction combined with UV-vis spectroscopy-diode array detection

    NASA Astrophysics Data System (ADS)

    Es'haghi, Zarrin; Khooni, Maliheh Ahmadi-Kalateh; Heidari, Tahereh

    2011-08-01

    This paper describes the development of a new design of hollow fiber solid/liquid phase microextraction (HF-SLPME) for determination of brilliant green (BG) residues in water fish ponds. This method consists of an aqueous donor phase and carbon nanotube reinforced organic solvent (acceptor phase) operated in direct immersion sampling mode. The multi-walled carbon nanotube dispersed in the organic solvent is held in the pores and lumen of a porous polypropylene hollow fiber. It is in contact directly with the aqueous donor phase. In this method the solid/liquid extractor phase is supported using a polypropylene hollow fiber membrane. Both ends of the hollow fiber segment are sealed with magnetic stoppers. This device is placed inside the donor solution and plays the rule of a pseudo-stir bar. It is disposable, so single use of the fiber reduces the risk of carry-over problems. Brilliant green (BG) after extraction from the aqueous samples with mentioned HF-SLPME device was determined by ultraviolet-visible spectroscopy with diode array detection (UV-vis/DAD). The absorption wavelength was set to 625 nm ( λmax). The effect of different variables on the extraction was evaluated and optimized to enhance the sensitivity and extraction efficiency of the proposed method. The calibration curve was linear in the range of 1.00-10,000 μg L -1 of BG in the initial solution with R2 = 0.979. Detection limit, based on three times the standard deviation of the blank, was 0.55 μg L -1. All experiments were carried out at room temperature (25 ± 0.5 °C).

  8. Use of High-Frequency, In-Stream, Ultraviolet-Visual (UV-vis) Spectroscopy to Characterize Organic Carbon and Nitrogen Species in Watershed Runoff

    NASA Astrophysics Data System (ADS)

    Winters, C. G.; Rowland, R. D.; Inamdar, S. P.

    2014-12-01

    Natural or anthropogenic episodic events such as snowmelt, floods, fire, insect-defoliation, pollutant spills, etc. can result in sudden and unexpected changes in runoff water quality from watersheds. Depending on the magnitude and intensity of the change, such events which are also occasionally referred to as "hot moments", can have significant ecological and environmental consequences. Measuring and recording such rapid and unexpected changes in runoff quality has always been a logistical challenge. However, the advent of in-situ, UV- and fluorescence-based spectrometers that can continuously measure water quality changes at high-frequency (minutes to hours) show considerable promise. We implemented a UV-vis spectrometer (Spectrolyser, S::CAN Inc.) to characterize the stream water quality at every 30 minutes from a small (12 ha) forested watershed located in the Piedmont region of Maryland. The spectrometer recorded the UV-Vis spectrum (200-750 nm), turbidity (NTU), nitrate-N (mgN/L), and total and dissolved organic carbon (TOC and DOC, respectively; mgC/L). To evaluate the accuracy of the sensor values, water sampling was also performed simultaneously using automated ISCO samplers for multiple storms since November 2013. Water samples have been analyzed for suspended solids, particulate and dissolved forms of organic carbon (OC), and nitrate-N. In addition, water samples were also analyzed on laboratory spectrometers to develop a variety of UV and fluorescence metrics that characterize the lability and recalcitrance of DOC. Key questions that we address here are: How reliable and accurate are the spectrometer values for dissolved and particulate species of OC and nitrate-N? How does the magnitude of the storms and the amount of suspended sediment influence the accuracy of sensor readings? Can the sensor UV-vis data provide insights into DOC character/composition similar to those derived from lab-based UV and fluorescence metrics? Addressing these questions is

  9. Submersible UV-Vis Spectroscopy for Quantifying Streamwater Organic Carbon Dynamics: Implementation and Challenges before and after Forest Harvest in a Headwater Stream

    PubMed Central

    Jollymore, Ashlee; Johnson, Mark S.; Hawthorne, Iain

    2012-01-01

    Organic material, including total and dissolved organic carbon (DOC), is ubiquitous within aquatic ecosystems, playing a variety of important and diverse biogeochemical and ecological roles. Determining how land-use changes affect DOC concentrations and bioavailability within aquatic ecosystems is an important means of evaluating the effects on ecological productivity and biogeochemical cycling. This paper presents a methodology case study looking at the deployment of a submersible UV-Vis absorbance spectrophotometer (UV-Vis spectro∷lyzer model, s∷can, Vienna, Austria) to determine stream organic carbon dynamics within a headwater catchment located near Campbell River (British Columbia, Canada). Field-based absorbance measurements of DOC were made before and after forest harvest, highlighting the advantages of high temporal resolution compared to traditional grab sampling and laboratory measurements. Details of remote deployment are described. High-frequency DOC data is explored by resampling the 30 min time series with a range of resampling time intervals (from daily to weekly time steps). DOC export was calculated for three months from the post-harvest data and resampled time series, showing that sampling frequency has a profound effect on total DOC export. DOC exports derived from weekly measurements were found to underestimate export by as much as 30% compared to DOC export calculated from high-frequency data. Additionally, the importance of the ability to remotely monitor the system through a recently deployed wireless connection is emphasized by examining causes of prior data losses, and how such losses may be prevented through the ability to react when environmental or power disturbances cause system interruption and data loss. PMID:22666002

  10. Submersible UV-Vis spectroscopy for quantifying streamwater organic carbon dynamics: implementation and challenges before and after forest harvest in a headwater stream.

    PubMed

    Jollymore, Ashlee; Johnson, Mark S; Hawthorne, Iain

    2012-01-01

    Organic material, including total and dissolved organic carbon (DOC), is ubiquitous within aquatic ecosystems, playing a variety of important and diverse biogeochemical and ecological roles. Determining how land-use changes affect DOC concentrations and bioavailability within aquatic ecosystems is an important means of evaluating the effects on ecological productivity and biogeochemical cycling. This paper presents a methodology case study looking at the deployment of a submersible UV-Vis absorbance spectrophotometer (UV-Vis spectro::lyzer model, s::can, Vienna, Austria) to determine stream organic carbon dynamics within a headwater catchment located near Campbell River (British Columbia, Canada). Field-based absorbance measurements of DOC were made before and after forest harvest, highlighting the advantages of high temporal resolution compared to traditional grab sampling and laboratory measurements. Details of remote deployment are described. High-frequency DOC data is explored by resampling the 30 min time series with a range of resampling time intervals (from daily to weekly time steps). DOC export was calculated for three months from the post-harvest data and resampled time series, showing that sampling frequency has a profound effect on total DOC export. DOC exports derived from weekly measurements were found to underestimate export by as much as 30% compared to DOC export calculated from high-frequency data. Additionally, the importance of the ability to remotely monitor the system through a recently deployed wireless connection is emphasized by examining causes of prior data losses, and how such losses may be prevented through the ability to react when environmental or power disturbances cause system interruption and data loss. PMID:22666002

  11. The Study of Energy Band Gap of Al{sub x}In{sub y}Ga{sub 1-x-y}N Quaternary Alloys Using UV-VIS Spectroscopy

    SciTech Connect

    Abid, M. A.; Hassan, H. Abu; Hassan, Z.; Ng, S. S.; Raof, N. H. Abd.; Bakhori, S. K. Mohd

    2010-07-07

    Optical characterizations have been performed on high-quality quaternary Al{sub x}In{sub y}Ga{sub 1-x-y}N thin films using UV-VIS spectroscopy at room temperature. The Al{sub x}In{sub y}Ga{sub 1-x-y}N films were grown on c-plane (0001) sapphire substrates with AlN as buffer layers using molecular beam epitaxy (MBE) technique with aluminum (Al) mole fraction x ranging from 0.0 to 0.2 and constant indium (In) mole fraction y = 0.1. The UV-VIS measurements indicated that the energy band gap of the quaternary films increases with increasing Al composition from 0.05 to 0.2. This trend is expected since the incorporation of Al increases the energy band gap of ternary In0.1Ga0.90N (3.004eV). We have also investigated the bowing parameter of the variation of energy band gaps and found it to be very sensitive on Al content. A value of b=7 eV has been obtained for our quaternary Al{sub x}In{sub y}Ga{sub 1-x-y}N alloys.

  12. Synthesis, spectroscopy (vibrational, NMR and UV-vis) studies, HOMO-LUMO and NBO analysis of 8-formyl-7-hydroxy-4-methylcoumarin by ab initio calculations

    NASA Astrophysics Data System (ADS)

    Moghanian, Hassan; Mobinikhaledi, Akbar; Monjezi, Roya

    2013-11-01

    In this work, 8-formyl-7-hydroxy-4-methylcoumarin has been synthesized and characterized by elemental analysis, FT-IR, FT Raman, 1H NMR, 13C NMR and UV-vis spectra. The molecular geometry, harmonic vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C chemical shift values of the title compound in the ground state have been calculated by using Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G(d,p) as basis set. The vibrational assignments of wave numbers were interpreted in terms of potential energy distribution (PED) analysis and the scaled B3LYP/6-311++G(d,p) results show the good agreement with the experimental values. The UV spectra of investigated compound were recorded in the region of 230-500 nm in chloroform solution. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) in gas and CHCl3 theoretically and results were compared with experimental observations. The molecular stability arising from hyperconjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. In addition, Frontier Molecular Orbitals (FMO), Molecular Electrostatic Potential (MEP) and thermodynamic properties of the studied compound such as heat capacity (C), entropy (S) and enthalpy changes (H) at different temperatures have been calculated.

  13. A novel approach in dispersive liquid-liquid microextraction based on the use of an auxiliary solvent for adjustment of density UV-VIS spectrophotometric and graphite furnace atomic absorption spectrometric determination of gold based on ion pair formation.

    PubMed

    Kocúrová, Lívia; Balogh, Ioseph S; Skrlíková, Jana; Posta, József; Andruch, Vasil

    2010-10-15

    This paper presents a novel approach to dispersive liquid-liquid microextraction (DLLME), based on the use of an auxiliary solvent for the adjustment of density. The procedure utilises a solvent system consisting of a dispersive solvent, an extraction solvent and an auxiliary solvent, which allows for the use of solvents having a density lower than that of water as an extraction solvent while preserving simple phase separation by centrifugation. The suggested approach could be an alternative to procedures described in the literature in recent months and which have been devoted to solving the same problem. The efficiency of the suggested approach is demonstrated through the determination of gold based on the formation of the ion pair [Au(CN)(2)](-) anion with Astra Phloxine (R) reagent and its extraction using the DLLME procedure with subsequent UV-VIS spectrophotometric and graphite furnace atomic absorption spectrometric detection. The optimum conditions were found to be: pH 3; 0.8 mmol L(-1) K(4)[Fe(CN)(6)]; 0.12 mmol L(-1) R; dispersive solvent, methanol; extraction solvent, toluene; auxiliary solvent, tetrachloromethane. The calibration plots were linear in the ranges 0.39-4.7 mg L(-1) and 0.5-39.4 μg L(-1) for UV-VIS and GFAAS detection, respectively; thus enables the application of the developed method in two ranges differing from one from another by three orders of magnitude. The presented approach can be applied to the development of DLLME procedures for the determination of other compounds extractable by organic solvents with a density lower than that of water. PMID:20875602

  14. The effect of a computer-based, spectrometer tutorial on chemistry students' learning in a UV/vis spectroscopy laboratory experiment

    NASA Astrophysics Data System (ADS)

    Wood, Nathan Brent

    It is common for fairly sophisticated instruments to be used in undergraduate, general chemistry, laboratory courses. Typically, these instruments are treated as incidental to the experiment: students are given extensive operating instructions, but told little or nothing about how they work, because understanding the instruments themselves is not an objective of the course. The implicit assumption is that chemical principles can be deduced simply from accurate data. However, cognitive load theory (Sweller, 1988, 2005) predicts it would be more difficult for students with limited prior knowledge to make sense of their data if they do not know how measurements made with the instruments are actually derived from their physical sample. Therefore, treating laboratory instruments as incidental may actually make it more difficult for students to learn the chemical concepts that underlie the data they collect. This experimental study was intended to determine whether a multimedia tutorial, designed to help students understand how a UV/vis spectrophotometer works, brings about any changes in performance on a laboratory experiment about food dye solutions. Working in pairs, 750 students were randomly assigned to receive either the tutorial (treatment) or an alternative task (comparison) as an introduction to an experiment that was a regular part of an undergraduate, general chemistry, laboratory course. Students' responses to all laboratory questions were collected and scored. The amount of time students spent on each laboratory task was collected as well. On average, treatment students completed many of the laboratory tasks significantly more quickly than comparison students. Treatment students typically also provided more concise responses to many of the laboratory questions. Unfortunately, no differences were found in scores on laboratory questions. Therefore, while there is evidence the tutorial helped students learn more efficiently, evidence could not be found that

  15. Substituent and solvent effects on the UV/Vis absorption spectra of 5-(4-substituted arylazo)-6-hydroxy-4-methyl-3-cyano-2-pyridones

    NASA Astrophysics Data System (ADS)

    Ušćumlić, Gordana S.; Mijin, Dusanˇ Z. ˇ; Valentić, Nataša V.; Vajs, Vlatka V.; Sušić, Biljana M.

    2004-10-01

    Absorption spectra of ten 5-(4-substituted arylazo)-6-hydroxy-4-methyl-3-cyano-2-pyridones have been recorded in fifteen solvents in the range 200-600 nm. The substituents at the phenyl nucleus are as follows: OH, OCH 3, CH 3, C 2H 5, H, Cl, Br, I, COOH and NO 2. The effects of substituents on the absorption spectra of investigated compounds are interpreted by correlation of absorption frequencies with simple Hammett equation. The effects of solvent polarity and solvent/solute hydrogen bonding interactions are analyzed by means of linear solvation energy relationships concept proposed by Kamlet and Taft. The azo-hydrazone tuatomeric equilibration is found to depend upon substituents as well as on solvents.

  16. ESIPT and photodissociation of 3-hydroxychromone in solution: photoinduced processes studied by static and time-resolved UV/Vis, fluorescence, and IR spectroscopy.

    PubMed

    Chevalier, Katharina; Grün, Anneken; Stamm, Anke; Schmitt, Yvonne; Gerhards, Markus; Diller, Rolf

    2013-11-01

    The spectral properties of fluorescence sensors such as 3-hydroxychromone (3-HC) and its derivatives are sensitive to interaction with the surrounding medium as well as to substitution. 3-HC is a prototype system for other derivatives because it is the basic unit of all flavonoides undergoing ESIPT and is not perturbed by a substituent. In this study, the elementary processes and intermediate states in the photocycle of 3-HC as well as its anion were identified and characterized by the use of static and femtosecond time-resolved spectroscopy in different solvents (methylcyclohexane, acetonitrile, ethanol, and water at different pH). Electronic absorption and fluorescence spectra and lifetimes of the intermediate states were obtained for the normal, tautomer and anionic excited state, while mid-IR vibrational spectra yielded structural information on ground and excited states of 3-HC. A high sensitivity on hydrogen-bonding perturbations was observed, leading to photoinduced anion formation in water, while in organic solvents, different processes are suggested, including slow picosecond ESIPT and contribution of the trans-structure excited state or a different stable solvation state with different direction of OH. The formation of the latter could be favored by the lack of a substituent increasing contact points for specific solute-solvent interactions at the hydroxyl group compared to substituted derivatives. The effect of substituents has to be considered for the design of future fluorescence sensors based on 3-HC. PMID:24083478

  17. Assessment of Franck-Condon Methods for Computing Vibrationally Broadened UV-vis Absorption Spectra of Flavin Derivatives: Riboflavin, Roseoflavin, and 5-Thioflavin.

    PubMed

    Karasulu, Bora; Götze, Jan Philipp; Thiel, Walter

    2014-12-01

    We address the performance of the vertical and adiabatic Franck-Condon (VFC/AFC) approaches combined with time-independent or time-dependent (TI/TD) formalisms in simulating the one-photon absorption spectra of three flavin compounds with distinct structural features. Calculations were done in the gas phase and in two solvents (water, benzene) for which experimental reference measurements are available. We utilized the independent mode displaced harmonic oscillator model without or with frequency alteration (IMDHO/IMDHO-FA) and also accounted for Duschinsky mixing effects. In the initial validation on the first excited singlet state of riboflavin, the range-separated functionals, CAM-B3LYP and ωB97xD, showed the best performance, but B3LYP also gave a good compromise between peak positions and spectral topology. Large basis sets were not mandatory to obtain high-quality spectra for the selected systems. The presence of a symmetry plane facilitated the computation of vibrationally broadened spectra, since different FC variants yield similar results and the harmonic approximation holds rather well. Compared with the AFC approach, the VFC approach performed equally well or even better for all three flavins while offering several advantages, such as avoiding error-prone geometry optimization procedures on excited-state surfaces. We also explored the advantages of curvilinear displacements and of a Duschinsky treatment for the AFC spectra in cases when a rotatable group is present on the chromophore. Taken together, our findings indicate that the combination of the VFC approach with the TD formalism and the IMDHO-FA model offers the best overall performance. PMID:26583238

  18. On the influence of wavelength-dependent light scattering on the UV-VIS absorption spectra of oxygen-based minerals: a study on silicate glass ceramics as model substances

    NASA Astrophysics Data System (ADS)

    Khomenko, V. M.; Langer, K.; Wirth, R.

    The Mie scattering theory shows that the presence of randomly distributed submicroscopic inclusions with narrow size distribution and a refractive index ni in a matrix with different refractive index nm may give rise to a λ-dependent, band-like scattering (e.g., Kortüm 1969). Intensity and spectral position of this scattering depend on a combination of several independent parameters, such as size and number of inclusions, their form and ni/nm ratio (Kortüm 1969). Recently, it was confirmed that at a certain inclusion size and ni/nm ratio the scattering bands can contribute to the UV-edge in the electronic absorption spectra of garnets, influencing their colour (Khomenko et al. 2001). In natural minerals, however, it is impossible to differentiate between individual influence on scattering of the above mentioned parameters because of complex and interconnected variations in number, size and type of inclusions. Additionally, in most natural minerals variable amounts of transition metal ions are present. They may cause UV-VIS absorption due to ligand to metal charge transfer (LMCT) in the same region where band-like scattering may occur (Khomenko et al. 2001). At least some of these difficulties may be avoided in the case of some glass ceramics where number and size of crystalline microinclusions can be controlled by varying ceramization conditions such that fine-grained homogeneous microstructures are formed (e.g., James 1982; Petzoldt and Pannhorst 1991). Thus, glass ceramics of known composition, containing different amounts of microcrystals of specified size, may serve as unique patterns for the experimental study of effects caused by submicrocrystals on bulk properties of transparent solid materials, such as scattering, UV-VIS transparency and colour. Four types of parent glasses and a series of glass ceramic materials produced from them by heat treatment were investigated using transmission electron microscopy (TEM). These materials were also studied by

  19. [Effect of Charge-Transfer Complex on Ultraviolet-Visible (UV-Vis) Absorption Property of Chromophoric Dissolved Organic Matter (CDOM) in Waters of Typical Water-Level Fluctuation Zones of the Three Gorges Reservoir Areas].

    PubMed

    Jiang, Tao; Liang, Jian; Zhang, Mu-xue; Wang, Ding-yong; Wei, Shi-qiang; Lu, Song

    2016-02-15

    As an important fraction of dissolved organic matter (DOM), chromophoric dissolved organic matter (CDOM) plays a key role in decision of the optical properties and photogeochemistry of DOM, and further affects pollutant fate and global carbon cycle. These optical properties are ascribed to two chromophoric systems including superposition of individual chromophores and charge-transfer (CT) complexation between electron donor (e.g., phenols and indoles) and acceptor (e.g., quinones and other oxidized aromatics) in DOM structures. Thus in this study, based on the "double-chromophoric system" model, DOM samples from four typical water-level fluctuation zones of Three Gorges Reservoir (TGR) areas were selected, to investigate the effect and contribution of charge-transfer complex to ultraviolet-visible (UV-Vis) absorption property of CDOM. Using NaBH, reduction method, original featureless absorption curve was classified into two independent curves caused by individual chromophoric group, which were derived from a simple superposition of independent chromophore and charge-transfer complex, respectively. Also, the changes in curve properties and specific parameters before and after NaBH4 reduction were compared. The results showed that in all DOM samples from the four sites of TGR, more than 35% of absorption was attributed from CT complex. Shibaozhai of Zhongxian and Zhenxi of Fuling showed the highest proportion ( > 50%). It suggested that the role of CT complex in CDOM property could not be neglected. After removal of CT complex, absorption curve showed blue-shift and CDOM concentration [a (355)] decreased significantly. Meanwhile, because of deforming of bonds by reduction, DOM structures became more dispersive and the molecular size was decreased, resulting in the lower spectral slope (S) observed, which evidentially supported that the supermolecular association structure of DOM was self-assembled through CT complex. Meanwhile, deceasing hydrophobic components led

  20. Development of a multivariate calibration model for the determination of dry extract content in Brazilian commercial bee propolis extracts through UV-Vis spectroscopy

    NASA Astrophysics Data System (ADS)

    Barbeira, Paulo J. S.; Paganotti, Rosilene S. N.; Ássimos, Ariane A.

    2013-10-01

    This study had the objective of determining the content of dry extract of commercial alcoholic extracts of bee propolis through Partial Least Squares (PLS) multivariate calibration and electronic spectroscopy. The PLS model provided a good prediction of dry extract content in commercial alcoholic extracts of bee propolis in the range of 2.7 a 16.8% (m/v), presenting the advantage of being less laborious and faster than the traditional gravimetric methodology. The PLS model was optimized with outlier detection tests according to the ASTM E 1655-05. In this study it was possible to verify that a centrifugation stage is extremely important in order to avoid the presence of waxes, resulting in a more accurate model. Around 50% of the analyzed samples presented content of dry extract lower than the value established by Brazilian legislation, in most cases, the values found were different from the values claimed in the product's label.

  1. Unraveling the reactive species of a functional non-heme iron monooxygenase model using stopped-flow UV-vis spectroscopy.

    PubMed

    Rowe, Gerard T; Rybak-Akimova, Elena V; Caradonna, John P

    2007-12-10

    Low-temperature stopped-flow electronic spectroscopy was utilized to resolve the intermediates formed in the reaction of a diiron(II) compound, Fe2(H2Hbamb)2(N-MeIm)2 (H4HBamb = 2,3-bis(2-hydroxybenzamido)dimethylbutane), 1, with the oxygen atom donors 2,6-dimethyliodosylbenzene and p-cyanodimethylaniline N-oxide and the mechanistic probe hydroperoxide 2-methyl-1-phenylprop-2-yl hydroperoxide (MPPH). Previous studies showed that 1 is capable of catalytically oxidizing cyclohexane to cyclohexanol (300 turnovers) via a pathway involving the heterolytic cleavage of the O-O bond of MPPH (>98% peroxide utilization). We now report intimate details of the formation of the reactive intermediate and its subsequent decay in the absence of substrates. The reaction, which is independent of the nature of the oxidant, proceeds in three consecutive steps assigned as (i) oxygen-atom transfer to one of the iron centers of 1 to form an FeIV=O species, 2, (ii) ligand rearrangement to 3, and (iii) internal collapse of the terminal oxo group to generate a diferric, mu-oxo species, 4. Assignment of the second step as a ligand rearrangement was corroborated by stopped-flow spectroscopic studies of the one-electron oxidation of the starting diferrous 1, which is also known to undergo ligand rearrangement upon the formation of the [FeII, FeIII] mixed-valent complex. Observation of the reaction rates over a temperature range allowed for the determination of activation parameters for each of the three steps. The role of the ligand reorganization in the energetic profile for the formation of the catalytically competent intermediate is discussed, along with the potential biological significance of the internal conversion of the active oxidant to the inert, mu-oxo diiron(III) dimer, 4. PMID:17988120

  2. UV-Vis absorption spectroscopy and chemometrics to discriminate between the two basic categories and types of tequila

    NASA Astrophysics Data System (ADS)

    Barbosa Garcia, O.; Ramos Ortiz, G.; Pichardo Molina, J.; Maldonado, J. L.; Meneses Nava, M. A.; Landgrave, J. E. A.

    2007-03-01

    An alternative method to chromatography is reported to discriminate among white and aging tequilas. In a previous work we had reported a similar method to discriminate between 100% blue agave and mixed tequilas. A data base of 145 tequilas was created where well known tequila brands and tequilas in bulk were included. The bottled tequilas were purchased at various Mexican liquor stores to ensure that different batches of each brand were included in the data base. The method that we propose to discriminate tequilas may also be used for quality control in distilleries and, with the help of the data base, to identify counterfeit tequilas.

  3. UV-VIS-NIR spectral optical properties of silver iodide borate glasses

    NASA Astrophysics Data System (ADS)

    Crupi, C.; Di Marco, G.; Torrisi, L.; Branca, C.; Carini, G.; Wanderlingh, U.; D'Angelo, G.

    2014-04-01

    We present a study of optical properties of a series of silver iodide borate glasses(AgI)x(Ag2O·B2O3)1-xby UV-VIS-NIR spectroscopy. The results show an increased absorbance in the whole analysed spectral range when the AgI concentration is augmented. In particular, the enhanced intensity of the wavelength band at 400-500 nm with silver iodine content suggests that this band arises from plasmon-related absorption, describing the formation of silver nanoparticles. With respect to this study, our results could motivate novel target designs consisting of ternary silver boron based bulk glasses for generating resonant absorption of laser light by plasma.

  4. The MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules of Atmospheric Interest

    NASA Astrophysics Data System (ADS)

    Sander, Rolf; Keller-Rudek, Hannelore; Moortgat, Geert; Sörensen, Rüdiger

    2014-05-01

    Measurements from satellites can be used to obtain global concentration maps of atmospheric trace constituents. Critical parameters needed in the analysis of the satellite data are the absorption cross sections of the observed molecules. Here, we present the MPI-Mainz UV/VIS Spectral Atlas, which is a large collection of more than 5000 absorption cross section and quantum yield data files in the ultraviolet and visible (UV/VIS) wavelength region for gaseous molecules and radicals primarily of atmospheric interest. The data files contain results of individual measurements, covering research of almost a whole century. To compare and visualize the data sets, multicoloured graphical representations have been created. The Spectral Atlas is available on the internet at http://www.uv-vis-spectral-atlas-mainz.org. It has been completely overhauled and now appears with improved browse and search options, based on PostgreSQL, Django and Python database software. The web pages are continuously updated.

  5. In situ UV-vis-NIR diffuse reflectance and Raman spectroscopy and catalytic activity studies of propane oxidative dehydrogenation over supported CrO3/ZrO2 catalysts.

    PubMed

    Malleswara Rao, T V; Deo, Goutam; Jehng, Jih-Mirn; Wachs, Israel E

    2004-08-17

    The molecular structures, oxidation states, and reactivity of 3 and 6% CrO3/ZrO2 catalysts prepared by incipient wetness impregnation were examined under different conditions. The in situ Raman spectroscopic studies under dehydrated conditions reveal that the 3 and 6% CrO3/ZrO2 catalysts possess equal amounts of monochromate and polychromate species. Consequently, monolayer coverage on this ZrO2 support is about 3% CrO3. The 6% CrO3/ZrO2 possesses an additional Raman band due to Cr2O3 crystals corresponding to the remaining 3% CrO3. Furthermore, during reaction conditions the polychromate species is preferentially reduced, the monochromate species are slightly affected, and the Cr2O3 crystals are not affected. The in situ UV-vis-NIR diffuse reflectance spectroscopy results reveal that under steady-state reaction conditions the extent of reduction and edge energy position of surface Cr6+ cations increase with an increase in reduction environment for the 3 and 6% CrO3/ZrO2 samples. Propane oxidative dehydrogenation (ODH) studies reveal that the catalytic activity expressed in moles of propane converted per gram catalyst per second is similar for the two catalysts, which is consistent with equal amounts of molecularly dispersed chromia present. The turnover frequency for the 6% CrO3/ZrO2 catalyst is, however, smaller than that for the 3% CrO3/ZrO2 sample due to the presence of Cr2O3 crystals, which are relatively inactive for propane ODH. For this catalytic system and for the experimental conditions used, propene, CO, and CO2 are primary products. Furthermore, the 33-39% propene selectivity is not affected by the C3H8/O2 ratio for both catalysts. Structure-reactivity studies suggest that the molecularly dispersed species are present in equal amounts in the 3 and 6% CrO3/ZrO2 samples as Cr6+ monochromate and polychromate species are the most effective catalytic active sites taking part in the propane ODH reaction. PMID:15301500

  6. The MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules of Atmospheric Interest

    NASA Astrophysics Data System (ADS)

    Keller-Rudek, H.; Moortgat, G. K.; Sander, R.; Sörensen, R.

    2013-12-01

    We present the MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules, which is a large collection of absorption cross sections and quantum yields in the ultraviolet and visible (UV/VIS) wavelength region for gaseous molecules and radicals primarily of atmospheric interest. The data files contain results of individual measurements, covering research of almost a whole century. To compare and visualize the data sets, multicoloured graphical representations have been created. The MPI-Mainz UV/VIS Spectral Atlas is available on the Internet at uv-vis-spectral-atlas-mainz.org"target="_blank">http://www.uv-vis-spectral-atlas-mainz.org. It now appears with improved browse and search options, based on new database software. In addition to the Web pages, which are continuously updated, a frozen version of the data is available under the doi:10.5281/zenodo.6951.

  7. Conformational polymorphism of solid tetramesityldisilene Mes2Si=SiMes2 (Raman, UV-vis, IR and fluorescence study).

    PubMed

    Leites, L A; Bukalov, S S; Mangette, J E; Schmedake, T A; West, R

    2003-07-01

    Conformational polymorphism of solid tetramesityldisilene (1) has been studied by the methods of optical spectroscopy. The three known modifications of 1: orange unsolvated 1a and two 1:1 solvates with toluene (1b) and THF (1c) have been found to transform under specific conditions to a new, most thermodynamically stable polymorph, yellow unsolvated powder 1d. The latter has been characterized by the Raman, IR, UV-vis and fluorescence data. All forms of 1 exhibit Raman spectra differing in details, which reflect their different crystal and molecular structures. Unsolvated 1a and 1d differ significantly in electronic absorption and fluorescence emission. The yellow form 1d can be converted to the orange form 1a upon illumination with laser light in the region 514-457 nm. Similarity of the Raman and UV-vis spectra of 1d to those of the solutions of 1 provides some evidence for a quasi-trans conformation of 1d. PMID:12788451

  8. Time-dependent density functional theory study of UV/vis spectra of natural styrylpyrones.

    PubMed

    Anouar, El Hassane; Weber, Jean-Frédéric F

    2013-11-01

    Natural styrylpyrones isolated from fungi are known for various biological activities including antioxidant activity by scavenging free radicals. UV/vis spectra play an important role in elucidating chemical structures of these compounds via identification of chromophore units. With the aim of predicting the UV/vis spectra of a series of natural styrylpyrones, we tested TD-DFT, CIS and ZINDO methods in gas and in PCM solvent. The results showed that the individual or combined B3P86 and B3LYP hybrid functionals are suitable to predict the maximum wavelength absorption bands (λmax) for styrylpyrones. The structure property relationship (SPR) study emphasized the role of (i) structural parameters (e.g., hydrogen bond and the length of conjugated double bonds) and (ii) electronic descriptors (e.g., ionization potential, electronic affinity, hardness and electrophilicity) in bathochromic and hypsochromic shifts of maximum wavelength absorption bands (λmax) of styrylpyrone derivatives. PMID:23880409

  9. Molecular Structures of N,N'-Dimethylbenzimidazoline-2-germylene and -stannylene in Solution and in Solid State by Means of Optical (Raman and UV-vis) Spectroscopy and Quantum Chemistry Methods.

    PubMed

    Aysin, R R; Leites, L A; Bukalov, S S; Zabula, A V; West, R

    2016-05-16

    X-ray data obtained for germylene 1 evidence its monomeric structure, unlike that of stannylene 2, which had been shown previously to form a coordination dimer. Raman spectra of solid and liquid 1 are identical, whereas the Raman spectra of solid 2 and its solution 2a differ significantly. The spectrum of 2 is complicated and contains the lines corresponding to N → Sn coordination bonds forming a dimer. The spectrum of 2a is simpler and close to that of monomeric 1, thus pointing to the rupture of the dimer in solution. The UV-vis spectrum of solid 2 exhibits a band corresponding to a transition involving the N → Sn coordination bonds. Quantum theory of atoms in molecules data estimate the energy of this bond as ∼19 kcal/mol. The aromaticity of 1 and 2 with their 10 π-electron systems including divalent Ge or Sn atoms is confirmed by negative nucleus-independent chemical shift values. PMID:27139931

  10. X-ray diffraction, FTIR, UV-VIS and SEM studies on chromium (III) complexes

    NASA Astrophysics Data System (ADS)

    Mishra, Ashutosh; Dwivedi, Jagrati; Shukla, Kritika

    2015-06-01

    Five Chromium (III) complexes have been prepared using Schiff base ligands which derived from benzoin and five different amino acids (H2N-R). Samples were characterized by XRD, FTIR, UV-VIS and SEM method. X-Ray diffraction pattern analyzed that all chromium (III) complexes have hexagonal structure and crystalline, in nature, using Bruker D8 Advance instrument. Using VERTAX 70, FTIR spectroscopy reveals that Samples have (C=N), (C-O), (M-N) and (M-O) bonds in the range of 4000-400cm-1. UV-VIS spectroscopy give information that samples absorb the visible light which is in the range of 380-780nm. For this, Lambda 960 spectrometer used. SEM is designed for studying of the solid objects, using JEOL JSM 5600 instrument.

  11. X-ray diffraction, FTIR, UV-VIS and SEM studies on chromium (III) complexes

    SciTech Connect

    Mishra, Ashutosh; Dwivedi, Jagrati Shukla, Kritika

    2015-06-24

    Five Chromium (III) complexes have been prepared using Schiff base ligands which derived from benzoin and five different amino acids (H{sub 2}N-R). Samples were characterized by XRD, FTIR, UV-VIS and SEM method. X-Ray diffraction pattern analyzed that all chromium (III) complexes have hexagonal structure and crystalline, in nature, using Bruker D8 Advance instrument. Using VERTAX 70, FTIR spectroscopy reveals that Samples have (C=N), (C-O), (M-N) and (M-O) bonds in the range of 4000-400cm{sup −1}. UV-VIS spectroscopy give information that samples absorb the visible light which is in the range of 380-780nm. For this, Lambda 960 spectrometer used. SEM is designed for studying of the solid objects, using JEOL JSM 5600 instrument.

  12. Speciation of aqueous gold(III) chlorides from ultraviolet/visible absorption and Raman/resonance Raman spectroscopies

    SciTech Connect

    Peck, J.A.; Brown, G.E. Jr. ); Tait, C.D.; Swanson, B.I. )

    1991-03-01

    Gold(III) speciation in a one molar NaCl aqueous solution at ambient temperature and pressure was determined as a function of pH using ultraviolet/visible (UV/vis) absorption and Raman/resonance Raman (RR) spectroscopies. Gold concentrations in the solutions studies by UV/vis spectroscopy were {approximately}10{sup {minus}4} M whereas those studied by Raman spectroscopy were {approximately}10{sup {minus}2} M. Changes in the intensity and positions of ligand-to-metal charge transfer bands in the UV/vis spectra of the Au(III) chloride solutions with increasing pH are consistent with replacement of chloride by hydroxide ligands. Changes in the number, position, and intensity of Raman and RR spectra of the same solutions are also consistent with successive replacement of chloride by hydroxide ligands in the first coordination sphere of four-coordinated Au(III) with increasing pH. The Raman and UV/vis data are broadly consistent with earlier speciation predictions based on a variety of chemical measurements, but demonstrate that the mixed chloro-hydroxo complexes are more stable than predicted on the basis of theoretically estimated stability constants.

  13. A UV-Vis photoacoustic spectrophotometer.

    PubMed

    Wiegand, Joseph R; Mathews, L Dalila; Smith, Geoffrey D

    2014-06-17

    A novel photoacoustic spectrophotometer (PAS) for the measurement of gas-phase and aerosol absorption over the UV-visible region of the spectrum is described. Light from a broadband Hg arc lamp is filtered in eight separate bands from 300 to 700 nm using bandpass interference filters (centered at 301 nm, 314 nm, 364 nm, 405 nm, 436 nm, 546 nm, 578 and 687 nm) and modulated with an optical chopper before entering the photoacoustic cell. All wavelength bands feature a 20-s detection limit of better than 3.0 Mm(-1) with the exception of the lower-intensity 687 nm band for which it is 10.2 Mm(-1). Validation measurements of gas-phase acetone and nigrosin aerosol absorption cross sections at several wavelengths demonstrate agreement to within 10% with those measured previously (for acetone) and those predicted by Mie theory (for nigrosin). The PAS instrument is used to measure the UV-visible absorption spectrum of ambient aerosol demonstrating a dramatic increase in the UV region with absorption increasing by 300% from 405 to 301 nm. This type of measurement throughout the UV-visible region and free from artifacts associated with filter-based methods has not been possible previously, and we demonstrate its promise for classifying and quantifying different types of light-absorbing ambient particles. PMID:24905953

  14. A new method for the absolute radiance calibration for UV-vis measurements of scattered sunlight

    NASA Astrophysics Data System (ADS)

    Wagner, T.; Beirle, S.; Dörner, S.; Penning de Vries, M.; Remmers, J.; Rozanov, A.; Shaiganfar, R.

    2015-10-01

    Absolute radiometric calibrations are important for measurements of the atmospheric spectral radiance. Such measurements can be used to determine actinic fluxes, the properties of aerosols and clouds, and the shortwave energy budget. Conventional calibration methods in the laboratory are based on calibrated light sources and reflectors and are expensive, time consuming and subject to relatively large uncertainties. Also, the calibrated instruments might change during transport from the laboratory to the measurement sites. Here we present a new calibration method for UV-vis instruments that measure the spectrally resolved sky radiance, for example zenith sky differential optical absorption spectroscopy (DOAS) instruments or multi-axis (MAX)-DOAS instruments. Our method is based on the comparison of the solar zenith angle dependence of the measured zenith sky radiance with radiative transfer simulations. For the application of our method, clear-sky measurements during periods with almost constant aerosol optical depth are needed. The radiative transfer simulations have to take polarisation into account. We show that the calibration results are almost independent from the knowledge of the aerosol optical properties and surface albedo, which causes a rather small uncertainty of about < 7 %. For wavelengths below about 330 nm it is essential that the ozone column density during the measurements be constant and known.

  15. Natural amber, copal resin and colophony investigated by UV-VIS, infrared and Raman spectrum

    NASA Astrophysics Data System (ADS)

    Rao, ZhiFan; Dong, Kun; Yang, XiaoYun; Lin, JinChang; Cui, XiaoYing; Zhou, RongFeng; Deng, Qing

    2013-08-01

    Natural amber, copal resin and colophony are have investigated by UV-VIS, infrared and Raman spectrum. In order to distinguish the natural amber, copal resin and colophony, we have successfully used the nondestructive examination (NDE) technology. The results show that UV-VIS could not distinguish these compositions. The infrared spectra can distinguish them, but the technology may destroy the specimen. The Raman spectra show three characteristic peaks of vibration near position 932 cm-1 and position 1179 cm-1 of copal resin, which confirm the existence of terpenes compounds in it. In the Raman spectra of colophony, the vibration characteristic peak at position 1589 cm-1, caused by the conjugate double bond of internal unsaturated resin acid, is the basis of the characteristic difference between colophony and natural amber. The advantages of the distinguished technology by Raman spectroscopy are convenient and nondestructive examination for natural amber, copal resin and colophony.

  16. Coating of gold nanoparticles for medical application: UV-VIS

    NASA Astrophysics Data System (ADS)

    Martínez Espinosa, Juan Carlos; Ramírez, Nayem Amtanus Chequer; Funes Oliva, Luis Enrique; Córdova Fraga, Teodoro; Bernal Alvarado, Jesús; Reyes Pablo, Aldelmo; Núñez, Anita Rosa Elvira

    2014-11-01

    The use of nanostructured materials has gained strength in recent years in the biomedical area; new applications such as the detection of components in living cells have been used in pharmaceutical area, specifically to study the interaction of various antitumor drugs in living tissues, the detection of genes that are closely related to some type of cancer, as well as the detections of protein biomarkers for diseases also have been studied in various research laboratories around of the world. In this work, we characterize the variation of the absorbance of gold nanoparticles (GNPs) coated with different concentration of Bovine Serum Albumin (BSA) protein. We use GNPS of 60 nm of the trademark-TED PELLA, the BSA protein trademark of Sigma Aldrich and based on that proposed protocol by Chithrani et al., 2009 with purposes to obtain an alternative model to determine the optimal stability of the nanoparticles coated with the protein. The colloidal solutions were prepared with BSA at different concentrations (0.25, 0.5, 0.75 and 1% M/V), and were centrifuged at 15,000 rpm for 90 minutes (centrifuge Model Z383K) and a constant temperature of 25 °C. All the spectra sets were obtained within the range from 400 to 700 nm using an UV-VIS spectrophotometer (Thermo Scientific Model 51118650). The results showed a R2 of 0.99 for an exponential curve correlation between the concentration of BSA, and the absorbance measured. We found at higher concentrations of BSA, there is a decrease in the intensity of the absorption spectra in the plasmon resonance. This preliminary model obtained can be used in the stabilization of gold nanoparticles with different proteins of biomedical interest in future experiments and support for functionalization of GNPs with specific membrane markers.

  17. Wavelength Anomalies in UV-Vis Spectrophotometry

    NASA Astrophysics Data System (ADS)

    Tellinghuisen, J.

    2012-06-01

    Commercial spectrophotometers are great tools for recording absorption spectra of low-to-moderate resolution and high photometic quality. However, in the case of at least one such instrument, the Shimadzu UV-2101PC (and by assumption, similar Shimadzu models), the wavelength accuracy may not match the photometric accuracy. In fact the wavelength varies with slit width, spectral sampling interval, and even the specified range, with a smoothing algorithm invoked any time the spectrum includes more than 65 sampled wavelengths. This behavior appears not to be documented anywhere, but it has been present for at least 20 years and persists even in the latest software available to run the instrument. The wavelength shifts can be as large as 1 nm, so for applications where wavelength accuracy better than this is important, wavelength calibration must be done with care to ensure that the results are valid for the parameters used to record the target spectra.

  18. Thiol-thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV-vis) properties and DFT computations of 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule

    NASA Astrophysics Data System (ADS)

    Gökce, Halil; Öztürk, Nuri; Ceylan, Ümit; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan

    2016-06-01

    In this study, the 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule (C7H6N4S) molecule has been characterized by using FT-IR, Laser-Raman, NMR and UV-vis spectroscopies. Quantum chemical calculations have been performed to investigate the molecular structure (thione-thiol tautomerism), vibrational wavenumbers, electronic transition absorption wavelengths in DMSO solvent and vacuum, proton and carbon-13 NMR chemical shifts and HOMOs-LUMOs energies at DFT/B3LYP/6-311 ++G(d,p) level for all five tautomers of the title molecule. The obtained results show that the calculated vibrational wavenumbers, NMR chemical shifts and UV-vis wavelengths are in a good agreement with experimental data.

  19. Thiol-thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV-vis) properties and DFT computations of 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule.

    PubMed

    Gökce, Halil; Öztürk, Nuri; Ceylan, Ümit; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan

    2016-06-15

    In this study, the 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule (C7H6N4S) molecule has been characterized by using FT-IR, Laser-Raman, NMR and UV-vis spectroscopies. Quantum chemical calculations have been performed to investigate the molecular structure (thione-thiol tautomerism), vibrational wavenumbers, electronic transition absorption wavelengths in DMSO solvent and vacuum, proton and carbon-13 NMR chemical shifts and HOMOs-LUMOs energies at DFT/B3LYP/6-311++G(d,p) level for all five tautomers of the title molecule. The obtained results show that the calculated vibrational wavenumbers, NMR chemical shifts and UV-vis wavelengths are in a good agreement with experimental data. PMID:27054702

  20. Electrochromism of a fused acceptor-donor-acceptor triad covering entire UV-vis and near-infrared regions.

    PubMed

    Yao, Bin; Ye, Xichong; Zhang, Jie; Wan, Xinhua

    2014-10-17

    A novel fused acceptor-donor-acceptor (A-D-A) type panchromatically electrochromic compound was synthesized. It exhibited intensive absorption bands covering entire UV-vis and near-infrared regions upon reduction to the radical anionic state, owing to the simultaneous presence of π*-π* transitions and intervalence charge transfer. PMID:25268224

  1. In situ UV-vis investigation of growth of gold nanoparticles prepared by solution plasma sputtering in NaCl solution

    NASA Astrophysics Data System (ADS)

    Mizutani, Tsuyoshi; Ogawa, Satoshi; Murai, Takaaki; Nameki, Hirofumi; Yoshida, Tomoko; Yagi, Shinya

    2015-11-01

    Gold nanoparticles are prepared in various concentrations of NaCl solutions by solution plasma sputtering. The absorption spectra of these solutions during and after the plasma process are measured by in situ ultraviolet-visible (UV-vis) spectroscopy to estimate the particle diameters and concentrations of gold. The distributions of particle diameters are obtained by transmission electron microscope (TEM) observations. These experiments indicate the gold nanoparticles with about 2.2 nm are directly formed by plasma phase and the diameters are increasing over time. These increases of particle diameters are caused by Ostwald ripening of gold nanoparticles in NaCl solution. We estimate the equilibrium diameter at which the gold nanoparticles are not solved in NaCl solution using in situ UV-vis spectroscopy. These diameters are about 5, 7 and 10 nm in 3, 5 and 10 mM NaCl solution, respectively. We make it possible to control the diameter of gold nanoparticles prepared by solution plasma sputtering in NaCl solution.

  2. The influence of polarization on box air mass factors for UV/vis nadir satellite observations

    NASA Astrophysics Data System (ADS)

    Hilboll, Andreas; Richter, Andreas; Rozanov, Vladimir V.; Burrows, John P.

    2015-04-01

    Tropospheric abundances of pollutant trace gases like, e.g., NO2, are often derived by applying the differential optical absorption spectroscopy (DOAS) method to space-borne measurements of back-scattered and reflected solar radiation. The resulting quantity, the slant column density (SCD), subsequently has to be converted to more easily interpretable vertical column densities by means of the so-called box air mass factor (BAMF). The BAMF describes the ratio of SCD and VCD within one atmospheric layer and is calculated by a radiative transfer model. Current operational and scientific data products of satellite-derived trace gas VCDs do not include the effect of polarization in their radiative transfer models. However, the various scattering processes in the atmosphere do lead to a distinctive polarization pattern of the observed Earthshine spectra. This study investigates the influence of these polarization patterns on box air mass factors for satellite nadir DOAS measurements of NO2 in the UV/vis wavelength region. NO2 BAMFs have been simulated for a multitude of viewing geometries, surface albedos, and surface altitudes, using the radiative transfer model SCIATRAN. The results show a potentially large influence of polarization on the BAMF, which can reach 10% and more close to the surface. A simple correction for this effect seems not to be feasible, as it strongly depends on the specific measurement scenario and can lead to both high and low biases of the resulting NO2 VCD. We therefore conclude that all data products of NO2 VCDs derived from space-borne DOAS measurements should include polarization effects in their radiative transfer model calculations, or at least include the errors introduced by using linear models in their uncertainty estimates.

  3. UV-Vis spectroscopic study and DFT calculation on the solvent effect of trimethoprim in neat solvents and aqueous mixtures

    NASA Astrophysics Data System (ADS)

    Almandoz, M. C.; Sancho, M. I.; Duchowicz, P. R.; Blanco, S. E.

    2014-08-01

    The solvatochromic behavior of trimethoprim (TMP) was analyzed using UV-Vis spectroscopy and DFT methods in neat and binary aqueous solvent mixtures. The effects of solvent dipolarity/polarizability and solvent-solute hydrogen bonding interactions on the absorption maxima were evaluated by means of the linear solvation energy relationship concept of Kamlet and Taft. This analysis indicated that both interactions play an important role in the position of the absorption maxima in neat solvents. The simulated absorption spectra of TMP and TMP:(solvent)n complexes in ACN and H2O using TD-DFT methods were in agreement with the experimental ones. Binary aqueous mixtures containing as co-solvents DMSO, ACN and EtOH were studied. Preferential solvation was detected as a nonideal behavior of the wavenumber curve respective to the analytical mole fraction of co-solvent in all binary systems. TMP molecules were preferentially solvated by the organic solvent over the whole composition range. Index of preferential solvation, as well as the influence of solvent parameters were calculated as a function of solvent composition.

  4. Standardized UV-vis spectra as the foundation for a threshold-based, integrated photosafety evaluation.

    PubMed

    Bauer, Daniel; Averett, Lacey A; De Smedt, Ann; Kleinman, Mark H; Muster, Wolfgang; Pettersen, Betty A; Robles, Catherine

    2014-02-01

    Phototoxicity is a relatively common phenomenon and is an adverse effect of some systemic drugs. The fundamental initial step of photochemical reactivity is absorption of a photon; however, little guidance has been provided thus far regarding how ultraviolet-visible (UV-vis) light absorption spectra may be used to inform testing strategies for investigational drugs. Here we report the results of an inter-laboratory study comparing the data from harmonized UV-vis light absorption spectra obtained in methanol with data from the in vitro 3T3 Neutral Red Uptake Phototoxicity Test. Six pharmaceutical companies submitted data according to predefined quality criteria for 76 compounds covering a wide range of chemical classes showing a diverse but "positive"-enhanced distribution of photo irritation factors (22%: PIF<2, 12%: PIF 2-5, 66%: PIF>5). For compounds being formally positive (PIF value above 5) the lowest reported molar extinction coefficient (MEC) was 1700 L mol⁻¹ cm⁻¹ in methanol. However, the majority of these formally positive compounds showed MEC values being significantly higher (up to almost 40,000 L mol⁻¹ cm⁻¹). In conclusion, an MEC value of 1000 L mol⁻¹ cm⁻¹ may represent a reasonable and pragmatic threshold warranting further experimental photosafety evaluation. PMID:24269723

  5. DFT modeling, UV-Vis and IR spectroscopic study of acetylacetone-modified zirconia sol-gel materials.

    PubMed

    Georgieva, Ivelina; Danchova, Nina; Gutzov, Stoyan; Trendafilova, Natasha

    2012-06-01

    Theoretical and spectroscopic studies of a series of monomeric and dimeric complexes formed through the modification of a zirconium butoxide precursor with acetylacetone and subsequent hydrolysis and/or condensation have been performed by applying DFT/B3LYP/6-31++G(d) and highly accurate RI-ADC(2) methods as well as IR and UV-Vis transmittance and diffuse reflectance spectroscopies. Based on DFT model calculations and simulated and experimental UV-Vis and IR spectra of all the studied structures, the most probable building units of the Zr(IV)-AcAc gel were predicted: the dimeric double hydroxo-bridged complex Zr(2)(AcAc)(2)(OH)(4)(OH)(2br) 9 and the monooxo-bridged complex Zr(2)(AcAc)(2)(OH)(4)O(br)·2H(2)O 12. In both structures, the two AcAc ligands are coordinated to one Zr atom. It was shown that building units 9 and 12 determine the photophysical and vibrational properties of the gel material. The observed UV-Vis and IR spectra of Zr(IV)-AcAc gel were interpreted and a relation between the spectroscopic and structural data was derived. The observed UV-Vis bands at 315 nm and 298/288 nm were assigned to partial ligand-metal transitions and to intra-/inter-AcAc ligand transitions, respectively. PMID:21989960

  6. Atmospheric trace gases monitoring by UV-vis spectroscopic techniques

    NASA Astrophysics Data System (ADS)

    Xie, Pinhua; Li, Ang; Wu, Fengcheng; Qin, Min; Hu, Rezhi; Xu, Jin; Si, Fuqi; Liu, Jianguo; Liu, Wenqing

    2016-04-01

    Due to rapidly economic development, air pollution has become an important issue in China. Phenomena such as regional haze in winter and high O3 concentration in summer are strongly related to increasing trace species. For better understanding the air pollution formation, it is necessary to know spatial and temporal distribution of trace species in the atmosphere. UV-vis spectroscopic techniques are of great advantages for trace species monitoring to meet several requirements, e.g. versatility, high sensitivity, good temporal resolution and field applicability. We have studied and developed various trace gases monitoring techniques and instruments based on UV-vis spectroscopic technique for in-situ measurements and remote sensing, e.g. LP-DOAS, IBBCEAS, CRDS, MAX-DOAS and mobile DOAS for NO2, SO2, HCHO, HONO, NO3, and N2O5 etc. The principle, instrumentation and inversion algorithm are presented. As typical applications of these techniques, investigation of the evolution of HONO and NO3 radicals over Beijing area, measurements of regional pollution in NCP and YRD are discussed in the aspects of HONO and nocturnal NO3 radical characteristics, trace gases (NO2, SO2 etc.) temporal and spatial distribution, pollution transport pathway, emission sources.

  7. Characterization of cytochrome c as marker for retinal cell degeneration by uv/vis spectroscopic imaging

    NASA Astrophysics Data System (ADS)

    Hollmach, Julia; Schweizer, Julia; Steiner, Gerald; Knels, Lilla; Funk, Richard H. W.; Thalheim, Silko; Koch, Edmund

    2011-07-01

    Retinal diseases like age-related macular degeneration have become an important cause of visual loss depending on increasing life expectancy and lifestyle habits. Due to the fact that no satisfying treatment exists, early diagnosis and prevention are the only possibilities to stop the degeneration. The protein cytochrome c (cyt c) is a suitable marker for degeneration processes and apoptosis because it is a part of the respiratory chain and involved in the apoptotic pathway. The determination of the local distribution and oxidative state of cyt c in living cells allows the characterization of cell degeneration processes. Since cyt c exhibits characteristic absorption bands between 400 and 650 nm wavelength, uv/vis in situ spectroscopic imaging was used for its characterization in retinal ganglion cells. The large amount of data, consisting of spatial and spectral information, was processed by multivariate data analysis. The challenge consists in the identification of the molecular information of cyt c. Baseline correction, principle component analysis (PCA) and cluster analysis (CA) were performed in order to identify cyt c within the spectral dataset. The combination of PCA and CA reveals cyt c and its oxidative state. The results demonstrate that uv/vis spectroscopic imaging in conjunction with sophisticated multivariate methods is a suitable tool to characterize cyt c under in situ conditions.

  8. [Determination of UV-Vis reflective spectra of long after-glow phosphorescent material].

    PubMed

    Zhang, Yu-qi; Huang, Jia-mu; Li, Zhi-xia

    2002-12-01

    The long after-glow phosphorescent materials were fabricated by using "wet" method. The component materials were dissolved in water solution so that their homogeneous mix was reached at molecular level. The approach that metal nitrates and organic reductants would react spontaneously and get into combustion at a moderately low ambient temperature through oxido-reduction reaction was introduced into our fabrication of long after-glow phosphorescent samples. The ambient temperature to generate the combustion could go down to 500 degrees C, and the reaction completed within 1-2 minutes, producing a fluffy resultant with small crystal structure and even composition, which is easy to grind, and with low bulk density for its powder. UV-Vis reflective spectrophotometer was used to determine and analyze the characteristics of the sample before and after its absorption of light. The result shows that the properties of the samples fabricated from both "wet" and "dry" techniques are similar except their bulk densities, and the UV-Vis reflective spectrum was able to clearly describe the spectral characteristics of long after-glow phosphorescent materials. PMID:12914158

  9. UV/VIS/NIR imaging technologies: challenges and opportunities

    NASA Astrophysics Data System (ADS)

    Kuroda, Rihito; Sugawa, Shigetoshi

    2015-05-01

    Challenges and opportunities of ultraviolet (UV), visible (VIS) and near-infrared (NIR) light imaging technologies are overviewed in this paper. For light detectors and image sensors for UV/VIS/NIR imaging, it is required that they have high sensitivity for wide spectral light waveband or targeted narrow waveband as well as the high stability of light sensitivity toward UV light based on cost effective technology. Wide spectral response, high sensitivity and high stability advanced Si photodiode (PD) pn junction formation technology based on the flattened Si surface and high transmittance on-chip optical filter formation technology were developed. A linear photodiode array (PDA), wide dynamic range and ultrahigh speed CMOS image sensors employing the developed technology were fabricated and their advanced performances are described in this paper.

  10. A compact Raman converter for UV-VIS spectrometers

    NASA Astrophysics Data System (ADS)

    Bisson, Patrick J.; Whitten, James E.

    2015-05-01

    A small form factor, easily constructed converter that adapts fiber coupled UV/VIS CCD detector-based spectrometers into a right angle scattering Raman spectrometer is described. Its design philosophy and design are discussed. An example measurement, the depolarization ratio of carbon tetrachloride, a classic Raman test compound, is presented. The unique instrument features a blue-violet (405 nm wavelength) diode laser that takes advantage of the inverse fourth power wavelength dependence of Raman scattering. The converter also features Glan-Thompson polarizing prisms that enable measurement of depolarization ratios. The spectrometer is also capable of measuring a standard Raman spectrum. A fiber optic link offers flexibility when adapting the converter to any spectrometer system that accepts a fiber optic input. The performance of the instrument is critically discussed in the context of an example measurement.

  11. A compact Raman converter for UV-VIS spectrometers.

    PubMed

    Bisson, Patrick J; Whitten, James E

    2015-05-01

    A small form factor, easily constructed converter that adapts fiber coupled UV/VIS CCD detector-based spectrometers into a right angle scattering Raman spectrometer is described. Its design philosophy and design are discussed. An example measurement, the depolarization ratio of carbon tetrachloride, a classic Raman test compound, is presented. The unique instrument features a blue-violet (405 nm wavelength) diode laser that takes advantage of the inverse fourth power wavelength dependence of Raman scattering. The converter also features Glan-Thompson polarizing prisms that enable measurement of depolarization ratios. The spectrometer is also capable of measuring a standard Raman spectrum. A fiber optic link offers flexibility when adapting the converter to any spectrometer system that accepts a fiber optic input. The performance of the instrument is critically discussed in the context of an example measurement. PMID:26026558

  12. Simultaneous SAXS/WAXS/UV-Vis Study of the Nucleation and Growth of Nanoparticles: A Test of Classical Nucleation Theory.

    PubMed

    Chen, Xuelian; Schröder, Jan; Hauschild, Stephan; Rosenfeldt, Sabine; Dulle, Martin; Förster, Stephan

    2015-10-27

    Despite the increasing interest in the applications of functional nanoparticles, a comprehensive understanding of the formation mechanism starting from the precursor reaction with subsequent nucleation and growth is still a challenge. We for the first time investigated the kinetics of gold nanoparticle formation systematically by means of a lab-based in situ small-angle X-ray scattering (SAXS)/wide-angle X-ray scattering (WAXS)/UV-vis absorption spectroscopy experiment using a stopped-flow apparatus. We thus could systematically investigate the influence of all major factors such as precursor concentration, temperature, the presence of stabilizing ligands and cosolvents on the temporal evolution of particle size, size distribution, and optical properties from the early prenucleation state to the late growth phase. We for first time formulated and numerically solved a closed nucleation and growth model including the precursor reaction. We observe that the results can be well described within the framework of classical nucleation and growth theory, including also results of previous studies by other research groups. From the analysis, we can quantitatively derive values for the rate constants of precursor reaction and growth together with their activation free enthalpies. We find the growth process to be surface-reaction limited with negligible influence of Ostwald ripening yielding narrow disperse gold nanoparticles. PMID:26393805

  13. Ornaments in radiation treatment of cultural heritage: Color and UV-vis spectral changes in irradiated nacres

    NASA Astrophysics Data System (ADS)

    Marušić, Katarina; Pucić, Irina; Desnica, Vladan

    2016-07-01

    Cultural heritage objects that are radiation treated in order to stop their biodegradation often contain ornamenting materials that cannot be removed. Radiation may produce unwanted changes to such materials. Nacre is a common ornamenting material so this is an attempt to assess the impact of gamma-radiation on its optical properties. Two types of nacre (yellow and white) were obtained from a museum and subjected to different absorbed doses of Co-60 gamma irradiation under the same conditions. The radiation induced changes of nacres color were investigated with fiber optic reflectance spectroscopy (FORS). Colorimetry in CIE Lab space revealed that in both nacres the lightness shifted to darker grey hues at high doses while the color component's (red, green, yellow and blue) behavior depended on the nacre type. Observable changes occurred at doses much above the dose range needed for radiation treatment of cultural heritage objects that are often ornamented with nacre. In UV-vis reflectance spectra of samples irradiated to high doses carbonate radical anion absorption appeared.

  14. A new method for the absolute radiance calibration for UV/vis measurements of scattered sun light

    NASA Astrophysics Data System (ADS)

    Wagner, T.; Beirle, S.; Dörner, S.; Penning de Vries, M.; Remmers, J.; Rozanov, A.; Shaiganfar, R.

    2015-05-01

    Absolute radiometric calibrations are important for measurements of the atmospheric spectral radiance. Such measurements can be used to determine actinic fluxes, the properties of aerosols and clouds and the short wave energy budget. Conventional calibration methods in the laboratory are based on calibrated light sources and reflectors and are expensive, time consuming and subject to relatively large uncertainties. Also, the calibrated instruments might change during transport from the laboratory to the measurement sites. Here we present a new calibration method for UV/vis instruments that measure the spectrally resolved sky radiance, like for example zenith sky Differential Optical Absorption Spectroscopy (DOAS-) instruments or Multi-AXis (MAX-) DOAS instruments. Our method is based on the comparison of the solar zenith angle dependence of the measured zenith sky radiance with radiative transfer simulations. For the application of our method clear sky measurements during periods with almost constant aerosol optical depth are needed. The radiative transfer simulations have to take polarisation into account. We show that the calibration results are almost independent from the knowledge of the aerosol optical properties and surface albedo, which causes a rather small uncertainty of about <7%. For wavelengths below about 330 nm it is essential that the ozone column density during the measurements is constant and known.

  15. UV-vis and Raman spectroelectrochemical investigation of the redox behavior of poly(5-cyanoindole) in acidic aqueous solutions.

    PubMed

    Talbi, H; Billaud, D; Louarn, G; Pron, A

    2000-03-01

    Spectroelectrochemical properties of conducting poly(5-cyanoindole) films deposited on indium tin oxide (ITO) and platinum electrodes are investigated using UV-vis and resonant Raman spectroscopies. The transitions from undoped to semi-conducting state of P5CN require the partial oxidation of the polymer to create radical-cations by insertion of charge-neutralizing anions into the polymer. In order to obtain detailed structural information from the vibrational spectra, it is necessary to know the vibrational modes of oxidation-sensitive bands. Vibrational assignments were made on the basis of the results obtained on polyindole and P5CN in acetonitrile solution. The drastic changes in optical absorption and Raman spectra observed at various stage of oxidation were explained by the conversions between at least three different structures. On the basis of the Raman spectra, we have identified the vibrational modes associated with neutral and polaronic segments. The perturbation associated with the coexistence of these polaronic segments has been described as a quinoid structure growing on the expense of the benzoid one. The results obtained indicate that the molecular properties of the conducting polymers at various stages of an oxidation are better revealed by in-situ Raman spectra than by ex-situ studies. PMID:10794446

  16. Defects in UV-vis-NIR reflectance spectra as method for forgery detections in writing documents

    NASA Astrophysics Data System (ADS)

    Somma, F.; Aloe, P.; Schirripa Spagnolo, G.

    2010-11-01

    Documents have taken up a very important place in our society. Frauds committed in connection with documents are not at all uncommon, and, in fact, represent a very large domain of the forensic science called "questioned documents". In the field of forensic examination of questioned documents, the legitimacy of an ink entry is often an essential question. A common type of forgery consists in materially altering an existing writing or adding a new writing. These changes can be characterized by means of optical spectroscopy. The aim of this work is to perform the UV-vis-NIR reflectance spectrophotometry to analyze a range of blue and black commercial ballpoint pens, in order to investigate the discriminating abilities of the different inks found on the same document.

  17. LC-MS of Metmyoglobin at pH = 2: Separation and Characterization of Apomyoglobin and Heme by ESI-MS and UV-Vis

    ERIC Educational Resources Information Center

    Stynes, Helen Cleary; Layo, Araceli; Smith, Richard W.

    2004-01-01

    The protein species of apomyoglobin (apoMb) and heme are freed and segregated from the aqueous protein solution of metmyoglobin by liquid chromatography, and are distinguished by UV-Vis absorption or electrospray ionization mass spectrometry (ESI-MS). This is an ingenious and effective approach to characterize apomyoglobin and heme, while students…

  18. Li-S battery analyzed by UV/Vis in operando mode.

    PubMed

    Patel, Manu U M; Demir-Cakan, Rezan; Morcrette, Mathieu; Tarascon, Jean-Marie; Gaberscek, Miran; Dominko, Robert

    2013-07-01

    Battery watch: UV/Vis spectrophotometry is demonstrated as a powerful analytical method for the in situ study of polysulfides. Through the interactions that occur between different chain-length polysulfide molecules and the UV/Vis radiation, quantitative and qualitative determination of the polysulfides formed during Li-S battery operation can be achieved. PMID:23749434

  19. Relic Neutrino Absorption Spectroscopy

    SciTech Connect

    Eberle, b

    2004-01-28

    Resonant annihilation of extremely high-energy cosmic neutrinos on big-bang relic anti-neutrinos (and vice versa) into Z-bosons leads to sizable absorption dips in the neutrino flux to be observed at Earth. The high-energy edges of these dips are fixed, via the resonance energies, by the neutrino masses alone. Their depths are determined by the cosmic neutrino background density, by the cosmological parameters determining the expansion rate of the universe, and by the large redshift history of the cosmic neutrino sources. We investigate the possibility of determining the existence of the cosmic neutrino background within the next decade from a measurement of these absorption dips in the neutrino flux. As a by-product, we study the prospects to infer the absolute neutrino mass scale. We find that, with the presently planned neutrino detectors (ANITA, Auger, EUSO, OWL, RICE, and SalSA) operating in the relevant energy regime above 10{sup 21} eV, relic neutrino absorption spectroscopy becomes a realistic possibility. It requires, however, the existence of extremely powerful neutrino sources, which should be opaque to nucleons and high-energy photons to evade present constraints. Furthermore, the neutrino mass spectrum must be quasi-degenerate to optimize the dip, which implies m{sub {nu}} 0.1 eV for the lightest neutrino. With a second generation of neutrino detectors, these demanding requirements can be relaxed considerably.

  20. UV-vis, IR and 1H NMR spectroscopic studies and characterization of ionic-pair crystal violet-oxytetracycline

    NASA Astrophysics Data System (ADS)

    Orellana, Sandra; Soto, César; Toral, M. Inés

    2010-01-01

    The present study shows the formation and characterization of the ionic-pair between the antibiotic oxytetracycline and the dye crystal violet in ammonia solution pH 9.0 ± 0.2 extracted into chloroform. The characterization was demonstrated using UV-vis spectrophotometry, 1H NMR, measurement of relaxation times T1 and IR spectroscopy, using a comparison between the signals of individual pure compounds with the signals with the mixture CV-OTC in different alkaline media. The formation of ionic-pair was also corroborated by new signals and chemical shifts. (2D) NMR spectroscopy experiments show that the interaction is electrostatic.

  1. [UV-Vis spectrum characteristics of phycocyanin in water from Taihu lake].

    PubMed

    Zhang, Jing; Wei, Yu-Chun; Wang, Guo-Xiang; Cheng, Chun-Mei; Xia, Xiao-Rui

    2014-05-01

    The present paper analyzed the UV-Vis spectrum characteristics of phycocyanin extracted from 75 water samples around Meiliang Bay of Taihu Lake, China in spring, summer and autumn, 2011, taking standard sample of phycocyanin, Micro-cystic aeruginosa and Anabaena cultured indoor as the reference, and discussed the difference and relation of spectrum among water samples, standard sample and single algae samples. According to the number of absorption peak in the wavelength range from 500 to 700 nm, phycocyanin spectrum of water sampling in Taihu Lake can be divided into three patterns: no peak, single peak and two peaks. In the first pattern, the absorbance changed smoothly and no absorption peak was observed around 620 nm. Depending on the absorption difference in the wavelength range from 300 to 450 nm, this pattern can be divided into type I and type II. Type I only had a absorption peak near 260 nm, with the similar spectrum of chromophoric dissolved organic matter (CDOM) in the wavelength range from 250 to 800 nm. Type II had absorption peak respectively near 260 and 330 nm. In single peak pattern and two peaks pattern, significant absorption peak of phycocyanin appeared around 620 nm. Compared to the other patterns, single peak pattern was more similar to that of standard sample and single algae samples, but different in their maximum absorption peaks position and relative absorption intensity in the wavelength range of 250 approximately 300, 300 approximately 450 and 500 approximately 700 nm, because of different algae species and purity after extraction. In the two peaks pattern, another absorption peak appeared at 670nm, with the absorption shoulder from 350 to 450 nm, and shared the absorption characteristics of phycocyanin and chlorophyll complex protein. The research can provide a basic support for the phycocyanin quantitation and blooms monitoring in Taihu Lake. PMID:25095426

  2. UV-VIS backscattering measurements on atmospheric particles mixture using polarization lidar coupled with numerical simulations and laboratory experiments

    NASA Astrophysics Data System (ADS)

    Miffre, Alain; Francis, Mirvatte; Anselmo, Christophe; Rairoux, Patrick

    2015-04-01

    As underlined by the latest IPCC report [1], tropospheric aerosols are nowadays recognized as one of the main uncertainties affecting the Earth's climate and human health. This issue is not straightforward due to the complexity of these nanoparticles, which present a wide range of sizes, shapes and chemical composition, which vary as a function of altitude, especially in the troposphere, where strong temperature variations are encountered under different water vapour content (from 10 to 100 % relative humidity). During this oral presentation, I will first present the scientific context of this research. Then, the UV-VIS polarimeter instrument and the subsequent calibration procedure [2] will be presented, allowing quantitative evaluation of particles backscattering coefficients in the atmosphere. In this way, up to three-component particles external mixtures can be partitioned into their spherical and non-spherical components, by coupling UV-VIS depolarization lidar measurements with numerical simulations of backscattering properties specific to non-spherical particles, such as desert dust or sea-salt particles [3], by applying the T-matrix numerical code [4]. This combined methodology is new, as opposed to the traditional approach using the lidar and T-matrix methodologies separately. In complement, recent laboratory findings [5] and field applications [6] will be presented, enhancing the sensitivity of the UV-VIS polarimeter. References [1] IPCC report, Intergovernmental Panel on Climate Change, IPCC, (2013). [2] G. David, A. Miffre, B. Thomas, and P. Rairoux: "Sensitive and accurate dual-wavelength UV-VIS polarization detector for optical remote sensing of tropospheric aerosols," Appl. Phys. B 108, 197-216 (2012). [3] G. David, B. Thomas, T. Nousiainen, A. Miffre and P. Rairoux: "Retrieving simulated volcanic, desert dust, and sea-salt particle properties from two / three-component particle mixtures using UV-VIS polarization Lidar and T-matrix," Atmos. Chem Phys

  3. Structure of P3HT crystals, thin films, and solutions by UV/Vis spectral analysis.

    PubMed

    Böckmann, Marcus; Schemme, Thomas; de Jong, Djurre H; Denz, Cornelia; Heuer, Andreas; Doltsinis, Nikos L

    2015-11-21

    Optical absorption spectra of poly(3-hexylthiophene) (P3HT) are calculated in solution, spin-coated thin films, and the bulk crystal using a multiscale simulation approach. The structure of the amorphous thin film is obtained from coarse grained molecular dynamics (MD) simulations and subsequent back-mapping onto an atomistic force field representation. The absorption spectra are computed using TDDFT by statistically averaging over an ensemble of molecules taken from the MD simulations. Experimental UV/Vis spectra of spin-coated thin films and solutions are recorded with varying ratios of 'good' versus 'poor' solvent. The theoretical approach is able to faithfully predict the spectral position in the various phases and offers fundamental insight into the cause of any spectral shifts. The position of the main absorption peak is found to be chiefly determined by the level of torsion between the thiophene rings inside each molecule, while intermolecular effects are less important. Hence, optical absorption spectra hold valuable clues about the microscopic structure of disordered P3HT phases. PMID:26443229

  4. Solvation and Deprotonation Dynamics in Reverse Micelles via Broadband Femtoseond Transient Absorption (BFTA) Spectroscopy

    NASA Astrophysics Data System (ADS)

    Cole, Richard

    2009-10-01

    Broadband femtosecond transient absorption (BFTA) spectroscopy is a useful tool in characterizing femtosecond and picosecond physical and chemical dynamics such as solvation, electron transfer, and deprotonation dynamics. This presentation will focus on our most recent results, which utilize BFTA spectroscopy in the ultraviolet-visible (UV-vis) spectral range to probe deprotonation and solvation dynamics in the nanoscopic confinement of reverse micelles. In these studies, pyranine, a `photo-acid', probes both solvation and deprotonation dynamics in reverse micelles formed from cationic (cetyl trimethylammonium bromide, CTAB), anionic (sodium dioctyl sulfosuccinate, AOT), and neutral (polyoxyethylene nonylphenylether, Igepal) surfactants. Dynamic behavior will be discussed in terms of the degree of nanoscopic confinement (micellar size) and the impact of varying interfacial environments.

  5. X-ray Absorption Spectroscopy

    SciTech Connect

    Yano, Junko; Yachandra, Vittal K.

    2009-07-09

    This review gives a brief description of the theory and application of X-ray absorption spectroscopy, both X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS), especially, pertaining to photosynthesis. The advantages and limitations of the methods are discussed. Recent advances in extended EXAFS and polarized EXAFS using oriented membranes and single crystals are explained. Developments in theory in understanding the XANES spectra are described. The application of X-ray absorption spectroscopy to the study of the Mn4Ca cluster in Photosystem II is presented.

  6. Interaction between morin and AOT reversed micelles--studies with UV-vis at 25 °C.

    PubMed

    Bhattarai, Ajaya; Wilczura-Wachnik, H

    2014-01-30

    The precise measurements of morin absorbance in presence of surfactant/solvent/water systems at 25 °C by UV-vis technique are reported. The surfactant used in presented study was sodium bis(2-ethylhexyl) sulfosuccinate called Aerosol-OT or AOT. The solvents selected were: ethanol, ethylene glycol, and n-decanol. The concentrations of AOT were varied between 0.001 and 0.4 mol/kg. Morin concentration in quvette during UV-vis registration was not equals in all solvent because of its different solubility and absorption intensity depending on the solvent. Water concentration in the studied systems was defined by R parameter according to relation: R=[H2O]/[AOT] and was equal 0, 30 and 40 in ethanol; 0, 10, 20 and 30 in ethylene glycol and 0, 10, 20, 30, and 40 in n-decanol. In presented work a Nernstian distribution of morin between the organic and micellar phases was assumed. The intensity of morin absorbance as a function of AOT concentration was analyzed. Using Non-linear Regression Procedure (NLREG) morin binding constant (K' [mol/kg]), and morin distribution constant (K) between organic phase and AOT micellar phase have been calculated. The experimental results have shown a significant influence of solvent, surfactant and water presence on morin UV-vis spectrum. Calculated data pointed out on different transfer of morin molecules from the organic to micellar phase depending on the solvent. Moreover, results of calculations indicate on competition between morin and water molecules interacting with AOT polar heads. Morin molecules privileged location in AOT reversed micelles strongly depends on the solvent. In case of systems with ethylene glycol as solvent is possible morin molecules location in polar cores of AOT reversed micelles as results of strong interaction between AOT polar heads and morin hydroxyl groups, whereas in case of ethanol and n-decanol morin molecules are located in palisade layer. PMID:24239834

  7. Possibility of VOx/SiO2 Complexes Speciation: Comparative Multi-wavelength Raman and DR UV-vis Study

    NASA Astrophysics Data System (ADS)

    Bulánek, Roman; Čičmanec, Pavel; Setnička, Michal

    Raman spectroscopy is one of the very often used spectroscopic methods for characterization of vanadium surface species. However, Raman spectra of VOx-silica systems are more complex and interpretation is more difficult in comparison with other supports (like Al2O3, ZrO2, TiO2 or Nb2O5) because there is strong vibrational coupling between the vanadia species and the silica support. Therefore, assignment and interpretation of some vibrational bands is still subject of controversy. This fact results in incongruity of suggested molecular structure and population of individual vanadium surface complexes. In this contribution, we present systematic comparative study of diffuse reflectance UV-vis spectra and Raman spectra excited by 325 and 514.5 nm lasers obtained on set of dehydrated vanadium modifed hexagonal mesoporous silica (VOx-HMS) samples with vanadium loading from 2 up to 12 wt. %. We prove that changes in population of oligomeric and monomeric VOx species in individual samples are not manifested by significant changes in the character of Raman signals. On the other hand it is evident that with increasing of vanadium loadings the UV-vis spectra show systematic changes. Raman spectroscopy is useful characterization technique for detection presence of very small amount of V2O5 microcrystallites, especially if suitable wavelength of laser is used for remarkable resonant enhancement of Raman intensity of its bands (e.g. 514.5 nm).

  8. Solvent-Dictated Lithium Sulfur Redox Reactions: An Operando UV-vis Spectroscopic Study.

    PubMed

    Zou, Qingli; Lu, Yi-Chun

    2016-04-21

    Fundamental understanding of solvent's influence on Li-S redox reactions is required for rational design of electrolyte for Li-S batteries. Here we employ operando UV-vis spectroscopy to reveal that Li-S redox reactions in high-donor-number solvents, for example, dimethyl sulfoxide (DMSO), undergo multiple electrochemical and chemical reactions involving S8(2-), S6(2-), S4(2-), and S3(•-), where S3(•-) is the most stable and dominant reaction intermediate. In low-donor-number solvents, for example, 1,3-dioxolane:1,2-dimethoxyethane, the dominant reaction intermediate, is found to be S4(2-). The stability of these main polysulfide intermediates determines the reaction rates of the disproportionation/dissociation/recombination of polysulfides and thereby affects the reaction rates of the Li-S batteries. As an example, we show that dimethylformamide, a high-donor-number solvent, which exhibits stronger stabilization of S3(•-) compared with DMSO, significantly reduces Li-S cell polarization compared with DMSO. Our study reveals solvent-dependent Li-S reaction pathways and highlights the role of polysulfide stability in the efficiency of Li-S batteries. PMID:27050386

  9. Synthesis, spectroscopic (UV-vis and GIAO NMR), crystallographic and theoretical studies of triazine heterocyclic derivatives

    NASA Astrophysics Data System (ADS)

    Khan, Salman A.; Obaid, Abdullah Y.; Al-Harbi, Laila M.; Arshad, Muhammad Nadeem; Şahin, Onur; Ersanlı, Cem Cüneyt; Abdel-Rehman, R. M.; Asiri, Abdullah M.; Hursthouse, Michael B.

    2015-09-01

    This work presents the synthesis and characterization of triazine heterocyclic derivatives. The spectroscopic properties like nuclear magnetic resonance [NMR, (1H and 13C)] were recorded in CDCl3 solution and Ultraviolet-Visible (UV-vis) absorption spectrums of compounds, 5,6-diphenyl-[1,2,4]triazin-3-ylamine (1), (5,6-diphenyl-[1,2,4]triazin-3-yl)-hydrazine (2) and 5,6-diphenyl-4H-[1,2,4] triazine-3-thione (3), were recorded in the range of 200-800 nm, using chloroform as base solvent. Molecular geometry of compounds with triazine heterocyclic derivative in the ground state have been calculated using the density functional theory (DFT) with 6-31G(d,p) basis set and compared with the X-ray experimental data. The calculated results show that the optimized geometry can well reproduce the crystal structures. Total static dipole moment (μ), the average linear polarizability (α) and the first hyperpolarizability (β) values of the investigated molecules have been computed using the same methods. The energetic behavior of compounds in solvent media has been examined using B3LYP method with the 6-31G(d,p) basis set by applying the polarizable continuum model (PCM). The total energy of compounds decreases with increasing polarity of the solvent. Frontier molecular orbitals and the molecular electrostatic potential (MEP), 1H NMR, and 13C NMR of three triazine derivatives were investigated using theoretical calculations. The linear polarizabilities and first hyperpolarizabilities of the studied molecules indicate that the compounds 1-3 can be used as a good nonlinear optical material (NLO). Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital (GIAO) method. Comparison of the NMR chemical shifts, absorption wavelengths with the experimental values revealed that DFT and time dependent-density functional theory (TD-DFT) method produce generally closer to good results.

  10. Spectroscopic ellipsometry and UV-vis studies at room temperature of the novel organic-inorganic hybrid of salt Bis (4-acetylanilinium) tetrachlorocadmiate

    NASA Astrophysics Data System (ADS)

    Jellibi, A.; Chaabane, I.; Guidara, K.

    2016-05-01

    The optical properties of Bis (4-acetylanilinium) tetrachlorocadmiate compound were studied using phase modulated spectroscopic ellipsometry (PMSE) and ultraviolet-visible (UV-Vis) spectroscopy in the range 200-800 nm. The optical absorbance were measured in order to deduce the absorption coefficient α and optical band gap Eg, thus the Tauc model was used to determine the optical gap energy of the synthesized (C8H10NO)2CdCl4 compound. The analysis of the data revealed the existence of optical allowed direct transition mechanisms with the band gap energy equal to 3.17 eV. On the other hand the single-effective-oscillator model was used to fit the calculated data to the experimental ellipsometric spectra. Thus the values of the dispersion energy and single-oscillator strength are determined. Also, the extinction coefficient, refractive index, dispersion parameter and both the real εr and imaginary parts εi of the dielectric permittivity of Bis (4-acetylanilinium) tetrachlorocadmiate compound were calculated and the results are discussed.

  11. Explaining Space-Weathering Effects on UV-Vis-NIR Spectra with Light-Scattering Methods

    NASA Astrophysics Data System (ADS)

    Penttilä, Antti; Väisänen, Timo; Martikainen, Julia; Kohout, Tomas; Muinonen, Karri

    2015-11-01

    Space-weathering (SW) introduces changes to the asteroid reflectance spectra. In silicate minerals, SW is known to darken the spectra and reduce the silicate absorption band depths. In olivine, the neutral slope in Vis and NIR wavelengths is becoming positive [1]. In pyroxene, the positive slope over the 1 µm absorption band is decreasing, and the negative slope over the 2 µm band is increasing towards positive values with increasing SW [2].The SW process generates small nanophase iron (npFe0) inclusions in the surface layers of mineral grains. The inclusions are some tens of nm in size. This mechanism has been linked to the Moon and to a certain extent also to the silicate-rich S-complex asteroids.We offer two simple explanations from light-scattering theory to explain the SW effects on the spectral slope. First, the npFe0 will introduce a posititive general slope (reddening) to the spectra. The npFe0 inclusions (~10 nm) are in the Rayleigh domain with the wavelength λ in the UV-Vis-NIR range. Their absorption cross-section follows approximately the 1/λ-relation from the Rayleigh theory. Absorption is more efficient in the UV than in the NIR wavelengths, therefore the spectra are reddening.Second, the effect of npFe0 absorption is more efficient for originally brighter reflectance values. Explanation combines the effective medium theory and the exponential attenuation in the medium. When adding a small amount of highly absorbing npFe0, the effective absorption coefficient k will increase approximately the same Δk for the typical values of silicates. This change will increase more effectively the exponential attenuation if the original k was very small, and thus the reflectance high. Therefore, both positive and negative spectral slopes will approach zero with SW.We conclude that the SW will introduce a general reddening, and neutralize local slopes. This is verified using the SIRIS code [3], which combines geometric optics with small internal diffuse

  12. Space weathering of asteroidal surfaces. Influence on the UV-Vis spectra

    NASA Astrophysics Data System (ADS)

    Kaňuchová, Z.; Baratta, G. A.; Garozzo, M.; Strazzulla, G.

    2010-07-01

    Context. The surfaces of airless bodies in the Solar System are continuously altered by the bombardment of micrometeoroids and irradiation by solar wind, flares, and cosmic particles. Major effects of this process - space weathering - are darkening and “reddening” of the spectra of surface materials, as well as a “degrading” of absorption features. Aims: We studied the changes induced by energetic ion irradiation in the ultraviolet-visual-near-infrared (UV-Vis-NIR) (0.2-0.98 μm) reflectance spectra of targets selected to mimic the surfaces of airless bodies in the inner Solar System. Our chosen targets are olivine pellets, pure or covered by an organic polymer (polystyrene), which is transparent before irradiation. Polystyrene is used as a template for organic matter of low volatility that can be present on asteroidal surfaces. Moreover we measured the changes induced by ion irradiation in the absorption coefficient of the polymer. The purpose was to have a tool to better compare laboratory with observed spectra and distinguish between planetary objects with pure silicate surfaces and those whose surface is covered by organic matter exposed to cosmic ion bombardment. Methods: The samples were irradiated in vacuum, at room temperature, with 200 keV protons or 200-400 keV argon ions. Before, during, and after irradiation diffuse reflectance spectra were acquired. Polystyrene films were also deposited on quartz substrates and irradiated while transmittance spectra were recorded. Results: We measured the variations of the absorption coefficient of polystyrene as a function of ion fluence. We showed that after ion irradiation the diffuse reflectance spectra of the samples covered by organics exhibit a much more significant variation than those of pure silicates. The spectra of targets made of olivine plus polystyrene can be fitted by using the measured absorption coefficient of polystyrene. Conclusions: The results obtained for pure olivine extend to the UV the

  13. Principal component analysis of UV-VIS-NIR transmission spectra of Moldavian matured wine distillates

    NASA Astrophysics Data System (ADS)

    Khodasevich, Mikhail A.; Trofimova, Darya V.; Nezalzova, Elena I.

    2011-02-01

    Principal component analysis of UV-VIS-NIR transmission spectra of matured wine distillates (1-40 years aged) produced by three Moldavian manufacturers allows to characterize with sufficient certainty the eleven chemical parameters of considered alcoholic beverages: contents of acetaldehyde, ethyl acetate, furfural, vanillin, syringic aldehyde and acid, etc.

  14. Principal component analysis of UV-VIS-NIR transmission spectra of Moldavian matured wine distillates

    NASA Astrophysics Data System (ADS)

    Khodasevich, Mikhail A.; Trofimova, Darya V.; Nezalzova, Elena I.

    2010-09-01

    Principal component analysis of UV-VIS-NIR transmission spectra of matured wine distillates (1-40 years aged) produced by three Moldavian manufacturers allows to characterize with sufficient certainty the eleven chemical parameters of considered alcoholic beverages: contents of acetaldehyde, ethyl acetate, furfural, vanillin, syringic aldehyde and acid, etc.

  15. Sequential capillary electrophoresis analysis using optically gated sample injection and UV/vis detection.

    PubMed

    Liu, Xiaoxia; Tian, Miaomiao; Camara, Mohamed Amara; Guo, Liping; Yang, Li

    2015-10-01

    We present sequential CE analysis of amino acids and L-asparaginase-catalyzed enzyme reaction, by combing the on-line derivatization, optically gated (OG) injection and commercial-available UV-Vis detection. Various experimental conditions for sequential OG-UV/vis CE analysis were investigated and optimized by analyzing a standard mixture of amino acids. High reproducibility of the sequential CE analysis was demonstrated with RSD values (n = 20) of 2.23, 2.57, and 0.70% for peak heights, peak areas, and migration times, respectively, and the LOD of 5.0 μM (for asparagine) and 2.0 μM (for aspartic acid) were obtained. With the application of the OG-UV/vis CE analysis, sequential online CE enzyme assay of L-asparaginase-catalyzed enzyme reaction was carried out by automatically and continuously monitoring the substrate consumption and the product formation every 12 s from the beginning to the end of the reaction. The Michaelis constants for the reaction were obtained and were found to be in good agreement with the results of traditional off-line enzyme assays. The study demonstrated the feasibility and reliability of integrating the OG injection with UV/vis detection for sequential online CE analysis, which could be of potential value for online monitoring various chemical reaction and bioprocesses. PMID:26040711

  16. Spec UV-Vis: An Ultraviolet-Visible Spectrophotometer Simulation

    NASA Astrophysics Data System (ADS)

    Papadopoulos, N.; Limniou, Maria; Koklamanis, Giannis; Tsarouxas, Apostolos; Roilidis, Mpampis; Bigger, Stephen W.

    2001-11-01

    The software and its accompanying manual can be used to illustrate the recording of an absorption spectrum and the Beer-Lambert law (5-7) as well as various aspects of acid-base indicators such as the spectrophotometric determination of pKa (8), the isosbestic point (6, 9), and distribution diagrams (10, 11).

    Literature Cited

    1. Shiowatana, J. J. Chem. Educ. 1997, 74, 730.
    2. Altemose, I. R. J. Chem. Educ. 1986, 63, A216, A262.
    3. Piepmeier, E. H. J. Chem. Educ. 1973, 50, 640.
    4. Lott, P. F. J. Chem. Educ. 1968, 45, A89, A169, A182, A273.
    5. Skoog, D. A.; West, D. M.; Holler, F. J. Fundamentals of Analytical Chemistry, 7th ed.; Saunders College Publishing: Fort Worth, TX, 1996, Chapters 22-24.
    6. Christian, G. D. Analytical Chemistry, 5th ed.; Wiley: New York, 1994; Chapter 14.
    7. Kennedy, J. H. Analytical Chemistry--Principles, 2nd ed.; Saunders College Publishing: New York, 1990; Chapters 11,12.
    8. Patterson, G. S. J. Chem. Educ. 1999, 76, 395.
    9. Harris, D. C. Quantitative Chemical Analysis, 5th ed.; Freeman: New York, 1997; Chapters 19, 20.
    10. Butler, J. N. Ionic Equilibrium--A Mathematical Approach; Addison-Wesley: Reading, MA, 1964; Chapter 5.
    11. Sawyer, C. A.; McCarty, P. L.; Parkin, G. F. Chemistry for Environmental Engineering, 4th ed.; McGraw-Hill: Singapore, 1994; Chapter 4.

  17. Microsecond X-ray Absorption Spectroscopy Identification of Co(I) Intermediates in Cobaloxime-Catalyzed Hydrogen Evolution.

    PubMed

    Smolentsev, Grigory; Cecconi, Bianca; Guda, Alexander; Chavarot-Kerlidou, Murielle; van Bokhoven, Jeroen A; Nachtegaal, Maarten; Artero, Vincent

    2015-10-19

    Rational development of efficient photocatalytic systems for hydrogen production requires understanding the catalytic mechanism and detailed information about the structure of intermediates in the catalytic cycle. We demonstrate how time-resolved X-ray absorption spectroscopy in the microsecond time range can be used to identify such intermediates and to determine their local geometric structure. This method was used to obtain the solution structure of the Co(I) intermediate of cobaloxime, which is a non-noble metal catalyst for solar hydrogen production from water. Distances between cobalt and the nearest ligands including two solvent molecules and displacement of the cobalt atom out of plane formed by the planar ligands have been determined. Combining in situ X-ray absorption and UV/Vis data, we demonstrate how slight modification of the catalyst structure can lead to the formation of a catalytically inactive Co(I) state under similar conditions. Possible deactivation mechanisms are discussed. PMID:26388205

  18. Neural network analysis of spectroscopic data of lycopene and beta-carotene content in food samples compared to HPLC-UV-vis.

    PubMed

    Cámara, Montaña; Torrecilla, José S; Caceres, Jorge O; Sánchez Mata, M Cortes; Fernández-Ruiz, Virginia

    2010-01-13

    In this study a neural network (NN) model was designed to predict lycopene and beta-carotene concentrations in food samples, combined with a simple and fast technique, such as UV-vis spectroscopy. The measurement of the absorbance at 446 and 502 nm of different beta-carotene and lycopene standard mixtures was used to optimize a neural network based on a multilayer perceptron (MLP) (learning and verification process). Then, for validation purposes, the optimized NN has been applied to determine the concentration of both compounds in food samples (fresh tomato, tomato concentrate, tomato sauce, ketchup, tomato juice, watermelon, medlar, green pepper, and carrots), comparing the NN results with the known values of these compounds obtained by analytical techniques (UV-vis and HPLC). It was concluded that when the MLP-NN is used within the range studied, the optimized NN is able to estimate the beta-carotene and lycopene concentrations in food samples with an adequate accuracy, solving the UV-vis interference of beta-carotene and lycopene. PMID:19919099

  19. Ultraviolet-visible absorptive features of water extractable and humic fractions of animal manure and compost

    Technology Transfer Automated Retrieval System (TEKTRAN)

    UV-vis spectroscopy is a useful tool for characterizing water extractable or humic fractions of natural organic matter (WEOM). Whereas the whole UV-visible spectra of these fractions are more or less featureless, the specific UV absorptivity at 254 and 280 nm as well as spectral E2/E3 and E4/E6 rat...

  20. Bis(mu-oxo)dicopper in Cu-ZSM-5 and its role in the decomposition of NO: a combined in situ XAFS, UV-vis-near-IR, and kinetic study.

    PubMed

    Groothaert, Marijke H; van Bokhoven, Jeroen A; Battiston, Andrea A; Weckhuysen, Bert M; Schoonheydt, Robert A

    2003-06-25

    In situ XAFS combined with UV-vis-near-IR spectroscopy are used to identify the active site in copper-loaded ZSM-5 responsible for the catalytic decomposition of NO. Cu-ZSM-5 was probed with in situ XAFS (i) after O(2) activation and (ii) while catalyzing the direct decomposition of NO into N(2) and O(2). A careful R-space fitting of the Cu K-edge EXAFS data is presented, including the use of different k-weightings and the analysis of the individual coordination shells. For the O(2)-activated overexchanged Cu-ZSM-5 sample a Cu.Cu contribution at 2.87 A with a coordination number of 1 is found. The corresponding UV-vis-near-IR spectrum is characterized by an intense absorption band at 22 700 cm(-1) and a relatively weaker band at 30 000 cm(-1), while no corresponding EPR signal is detected. Comparison of these data with the large databank of well-characterized copper centers in enzymes and synthetic model complexes leads to the identification of the bis(mu-oxo)dicopper core, i.e. [Cu(2)(mu-O)(2)](2+). After dehydration in He, Cu-ZSM-5 shows stable NO decomposition activity and the in situ XAFS data indicate the formation of a large fraction of the bis(mu-oxo)dicopper core during reaction. When the Cu/Al ratio of Cu-ZSM-5 exceeds 0.2, both the bis(mu-oxo)dicopper core is formed and the NO decomposition activity increases sharply. On the basis of the in situ measurements, a reaction cycle is proposed in which the bis(mu-oxo)dicopper core forms the product O(2) on a single active site and realizes the continuous O(2) release and concomitant self-reduction. PMID:12812505

  1. Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde

    NASA Astrophysics Data System (ADS)

    Abbas, Ashgar; Gökce, Halil; Bahçeli, Semiha

    2016-01-01

    In this study, the 4-hexyloxy-3-methoxybenzaldehyde compound as one of the derivatives of vanillin which is a well known flavoring agent, C14H20O3, has been investigated by experimentally and extensively utilizing density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. In this context, the optimized geometry, vibrational frequencies, 1H and 13C NMR chemical shifts, UV-vis. (in gas phase and in methanol solvent) spectra, HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic parameters and atomic charges of 4-hexyloxy-3-methoxybenzaldehyde have been calculated. In addition, theoretically predicted IR, Raman and UV-vis. (in gas phase and in methanol solvent) spectra of the mentioned molecule have been constructed. The results calculated were compared with the experimental data.

  2. Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde.

    PubMed

    Abbas, Ashgar; Gökce, Halil; Bahçeli, Semiha

    2016-01-01

    In this study, the 4-hexyloxy-3-methoxybenzaldehyde compound as one of the derivatives of vanillin which is a well known flavoring agent, C14H20O3, has been investigated by experimentally and extensively utilizing density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. In this context, the optimized geometry, vibrational frequencies, (1)H and (13)C NMR chemical shifts, UV-vis. (in gas phase and in methanol solvent) spectra, HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic parameters and atomic charges of 4-hexyloxy-3-methoxybenzaldehyde have been calculated. In addition, theoretically predicted IR, Raman and UV-vis. (in gas phase and in methanol solvent) spectra of the mentioned molecule have been constructed. The results calculated were compared with the experimental data. PMID:25736185

  3. Photodegradation of ibuprofen under UV-Vis irradiation: mechanism and toxicity of photolysis products.

    PubMed

    Li, Fu Hua; Yao, Kun; Lv, Wen Ying; Liu, Guo Guang; Chen, Ping; Huang, Hao Ping; Kang, Ya Pu

    2015-04-01

    The photodegradation of ibuprofen (IBP) in aqueous media was studied in this paper. The degradation mechanism, the reaction kinetics and toxicity of the photolysis products of IBP under UV-Vis irradiation were investigated by dissolved oxygen experiments, quenching experiments of reactive oxygen species (ROS), and toxicity evaluation utilizing Vibrio fischeri. The results demonstrated that the IBP degradation process could be fitted by the pseudo first-order kinetics model. The degradation of IBP by UV-Vis irradiation included direct photolysis and self-sensitization via ROS. The presence of dissolved oxygen inhibited the photodegradation of IBP, which indicated that direct photolysis was more rapid than the self-sensitization. The contribution rates of ·OH and (1)O2 were 21.8 % and 38.6 % in self-sensitization, respectively. Ibuprofen generated a number of intermediate products that were more toxic than the base compound during photodegradation. PMID:25680932

  4. [BPNN simulation of photocatalytic degradation of reactive scarlet BES by UV-Vis spectrophotometer].

    PubMed

    Zhang, Yun-Tao; He, Guo-Li; Xiang, Ming-Li

    2009-10-01

    The use of chemometric techniques and multivariate experimental designs for the photocatalytic reaction of reactive scarlet BES in aqueous solution under ultraviolet light irradiation is described. The efficiency of photocatalytic degradation was evaluated by the analysis of the parameter of decoloration efficiency determined by UV absorption at 540 nm using a UV-Vis spectrophotometer in different conditions. Five factors, such as the amount of titanium oxide ([TiO2]), the concentrations of reactive scarlet BES (c(0)), irradiation time (t), the pH value (pH) and temperature (T), were studied. [TiO2]. c(0), t and pH selected on the basis of the results of variance analysis by Plackett-Burman design were used as independent variables. Training sets and test sets of back propagation neural network (BPNN) were formed by Box-Behnken design and uniform design U10 (10 x 5(2) x 2) respectively. The process of photocatalytic degradation of the target object was simulated by the BPNN model. The correlation coefficient (r) of the calculation results for training set and test set by BPNN is 0.996 4 and 0.963 6 respectively, and the mean relative errors between the predictive value and experimental value of decoloration efficiency are 6.14 and 7.76, respectively. The modeled BPNN was applied to analyze the influence of four factors on decoloration efficiency. The results showed that the initial conditions of c(0) being lower, pH 5.0 and appropriate amount of [TiO2] contribute to improving the decoloration efficiency of reactive scarlet BES. Under the condition of c(0) = 40 mg x L(-1), the optimized experimental condition of the system was obtained: [TiO2] = 1.20 g x L(-1) and pH 5.0. Under the optimized experimental condition, the experimental value of decoloration efficiency is 98.20% when irradiation time is 35 minutes and the predictive value of decoloration efficiency is 99.16% under the same condition. The relative error of decoloration efficiency between the predictive

  5. Radical protection by differently composed creams in the UV/VIS and IR spectral ranges.

    PubMed

    Meinke, Martina C; Syring, Felicia; Schanzer, Sabine; Haag, Stefan F; Graf, Rüdiger; Loch, Manuela; Gersonde, Ingo; Groth, Norbert; Pflücker, Frank; Lademann, Jürgen

    2013-01-01

    Modern sunscreens are well suited to provide sufficient protection in the UV range because the filter substances absorb or scatter UV radiation. Although up to 50% of radicals are formed in the visible and infrared spectral range during solar radiation protection strategies are not provided in this range. Previous investigations of commercially available products have shown that in addition to physical filters, antioxidants (AO) are necessary to provide protective effects in the infrared range by neutralizing already formed radicals. In this study, the efficacy of filter substances and AO to reduce radical formation in both spectral ranges was investigated after UV/VIS or IR irradiation. Optical properties and radical protection were determined for the investigated creams. It was found that organic UV filters lower radical formation in the UV/VIS range to 35% compared to untreated skin, independent of the presence of AO. Further reduction to 14% was reached by addition of 2% physical filters, whereas physical filters alone were ineffective in the UV/VIS range due to the low concentration. In contrast, this filter type reduced radical formation in the IR range significantly to 65%; similar effects were aroused after application of AO. Sunscreens which contain organic UV filters, physical filters and AO ensure protection in the complete solar spectrum. PMID:23844556

  6. Comparison of UV-VIS and FDOM sensors for in situ monitoring of stream DOC concentrations

    NASA Astrophysics Data System (ADS)

    Lee, E.-J.; Yoo, G.-Y.; Jeong, Y.; Kim, K.-U.; Park, J.-H.; Oh, N.-H.

    2015-05-01

    Optical measurements using ultraviolet-visible (UV-VIS) spectrophotometric sensors and fluorescent dissolved organic matter (FDOM) sensors have recently been used as proxies of dissolved organic carbon (DOC) concentrations in streams and rivers at a high temporal resolution. Despite the merits of the sensors, temperature changes and particulate matter in water can interfere with the sensor readings, over- or underestimating DOC concentrations. However, little efforts have been made to compare responses of the two types of the sensors to critical interferences such as temperature and turbidity. The performance of a UV-VIS sensor and an FDOM sensor was compared in both laboratory experiments and in situ monitoring in a forest stream in Korea during three storm events. Although the UV-VIS sensor did not require temperature correction in laboratory experiments using the forest stream water, the deviations of its values from the DOC concentrations measured with a TOC analyzer increased linearly as turbidity increased. In contrast, the FDOM sensor outputs decreased significantly as temperature or turbidity increased, requiring temperature and turbidity correction for in situ monitoring of DOC concentrations. The results suggest that temperature correction is relatively straightforward but turbidity correction may not be simple because the attenuation of light by particles can significantly reduce the sensitivity of the sensors in highly turbid waters. Shifts in composition of fluorophores also need to be carefully tracked using periodically collected samples since light absorbance and fluorescence can vary as the concentrations of dominant fluorophores change.

  7. Photodissociation of thioglycolic acid studied by femtosecond time-resolved transient absorption spectroscopy

    SciTech Connect

    Attar, Andrew R.; Blumling, Daniel E.; Knappenberger, Kenneth L. Jr.

    2011-01-14

    Steady-state and time-resolved spectroscopies were employed to study the photodissociation of both the neutral (HS-CH{sub 2}-COOH) and doubly deprotonated ({sup -}S-CH{sub 2}-COO{sup -}) forms of thioglycolic acid (TGA), a common surface-passivating ligand used in the aqueous synthesis and organization of semiconducting nanostructures. Room temperature UV-Vis absorption spectroscopy indicated strong absorption by the S{sub 1} and S{sub 2} excited states at 250 nm and 185 nm, respectively. The spectrum also contained a weaker absorption band that extended to approximately 550 nm, which was assigned to the {pi}{sub CO}{sup *}(leftarrow)n{sub O} transition. Femtosecond time-resolved transient absorption spectroscopy was performed on TGA using 400 nm excitation and a white-light continuum probe to provide the temporally and spectrally resolved data. Both forms of TGA underwent a photoinduced dissociation from the excited state to form an {alpha}-thiol-substituted acyl radical ({alpha}-TAR, S-CH{sub 2}-CO). For the acidic form of TGA, radical formation occurred with an apparent time constant of 60 {+-} 5 fs; subsequent unimolecular decay took 400 {+-} 60 fs. Similar kinetics were observed for the deprotonated form of TGA (70 {+-} 10 fs radical formation; 420 {+-} 40 fs decay). The production of the {alpha}-TAR was corroborated by the observation of its characteristic optical absorption. Time-resolved data indicated that the photoinduced dissociation of TGA via cleavage of the C-OH bond occurred rapidly ({<=}100 fs). The prevalence of TGA in aqueous semiconducting nanoparticles makes its absorption in the visible spectral region and subsequent dissociation key to understanding the behavior of nanoscale systems.

  8. Aligned silver nanorod arrays as substrates for surface-enhanced infrared absorption spectroscopy.

    PubMed

    Leverette, C L; Jacobs, S A; Shanmukh, S; Chaney, S B; Dluhy, R A; Zhao, Y-P

    2006-08-01

    Preferentially aligned silver nanorod arrays prepared by oblique angle vapor deposition were evaluated as substrates for surface-enhanced infrared absorption (SEIRA) spectroscopy. These nanorod arrays have an irregular surface lattice and are composed of tilted, cylindrically shaped nanorods that have an average length of 868 nm +/- 95 nm and an average diameter of 99 nm +/- 29 nm. The overall enhancement factor for chemisorbed organic films of para-nitrobenzoic acid (PNBA) deposited onto the Ag nanorod arrays analyzed by external reflection SEIRA was calculated to be 31 +/- 9 compared to infrared reflection-absorption spectroscopy (IRRAS) obtained from a 500 nm Ag film substrate. This enhancement is attributed to the unique optical properties of the nanorod arrays as well as the increased surface area provided by the nanorod substrate. SEIRA reflection-absorbance intensity was observed with both p- and s-polarized incident radiation with angles of incidence ranging from 25 degrees to 80 degrees . The largest intensity was achieved with p-polarization and incident angles larger than 75 degrees . Polarization-dependent ultraviolet/visible/near-infrared (UV/Vis/NIR) spectra of the nanorod arrays demonstrate that the red-shifted surface plasmon peaks of the elongated nanorods may be partially responsible for the observed SEIRA response. The SEIRA detection limit for the Ag nanorod arrays was estimated to be 0.08 ng/cm(2). Surface-enhanced Raman scattering (SERS) and SEIRA analysis of chemisorbed PNBA utilizing the same nanorod substrate is demonstrated. PMID:16925927

  9. Absorption Spectroscopy in Homogeneous and Micellar Solutions.

    ERIC Educational Resources Information Center

    Shah, S. Sadiq; Henscheid, Leonard G.

    1983-01-01

    Describes an experiment which has helped physical chemistry students learn principles of absorption spectroscopy, the effect of solvent polarity on absorption spectra, and some micellar chemistry. Background information and experimental procedures are provided. (JN)

  10. Graphene intracavity spaser absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Lozovik, Yu. E.; Nechepurenko, I. A.; Dorofeenko, A. V.

    2016-09-01

    We propose an intracavity plasmon absorption spectroscopy method based on graphene active plasmonics. It is shown that the plasmonic cavity contribution to the sensitivity is proportional to the quality factor Q of the graphene plasmonic cavity and reaches two orders of magnitude. The addition of gain medium into the cavity increases the sensitivity of method. Maximum sensitivity is reached in the vicinity of the plasmon generation threshold. The gain contribution to the sensitivity is proportional to Q1/2. The giant amplification of sensitivity in the graphene plasmon generator is associated with a huge path length, limited only by the decoherence processes. An analytical estimation of the sensitivity to loss caused by analyzed particles (molecules, nanoparticles, etc.) normalized by the single pass plasmon scheme is derived. Usage of graphene nanoflakes as plasmonic cavity allows a high spatial resolution to be reached, in addition to high sensitivity.

  11. Raman, IR, UV-vis and EPR characterization of two copper dioxolene complexes derived from L-dopa and dopamine

    NASA Astrophysics Data System (ADS)

    Barreto, Wagner J.; Barreto, Sônia R. G.; Ando, Rômulo A.; Santos, Paulo S.; DiMauro, Eduardo; Jorge, Thiago

    2008-12-01

    The anionic complexes [Cu(L 1-) 3] 1-, L - = dopasemiquinone or L-dopasemiquinone, were prepared and characterized. The complexes are stable in aqueous solution showing intense absorption bands at ca. 605 nm for Cu(II)-L-dopasemiquinone and at ca. 595 nm for Cu(II)-dopasemiquinone in the UV-vis spectra, that can be assigned to intraligand transitions. Noradrenaline and adrenaline, under the same reaction conditions, did not yield Cu-complexes, despite the bands in the UV region showing that noradrenaline and adrenaline were oxidized during the process. The complexes display a resonance Raman effect, and the most enhanced bands involve ring modes and particularly the νCC + νCO stretching mode at ca. 1384 cm -1. The free radical nature of the ligands and the oxidation state of the Cu(II) were confirmed by the EPR spectra that display absorptions assigned to organic radicals with g = 2.0005 and g = 2.0923, and for Cu(II) with g = 2.008 and g = 2.0897 for L-dopasemiquinone and dopasemiquinone, respectively. The possibility that dopamine and L-dopa can form stable and aqueous-soluble copper complexes at neutral pH, whereas noradrenaline and adrenaline cannot, may be important in understanding how Cu(II)-dopamine crosses the cellular membrane as proposed in the literature to explain the role of copper in Wilson disease.

  12. Raman, IR, UV-vis and EPR characterization of two copper dioxolene complexes derived from L-dopa and dopamine.

    PubMed

    Barreto, Wagner J; Barreto, Sônia R G; Ando, Rômulo A; Santos, Paulo S; DiMauro, Eduardo; Jorge, Thiago

    2008-12-15

    The anionic complexes [Cu(L(1-))3](1-), L(-)=dopasemiquinone or L-dopasemiquinone, were prepared and characterized. The complexes are stable in aqueous solution showing intense absorption bands at ca. 605 nm for Cu(II)-L-dopasemiquinone and at ca. 595 nm for Cu(II)-dopasemiquinone in the UV-vis spectra, that can be assigned to intraligand transitions. Noradrenaline and adrenaline, under the same reaction conditions, did not yield Cu-complexes, despite the bands in the UV region showing that noradrenaline and adrenaline were oxidized during the process. The complexes display a resonance Raman effect, and the most enhanced bands involve ring modes and particularly the nuCC+nuCO stretching mode at ca. 1384 cm(-1). The free radical nature of the ligands and the oxidation state of the Cu(II) were confirmed by the EPR spectra that display absorptions assigned to organic radicals with g=2.0005 and g=2.0923, and for Cu(II) with g=2.008 and g=2.0897 for L-dopasemiquinone and dopasemiquinone, respectively. The possibility that dopamine and L-dopa can form stable and aqueous-soluble copper complexes at neutral pH, whereas noradrenaline and adrenaline cannot, may be important in understanding how Cu(II)-dopamine crosses the cellular membrane as proposed in the literature to explain the role of copper in Wilson disease. PMID:18534902

  13. Solvent Dependency of the UV-Vis Spectrum of Indenoisoquinolines: Role of Keto-Oxygens as Polarity Interaction Probes

    PubMed Central

    Coletta, Andrea; Castelli, Silvia; Chillemi, Giovanni; Sanna, Nico; Cushman, Mark; Pommier, Yves; Desideri, Alessandro

    2013-01-01

    Indenoisoquinolines are the most promising non-campthotecins topoisomerase IB inhibitors. We present an integrated experimental/computational investigation of the UV-Vis spectra of the IQNs parental compound (NSC314622) and two of its derivatives (NSC724998 and NSC725776) currently undergoing Phase I clinical trials. In all the three compounds a similar dependence of the relative absorption intensities at 270 nm and 290 nm on solvent polarity is found. The keto-oxygens in positions 5 and 11 of the molecular scaffold of the molecule are the principal chromophores involved in this dependence. Protic interactions on these sites are also found to give rise to absorptions at wavelength <250 nm observed in water solution, due to the stabilization of highly polarized tautomers of the molecule. These results suggest that the keto-oxygens are important polarizable groups that can act as useful interactors with the molecular receptor, providing at the same time an useful fingerprint for the monitoring of the drug binding to topoisomerase IB. PMID:24086299

  14. TDDFT study of UV-vis spectra of permethrin, cypermethrin and their beta-cyclodextrin inclusion complexes: A comparison of dispersion correction DFT (DFT-D3) and DFT

    NASA Astrophysics Data System (ADS)

    Chen, Feifei; Wang, Yujiao; Xie, Xiaomei; Chen, Meng; Li, Wei

    2014-07-01

    A comparative study of DFT and DFT-D3 has been carried out on the UV-vis absorption of permethrin, cypermethrin and their β-cyclodextrin inclusion complexes. The TDDFT method with PCM (or COSMO) model was adopted and B3LYP, BLYP and BLYP-D3 functionals were selected. Comparing the simulated spectra with experimental one, we can notice that pure BLYP functional can better reproduce the UV-vis spectra than hybrid B3LYP, but empirical dispersion corrections BLYP-D3 has better performance than BLYP. BLYP-D3 calculations reveal that the main absorption bands of permethrin and cypermethrin arise from the π → π* transition, after encapsulated by β-CD to form inclusion complexes, the host-guest intermolecular charge transfer (ICT) makes the main absorption bands to be changed significantly in wavelength and intensity.

  15. Inferring DOC export mechanisms from high-frequency, instream UV-VIS concentration measurements

    NASA Astrophysics Data System (ADS)

    Oosterwoud, Marieke; Musolff, Andreas; Keller, Toralf; Fleckenstein, Jan

    2015-04-01

    The flux of soil-derived dissolved organic carbon (DOC) is a significant term in terrestrial carbon budgets and, as a result, a dominant link between terrestrial and aquatic ecosystems. Concentrations of dissolved organic carbon in streams and rivers have been increasing in many parts of the world. Providers of drinking water from surface water reservoirs are increasingly facing problems as elevated DOC concentrations cause higher costs for removal and potentially to toxic by-products during chlorination. Mitigating these problems requires a mechanistic understanding of the controls and dynamics of DOC export from catchments. High frequency measurements using UV-vis absorbance as a proxy for DOC concentrations allow for improved evaluation of DOC concentration-discharge relationships in catchments. In addition, several UV-vis absorbance proxies (both single and multiple wavelength) can be used as an indicator of DOC quality. These relationships allow quantification of net DOC export, and may additionally provide new insights into the mechanisms that control DOC export dynamics. We aimed to evaluate the response and interaction of DOC concentrations and quality between a riparian zone soil and stream under different hydrological conditions. UV-vis sensors were installed in both the riparian soil and stream of two headwater catchments, the Hassel and Rappbode, in the Harz Mountains in Germany. The two headwater catchments are approximately equal in size, however, differ in their land-use. The Hassel catchment is dominated by agricultural land-use, whereas the Rappbode catchment is mainly forested. The DOC concentration-discharge relationships show intricate hysteretic behavior, which differs between locations and shifts in time. The rich data-set will allow for a characterization of space and time patterns of DOC export as well as changes in its quality, providing valuable new insights into the hydrologic mechanisms that govern the delivery of DOC to streams.

  16. XRD, lead equivalent and UV-VIS properties study of Ce and Pr lead silicate glasses

    SciTech Connect

    Alias, Nor Hayati Abdullah, Wan Shafie Wan Isa, Norriza Mohd Isa, Muhammad Jamal Md Zali, Nurazila Mat; Abdullah, Nuhaslinda Ee; Muhammad, Azali

    2014-02-12

    In this work, Cerium (Ce) and Praseodymium (Pr) containing lead silicate glasses were produced with 2 different molar ratios low (0.2 wt%) and high (0.4wt%). These types of glasses can satisfy the characteristics required for radiation shielding glasses and minimize the lead composition in glass. The radiation shielding properties of the synthesized glasses is explained in the form of lead equivalent study. The XRD diffraction and UV-VIS analysis were performed to observe the structural changes of the synthesis glasses at 1.5 Gy gamma radiation exposures.

  17. Oxalyl chloride, ClC(O)C(O)Cl: UV/vis spectrum and Cl atom photolysis quantum yields at 193, 248, and 351 nm

    SciTech Connect

    Ghosh, Buddhadeb; Papanastasiou, Dimitrios K.; Burkholder, James B.

    2012-10-28

    Oxalyl chloride, (ClCO){sub 2}, has been used as a Cl atom photolytic precursor in numerous laboratory kinetic and photochemical studies. In this study, the UV/vis absorption spectrum of (ClCO){sub 2} and the Cl atom quantum yields in its photolysis at 193, 248, and 351 nm are reported. The UV/vis spectrum was measured between 200 and 450 nm at 296 K using diode array spectroscopy in conjunction with an absolute cross section obtained at 213.9 nm. Our results are in agreement with the spectrum reported by Baklanov and Krasnoperov [J. Phys. Chem. A 105, 97-103 (2001)], which was obtained at 11 discrete wavelengths between 193.3 and 390 nm. Cl atom quantum yields, {Phi}({lambda}), were measured using pulsed laser photolysis coupled with time resolved atomic resonance fluorescence detection of Cl. The UV photolysis of (ClCO){sub 2} has been shown in previous studies to occur via an impulsive three-body dissociation mechanism, (COCl){sub 2}+ hv{yields} ClCO*+ Cl + CO (2), where the excited ClCO radical, ClCO*, either dissociates or stabilizes ClCO*{yields} Cl + CO (3a), {yields} ClCO (3b). ClCO is thermally unstable at the temperatures (253-298 K) and total pressures (13-128 Torr) used in our experiments ClCO + M {yields} Cl + CO + M (4) leading to the formation of a secondary Cl atom that was resolvable in the Cl atom temporal profiles obtained in the 248 and 351 nm photolysis of (ClCO){sub 2}. {Phi}(193 nm) was found to be 2.07 {+-} 0.37 independent of bath gas pressure (25.8-105.7 Torr, N{sub 2}), i.e., the branching ratio for channel 2a or the direct formation of 2Cl + 2CO in the photolysis of (ClCO){sub 2} is >0.95. At 248 nm, the branching ratio for channel 2a was determined to be 0.79 {+-} 0.15, while the total Cl atom yield, i.e., following the completion of reaction (4), was found to be 1.98 {+-} 0.26 independent of bath gas pressure (15-70 Torr, N{sub 2}). {Phi}(351 nm) was found to be pressure dependent between 7.8 and 122.4 Torr (He, N{sub 2}). The low

  18. Oxalyl chloride, ClC(O)C(O)Cl: UV/vis spectrum and Cl atom photolysis quantum yields at 193, 248, and 351 nm

    NASA Astrophysics Data System (ADS)

    Ghosh, Buddhadeb; Papanastasiou, Dimitrios K.; Burkholder, James B.

    2012-10-01

    Oxalyl chloride, (ClCO)2, has been used as a Cl atom photolytic precursor in numerous laboratory kinetic and photochemical studies. In this study, the UV/vis absorption spectrum of (ClCO)2 and the Cl atom quantum yields in its photolysis at 193, 248, and 351 nm are reported. The UV/vis spectrum was measured between 200 and 450 nm at 296 K using diode array spectroscopy in conjunction with an absolute cross section obtained at 213.9 nm. Our results are in agreement with the spectrum reported by Baklanov and Krasnoperov [J. Phys. Chem. A 105, 97-103 (2001), 10.1021/jp0019456], which was obtained at 11 discrete wavelengths between 193.3 and 390 nm. Cl atom quantum yields, Φ(λ), were measured using pulsed laser photolysis coupled with time resolved atomic resonance fluorescence detection of Cl. The UV photolysis of (ClCO)2 has been shown in previous studies to occur via an impulsive three-body dissociation mechanism, (COCl)2 + hv → ClCO* + Cl + CO (2), where the excited ClCO radical, ClCO*, either dissociates or stabilizes ClCO* → Cl + CO (3a), → ClCO (3b). ClCO is thermally unstable at the temperatures (253-298 K) and total pressures (13-128 Torr) used in our experiments ClCO + M → Cl + CO + M (4) leading to the formation of a secondary Cl atom that was resolvable in the Cl atom temporal profiles obtained in the 248 and 351 nm photolysis of (ClCO)2. Φ(193 nm) was found to be 2.07 ± 0.37 independent of bath gas pressure (25.8-105.7 Torr, N2), i.e., the branching ratio for channel 2a or the direct formation of 2Cl + 2CO in the photolysis of (ClCO)2 is >0.95. At 248 nm, the branching ratio for channel 2a was determined to be 0.79 ± 0.15, while the total Cl atom yield, i.e., following the completion of reaction (4), was found to be 1.98 ± 0.26 independent of bath gas pressure (15-70 Torr, N2). Φ(351 nm) was found to be pressure dependent between 7.8 and 122.4 Torr (He, N2). The low-pressure limit of the total Cl atom quantum yield, Φ0(351 nm), was 2.05

  19. p Ka determinations of xanthene derivates in aqueous solutions by multivariate analysis applied to UV-Vis spectrophotometric data

    NASA Astrophysics Data System (ADS)

    Batistela, Vagner Roberto; Pellosi, Diogo Silva; de Souza, Franciane Dutra; da Costa, Willian Ferreira; de Oliveira Santin, Silvana Maria; de Souza, Vagner Roberto; Caetano, Wilker; de Oliveira, Hueder Paulo Moisés; Scarminio, Ieda Spacino; Hioka, Noboru

    2011-09-01

    Xanthenes form to an important class of dyes which are widely used. Most of them present three acid-base groups: two phenolic sites and one carboxylic site. Therefore, the p Ka determination and the attribution of each group to the corresponding p Ka value is a very important feature. Attempts to obtain reliable p Ka through the potentiometry titration and the electronic absorption spectrophotometry using the first and second orders derivative failed. Due to the close p Ka values allied to strong UV-Vis spectral overlap, multivariate analysis, a powerful chemometric method, is applied in this work. The determination was performed for eosin Y, erythrosin B, and bengal rose B, and also for other synthesized derivatives such as 2-(3,6-dihydroxy-9-acridinyl) benzoic acid, 2,4,5,7-tetranitrofluorescein, eosin methyl ester, and erythrosin methyl ester in water. These last two compounds (esters) permitted to attribute the p Ka of the phenolic group, which is not easily recognizable for some investigated dyes. Besides the p Ka determination, the chemometry allowed for estimating the electronic spectrum of some prevalent protolytic species and the substituents effects evaluation.

  20. Indium Tin Oxide Nanowire Networks as Effective UV/Vis Photodetection Platforms

    PubMed Central

    2015-01-01

    We demonstrate that indium tin oxide nanowires (ITO NWs) and cationic polymer-modified ITO NWs configured in a network format can be used as high performing UV/vis photodetectors. The photovoltage response of ITO NWs is much higher than similarly constructed devices made from tin oxide, zinc tin oxide, and zinc oxide nanostructures. The ITO NW mesh-based devices exhibit a substantial photovoltage (31–100 mV under illumination with a 1.14 mW 543 nm laser) and photocurrent (225–325 μA at 3 V). The response time of the devices is fast with a rise time of 20–30 μs and a decay time of 1.5–3.7 ms when probed with a 355 nm pulsed laser. The photoresponsivity of the ITO NW devices ranges from 0.07 to 0.2 A/W at a 3 V bias, whose values are in the performance range of most commercial UV/vis photodetectors. Such useful photodetector characteristics from our ITO NW mesh devices are attained straightforwardly without the need for complicated fabrication procedures involving highly specialized lithographic tools. Therefore, our approach of ITO NW network-based photodetectors can serve as a convenient alternative to commercial or single NW-based devices. PMID:26167237

  1. Raman, UV-Vis, and Wide Angle X-Ray Scattering Investigations on Polyvinylidene Fluoride - Fe3O4 Nanocomposites

    NASA Astrophysics Data System (ADS)

    Contreras, Jerry; Elamin, Ibrahim; Parsons, Jason; Chipara, Dorina M.; Hinthorne, James; Lozano, Karen; Chipara, Mircea

    2015-03-01

    Fe3O4 nanoparticles of about 75 nm from Nanostructured & Amorphous Materials, Inc. have been dispersed within the polyvinylidene fluoride (PVDF) by melt mixing. Nanocomposites with various weight fraction of nanofiller (0%, 0.2 %, 0.6 %, 1.2%, 2.4 %, 5.8 %, 12 %, 23 %, and 30 %) have been obtained and measured by Wide Angle X-Ray Scattering (WAXS, Bruker Discovery 8 with the Cu K α radiation), Raman spectroscopy (Bruker Senterra confocal Raman microscope operating at 785 nm), and UV-Vis. Raman spectra indicated that alpha PVDF is the main crystalline component of the polymeric matrix and revealed a fast decay of the polymeric lines as the loading with iron oxide is increased. The Raman lines have been successfully fitted by an extended Breit-Wigner Fano lineshape. The effect of the nanofiller on the position, amplitude, and width of Raman lines is analyzed in detail. WAXS investigations confirmed the presence of magnetite. The effect of the loading with nanoparticles on the position, amplitude, and width of WAXS lines of Fe3O4 and PVDF are reported.

  2. Structures, molecular orbitals and UV-vis spectra investigations on Br2C6H4: a computational study.

    PubMed

    Wang, Tsang-Hsiu; Hsu, Chen-Shuo; Huang, Wen-Lin; Lo, Yih-Hsing

    2013-11-01

    The dibromobenzenes (1,2-, 1,3- and 1,4-Br2C6H4) have been studied by theoretical methods. The structures of these species are optimized and the structural characteristics are determined by density functional theory (DFT) and the second order Møller-Plesset perturbation theory (MP2) levels. The geometrical structures of Br2C6H4 show a little distortion of benzene ring due to the substitution of highly electronegativity of bromine atoms. The electronegativity of bromine atoms in 1,4-Br2C6H4 is predicted to be more negative than 1,2- and 1,3-Br2C6H4. In addition, dipole moment and frontier molecular orbitals (FMOs) of these Br2C6H4 are performed as well. The 1,4-Br2C6H4 is slightly more reactive than 1,2- and 1,3-Br2C6H4 because of its small HOMO-LUMO energy gap. The simulated UV-vis spectra are investigated by time-dependent density functional theory (TD-DFT) approach, which are in excellent agreement with the available experimental value. Our calculations show that a few of absorption features are between 140nm and 250nm, which is in ultraviolet C range, and the red shift of 1,3- and 1,4-Br2C6H4 are predicted. Moreover, the UV absorption features of these Br2C6H4 in water or methanol are predicted to be more intense than in gas phase due to solvent effect. PMID:23892349

  3. Development of High-Resolution UV-VIS Diagnostics for Space Plasma Simulation

    NASA Astrophysics Data System (ADS)

    Taylor, Andrew; Batishchev, Oleg

    2012-10-01

    Non-invasive far-UV-VIS plasma emission allows remote diagnostics of plasma, which is particularly important for space application. Accurate vacuum tank space plasma simulations require monochromators with high spectral resolution (better than 0.01A) to capture important details of atomic and ionic lines, such as Ly-alpha, etc. We are building a new system based on the previous work [1], and will discuss the development of a spectrometry system that combines a single-pass vacuum far-UV-NIR spectrometer and a tunable Fabry-Perot etalon. [4pt] [1] O. Batishchev and J.L. Cambier, Experimental Study of the Mini-Helicon Thruster, Air Force Research Laboratory Report, AFRL-RZ-ED-TR-2009-0020, 2009.

  4. UV-VIS regime band gap in a 3-d photonic system

    NASA Astrophysics Data System (ADS)

    Yin, Ming; Arammash, Fouzi; Datta, Timir; Tsu, Ray

    2013-03-01

    Synthetic opals are self-organized bulk, close packed systems that are three-dimensionally ordered with periodicity determined by the sphere diameter. These materials have been used as templates for nano devices with novel properties. For example, in carbon inverse opals show quantum hall effect and related magneto electric responses. Inverse are also reported to show photonic band gap. It is expected that devices based on these materials will be an alternative to electronic devices. These opal specimens were hexagonal or face centered cubic crystals with silica sphere diameter ranging between 220 nm and 270nm. Here we will present results of structural and imaging studies such as SEM, AFM and XRD. In addition results of the (UV-VIS) optical behavior will be provided. The optical response will be analyzed in terms of photonic band gaps in the sub-micrometer optical and UV regime.

  5. Design progress of the solar UV-Vis-IR telescope (SUVIT) aboard SOLAR-C

    NASA Astrophysics Data System (ADS)

    Katsukawa, Y.; Ichimoto, K.; Suematsu, Y.; Hara, H.; Kano, R.; Shimizu, T.; Matsuzaki, K.

    2013-09-01

    We present a design progress of the Solar UV-Vis-IR Telescope (SUVIT) aboard the next Japanese solar mission SOLAR-C. SUVIT has an aperture diameter of ~1.4 m for achieving spectro-polarimetric observations with spatial and temporal resolution exceeding the Hinode Solar Optical Telescope (SOT). We have studied structural and thermal designs of the optical telescope as well as the optical interface between the telescope and the focal plane instruments. The focal plane instruments are installed into two packages, filtergraph and spectrograph packages. The spectropolarimeter is the instrument dedicated to accurate polarimetry in the three spectrum windows at 525 nm, 854 nm, and 1083 nm for observing magnetic fields at both the photospheric and chromospheric layers. We made optical design of the spectrograph accommodating the conventional slit spectrograph and the integral field unit (IFU) for two-dimensional coverage. We are running feasibility study of the IFU using fiber arrays consisting of rectangular cores.

  6. Mismatch oxidation assay: detection of DNA mutations using a standard UV/Vis microplate reader.

    PubMed

    Tabone, Tania; Sallmann, Georgina; Cotton, Richard G H

    2009-01-01

    Simple, low-cost mutation detection assays that are suitable for low-throughput analysis are essential for diagnostic applications where the causative mutation may be different in every family. The mismatch oxidation assay is a simple optical absorbance assay to detect nucleotide substitutions, insertions, and deletions in heteroduplex DNA. The method relies on detecting the oxidative modification products of mismatched thymine and cytosine bases by potassium permanganate as it is reduced to manganese dioxide. This approach, unlike other methods commonly used to detect sequence variants, does not require costly labeled probes or primers, toxic chemicals, or a time-consuming electrophoretic separation step. The oxidation rate, and hence the presence of a sequence variant, is detected by measuring the formation of the potassium permanganate reduction product (hypomanganate diester), which absorbs at the 420-nm visible wavelength, using a standard UV/vis microplate reader. PMID:19768598

  7. Detailed assignment of the magnetic circular dichroism and UV-vis spectra of five-coordinate high-spin ferric [Fe(TPP)(Cl)].

    PubMed

    Paulat, Florian; Lehnert, Nicolai

    2008-06-01

    High-spin (hs) ferric heme centers occur in the catalytic or redox cycles of many metalloproteins and exhibit very complicated magnetic circular dichroism (MCD) and UV-vis absorption spectra. Therefore, detailed assignments of the MCD spectra of these species are missing. In this study, the electronic spectra (MCD and UV-vis) of the five-coordinate hs ferric model complex [Fe(TPP)(Cl)] are analyzed and assigned for the first time. A correlated fit of the absorption and low-temperature MCD spectra of [Fe(TPP)(Cl)] lead to the identification of at least 20 different electronic transitions. The assignments of these spectra are based on the following: (a) variable temperature and variable field saturation data, (b) time-dependent density functional theory calculations, (c) MCD pseudo A-terms, and (d) correlation to resonance Raman (rRaman) data to validate the assignments. From these results, a number of puzzling questions about the electronic spectra of [Fe(TPP)(Cl)] are answered. The Soret band in [Fe(TPP)(Cl)] is split into three components because one of its components is mixed with the porphyrin A2u72-->Eg82/83 (pi-->pi*) transition. The broad, intense absorption feature at higher energy from the Soret band is due to one of the Soret components and a mixed sigma and pi chloro to iron CT transition. The high-temperature MCD data allow for the identification of the Q v band at 20 202 cm(-1), which corresponds to the C-term feature at 20 150 cm(-1). Q is not observed but can be localized by correlation to rRaman data published before. Finally, the low energy absorption band around 650 nm is assigned to two P-->Fe charge transfer transitions, one being the long sought after A1u(HOMO)-->d pi transition. PMID:18438984

  8. Charge carrier generation potential of graphene/Si-TiO2 based solar cell device in UV-Vis wavelength range spectra

    NASA Astrophysics Data System (ADS)

    Rosikhin, Ahmad; Syuhada, Ibnu; Hidayat, Aulia Fikri; Winata, Toto

    2016-02-01

    Charges carrier generation potential of graphene/Si solar cell performing TiO2 layer has been elucidated via simple analytical mathematical calculation. Optical electric field both as wavelength function and position of any points at light propagation direction performed by transfer matrix method while dissipated energy profile has observed using electromagnetic theory. Furthermore potential of excitons generation has explored by dividing dissipated energy by photon of wavelength λ then integrating to overall UV-Vis spectra. By this calculation it was revealed that silicon semiconductor material is responsive enough in visible region while by adding TiO2 layer the excitons production is significantly increased until more than 1024/s. Such metal oxide layer is entrusted able to enhance photons absorption in short wavelength spectra. Therefore the role of this metal oxide material should increase the performance in wider wavelength area.

  9. Detection and characterization of silver nanoparticles and dissolved species of silver in culture medium and cells by AsFlFFF-UV-Vis-ICPMS: application to nanotoxicity tests.

    PubMed

    Bolea, E; Jiménez-Lamana, J; Laborda, F; Abad-Álvaro, I; Bladé, C; Arola, L; Castillo, J R

    2014-03-01

    A methodology based on Asymmetric Flow Field-Flow Fractionation (AsFlFFF) coupled with UV-Vis absorption spectrometry and ICP mass spectrometry (ICPMS) has been developed and applied to the study of silver nanoparticles (AgNPs) and dissolved species of silver in culture media and cells used in cytotoxicity tests. The effect of a nano-silver based product (protein stabilized silver nanoparticles ca. 15 nm average diameter) on human hepatoma (HepG2) cell viability has been studied. UV-Vis absorption spectrometry provided information about the nature (organic vs. nanoparticle) of the eluted species, whereas the silver was monitored by ICPMS. A shift towards larger hydrodynamic diameters was observed in the AgNPs after a 24 hour incubation period in the culture medium, which suggests a "protein corona" effect. Silver(I) associated with proteins present in the culture medium has also been detected, as a consequence of the oxidation process experimented by the AgNPs. However, the Ag(I) released into the culture medium did not justify the toxicity levels observed. AgNPs associated with the cultured HepG2 cells were also identified by AsFlFFF, after applying a solubilisation process based on the use of tetramethylammonium hydroxide (TMAH) and Triton X-100. These results have been confirmed by transmission electronic microscopy (TEM) analysis of the fractions collected from the AsFlFFF. The effect of AgNPs on HepG2 cells has been compared to that caused by silver(I) as AgNO3 under the same conditions. The determination of the total content of silver in the cells confirms that a much larger mass of silver as AgNPs with respect to AgNO3 (16 to 1) is needed to observe a similar toxicity. PMID:24162133

  10. Multispectral Photometry of the Moon and Absolute Calibration of the Clementine UV/Vis Camera

    NASA Astrophysics Data System (ADS)

    Hillier, John K.; Buratti, Bonnie J.; Hill, Kathryn

    1999-10-01

    We present a multispectral photometric study of the Moon between solar phase angles of 0 and 85°. Using Clementine images obtained between 0.4 and 1.0 μm, we produce a comprehensive study of the lunar surface containing the following results: (1) empirical photometric functions for the spectral range and viewing and illumination geometries mentioned, (2) photometric modeling that derives the physical properties of the upper regolith and includes a detailed study of the causes for the lunar opposition surge, (3) an absolute calibration of the Clementine UV/Vis camera. The calibration procedure given on the Clementine calibration web site produces reflectances relative to a halon standard and further appear significantly higher than those seen in groundbased observations. By comparing Clementine observations with prior groundbased observations of 15 sites on the Moon we have determined a good absolute calibration of the Clementine UV/Vis camera. A correction factor of 0.532 has been determined to convert the web site (www.planetary.brown.edu/clementine/calibration.html) reflectances to absolute values. From the calibrated data, we calculate empirical phase functions useful for performing photometric corrections to observations of the Moon between solar phase angles of 0 and 85° and in the spectral range 0.4 to 1.0μm. Finally, the calibrated data is used to fit a version of Hapke's photometric model modified to incorporate a new formulation, developed in this paper, of the lunar opposition surge which includes coherent backscatter. Recent studies of the lunar opposition effect have yielded contradictory results as to the mechanism responsible: shadow hiding, coherent backscatter, or both. We find that most of the surge can be explained by shadow hiding with a halfwidth of ˜8°. However, for the brightest regions (the highlands at 0.75-1.0μm) a small additional narrow component (halfwidth of <2°) of total amplitude ˜1/6 to 1/4 that of the shadow hiding surge is

  11. [Controllable synthesis and UV-Vis spectral analysis of silver nanoparticles in AOT microemulsion].

    PubMed

    Zhang, Wan-Zhong; Qiao, Xue-Liang; Luo, Lang-Li; Chen, Jian-Guo

    2009-03-01

    Colloidal silver nanoparticles were synthesized in water-in-oil microemulsion using silver nitrate solubilized in the water core of a microemulsion as source of silver ions, hydrazine hydrate solubilized in the water core of another one as reducing agent, cyclohexane as the continuous phase, and sodium bis(2-ethylhexyl) sulfosuccinate (AOT) as the surfactant. The main factors affecting the formation of silver nanoparticles were systematically studied. Ultraviolet-visible (UV-Vis) spectra were used for analyzing the effects of reaction parameters, including the type of reducing agents, the molar ratio of water to surfactant and the concentration of AgNO3 and AOT and so on, on the formation of silver nanoparticles. Original results for the controllable synthesis of silver nanoparticles were obtained when the synthesis proceeded in AOT-cyclohexane-AgNO3 microemulsion. The UV-Vis spectra of silver sols formed in the microemulsion with various parameters were studied systematically. The results show that the amount and average size of the obtained nanoparticles obviously depend on the above parameters. When the concentration of AgNO3 is lower, smaller silver nanoparticles are easy to form by increasing the concentration of AgNO3 appropriately. The higher W value was found to form larger numbers of silver nanoparticles with larger particle size. Compared to the solubility of NaBH4 in AOT reverse micelles, hydrazine hydrate is well soluble in these micelles, and thus it is favorable to reduce the silver ions solubilized in the water core of AOT-cyclohexane-AgNO3 microemulsion. The increase in the concentration of AOT induces an increase in the number of AOT micelles and a decrease in the molar ratio of water to surfactant. As a result, the solubilization capacity of reactants in the micelles increases and the radii of the micelles decrease. That is to say, with the increase in AOT concentration, the amount of the formed nanoparticles increases and the average size of the

  12. A comparative study of selected disperse azo dye derivatives based on spectroscopic (FT-IR, NMR and UV-Vis) and nonlinear optical behaviors.

    PubMed

    Cinar, Mehmet; Coruh, Ali; Karabacak, Mehmet

    2014-03-25

    In the present work, a combined experimental and quantum chemical study on ground state equilibrium structure, spectroscopic and nonlinear optical properties of selected disperse azo dye molecules are reported. The vibrational transitions were identified based on the recorded FT-IR spectra in the range of 4000-400 cm(-1) for solid state, simulated IR spectra and total energy distribution (TED) of vibrational modes. The chemical shifts were determined from the results of observed (1)H and (13)C NMR spectra in chloroform and dimethylsulfoxide solution. The DFT/gauge-invariant atomic orbital (GIAO) methodology was applied to predict the magnetic properties. Electronic properties were carried out by UV-Vis spectroscopy and TD-DFT/CIS approach. The nonlinear optical (NLO) features were addressed theoretically. A detailed description of spectroscopic and NLO behaviors of studied disperse azo dyes was reported with the help of comparison of experimental measurements and theoretical calculations. PMID:24345608

  13. A comparative study of selected disperse azo dye derivatives based on spectroscopic (FT-IR, NMR and UV-Vis) and nonlinear optical behaviors

    NASA Astrophysics Data System (ADS)

    Cinar, Mehmet; Coruh, Ali; Karabacak, Mehmet

    2014-03-01

    In the present work, a combined experimental and quantum chemical study on ground state equilibrium structure, spectroscopic and nonlinear optical properties of selected disperse azo dye molecules are reported. The vibrational transitions were identified based on the recorded FT-IR spectra in the range of 4000-400 cm-1 for solid state, simulated IR spectra and total energy distribution (TED) of vibrational modes. The chemical shifts were determined from the results of observed 1H and 13C NMR spectra in chloroform and dimethylsulfoxide solution. The DFT/gauge-invariant atomic orbital (GIAO) methodology was applied to predict the magnetic properties. Electronic properties were carried out by UV-Vis spectroscopy and TD-DFT/CIS approach. The nonlinear optical (NLO) features were addressed theoretically. A detailed description of spectroscopic and NLO behaviors of studied disperse azo dyes was reported with the help of comparison of experimental measurements and theoretical calculations.

  14. Hydrocarbons in interstellar ice analogues : UV-vis spectroscopy and VUV photochemistry

    NASA Astrophysics Data System (ADS)

    Cuylle, Steven Hendrik

    2015-01-01

    This thesis treats the chemical behaviour of carbonaceous molecules in water-dominated interstellar ices. VUV photons are considered as the chemical trigger to induce solid state chemistry as it is omnipresent. Lyman- radiation occurs even in dense molecular clouds as a result of cosmic ray excitation of H2 and subsequently emitting its excess energy at 122 nm (Mathis et al. 1983). It comprises the addition of new tools to laboratory astrochemistry, expanding knowledge on the behaviour of PAHs in interstellar ices and research into the role of C 2H2 and polyynes in interstellar ice VUV photochemistry. It provides with spectroscopic tools for observers to enable the identification of the hydrocarbons encountered in interstellar ices, and it provides modellers with reaction dynamic information that can be used as an input for their models.

  15. [Ultraviolet-visible (UV-Vis) and fluorescence spectral characteristics of soil dissolved organic matter (DOM) in typical agricultural watershed of Three Gorges Reservoir Region].

    PubMed

    Wang, Qi-Lei; Jiang, Tao; Zhao, Zheng; Mu, Zhi-Jian; Wei, Shi-Qiang; Yan, Jin-Long; Liang, Jian

    2015-03-01

    As an important geo-factor to decide the environmental fate of pollutants in watershed, soil dissolved organic matter (DOM) sampled from a typical agricultural watershed in the Three Gorges Reservoir area was investigated using ultraviolet-visible (UV-Vis) and fluorescence spectroscopies, to analyze and discuss the effect of different land uses including forest, cropland, vegetable field and residence, on soil DOM geochemical characteristics. The results showed that significant differences in DOM samples amongst different land uses were observed, and DOM from forest had the highest aromaticity and humification degree, followed by DOM from cropland. Although DOM from vegetable field and residence showed the highest dissolved organic carbon (DOC) concentration (average values 0.81 g x kg(-1) and 0.89 g x kg(-1), respectively), but the aromaticity was lower indicating lower humification, which further suggested that the non-chromophoric component in these DOM samples contributed significantly to total DOM compositions. Additionally, in all DOM samples that were independent of land uses, fluorescence index (FI) values were between 1.4 (terrigenous) and 1.9 (authigenic) , evidently indicating both the allochthonous and autochthonous sources contributed to DOM characteristics. Meanwhile, r(T/C) values in most of samples were higher than 2.0, suggesting that soil DOM in this agricultural watershed was heavily affected by anthropogenic activities such as agricultural cultivation, especially, vegetable field was a good example. Additionally, sensitivities of different special spectral parameters for reflecting the differences of DOM characteristics amongst different land uses were not identical. For example, neither spectral slope ratio (S(R)) nor humification index (HIX) could clearly unveil the various geochemical characteristics of soil DOM from different sources. Thus, simple and single special spectral parameter cannot comprehensively provide the detailed information

  16. A multifrequency virtual spectrometer for complex bio-organic systems: vibronic and environmental effects on the UV/Vis spectrum of chlorophyll a.

    PubMed

    Barone, Vincenzo; Biczysko, Malgorzata; Borkowska-Panek, Monika; Bloino, Julien

    2014-10-20

    The subtle interplay of several different effects means that the interpretation and analysis of experimental spectra in terms of structural and dynamic characteristics is a challenging task. In this context, theoretical studies can be helpful, and as such, computational spectroscopy is rapidly evolving from a highly specialized research field toward a versatile and widespread tool. However, in the case of electronic spectra (e.g. UV/Vis, circular dichroism, photoelectron, and X-ray spectra), the most commonly used methods still rely on the computation of vertical excitation energies, which are further convoluted to simulate line shapes. Such treatment completely neglects the influence of nuclear motions, despite the well-recognized notion that a proper account of vibronic effects is often mandatory to correctly interpret experimental findings. Development and validation of improved models rooted into density functional theory (DFT) and its time-dependent extension (TD-DFT) is of course instrumental for the optimal balance between reliability and favorable scaling with the number of electrons. However, the implementation of easy-to-use and effective procedures to simulate vibrationally resolved electronic spectra, and their availability to a wide community of users, is at least equally important for reliable simulations of spectral line shapes for compounds of biological and technological interest. Here, such an approach has been applied to the study of the UV/Vis spectra of chlorophyll a. The results show that properly tailored approaches are feasible for state-of-the-art computational spectroscopy studies, and allow, with affordable computational resources, vibrational and environmental effects on the spectral line shapes to be taken into account for large systems. PMID:25182331

  17. Ultraviolet, Visible, and Fluorescence Spectroscopy

    NASA Astrophysics Data System (ADS)

    Penner, Michael H.

    Spectroscopy in the ultraviolet-visible (UV-Vis) range is one of the most commonly encountered laboratory techniques in food analysis. Diverse examples, such as the quantification of macrocomponents (total carbohydrate by the phenol-sulfuric acid method), quantification of microcomponents, (thiamin by the thiochrome fluorometric procedure), estimates of rancidity (lipid oxidation status by the thiobarbituric acid test), and surveillance testing (enzyme-linked immunoassays), are presented in this text. In each of these cases, the analytical signal for which the assay is based is either the emission or absorption of radiation in the UV-Vis range. This signal may be inherent in the analyte, such as the absorbance of radiation in the visible range by pigments, or a result of a chemical reaction involving the analyte, such as the colorimetric copper-based Lowry method for the analysis of soluble protein.

  18. Observation of phycoerythrin-containing cyanobacteria and other phytoplankton groups from space using Differential Optical Absorption Spectroscopy on SCIAMACHY data

    NASA Astrophysics Data System (ADS)

    Bracher, Astrid; Dinter, Tilman; Burrows, John P.; Vountas, Marco; Röttgers, Rüdiger; Peeken, Ilka

    In order to understand the marine phytoplankton's role in the global marine ecosystem and biogeochemical cycles it is necessary to derive global information on the distribution of major functional phytoplankton types (PFT) in the world oceans. In our study we use instead of the common ocean color sensors such as CZCS, SeaWiFS, MODIS, MERIS, with rather low spectral resolution, the Differential Optical Absorption Spectroscopy (DOAS) to study the retrieval of phytoplankton distribution and absorption with the satellite sensor Scanning Imaging Absorption Spectrometer for Atmospheric Chartography (SCIAMACHY). SCIAMACHY measures back scattered solar radiation in the UV-Vis-NIR spectral region with a high spectral resolution (0.2 to 1.5 nm). We used in-situ measured phytoplankton absorption spectra from two different RV Polarstern expeditions where different phytoplankton groups were representing or dominating the phytoplankton composition in order to identify these characteristic absorption spectra in SCIAMACHY data in the range of 430 to 500 nm and also to identify absorption from cyanobacterial photosynthetic pigment phycoerythrin. Our results show clearly these absorptions in the SCIAMACHY data. The conversion of these differential absorptions by including the information of the light penetration depth (according to Vountas et al., Ocean Science, 2007) globally distributed pigment concentrations for these characteristic phytoplankton groups for two monthly periods (Feb-March 2004, Oct-Nov 2005 and Oct-Nov 2007) are derived. The satellite retrieved information on cyanobacteria (Synechococcus sp. and Prochlorococcus sp.) and diatoms distribution matches well with the concentration measured from collocated water samples with HPLC technique and also to global model analysis with the NASA Ocean Biogeochemical Model (NOBM from http://reason.gsfc.nasa.gov/OPS/Giovanni/) according to Gregg and Casey 2006 and Gregg 2006. Results are of great importance for global modelling of

  19. Capturing latent fingerprints from metallic painted surfaces using UV-VIS spectroscope

    NASA Astrophysics Data System (ADS)

    Makrushin, Andrey; Scheidat, Tobias; Vielhauer, Claus

    2015-03-01

    In digital crime scene forensics, contactless non-destructive detection and acquisition of latent fingerprints by means of optical devices such as a high-resolution digital camera, confocal microscope, or chromatic white-light sensor is the initial step prior to destructive chemical development. The applicability of an optical sensor to digitalize latent fingerprints primarily depends on reflection properties of a substrate. Metallic painted surfaces, for instance, pose a problem for conventional sensors which make use of visible light. Since metallic paint is a semi-transparent layer on top of the surface, visible light penetrates it and is reflected off of the metallic flakes randomly disposed in the paint. Fingerprint residues do not impede light beams making ridges invisible. Latent fingerprints can be revealed, however, using ultraviolet light which does not penetrate the paint. We apply a UV-VIS spectroscope that is capable of capturing images within the range from 163 to 844 nm using 2048 discrete levels. We empirically show that latent fingerprints left behind on metallic painted surfaces become clearly visible within the range from 205 to 385 nm. Our proposed streakiness score feature determining the proportion of a ridge-valley pattern in an image is applied for automatic assessment of a fingerprint's visibility and distinguishing between fingerprint and empty regions. The experiments are carried out with 100 fingerprint and 100 non-fingerprint samples.

  20. Combined UV/vis and micro-tomography investigation of acetaminophen dissolution from granules.

    PubMed

    Kašpar, Ondřej; Tokárová, Viola; Oka, Sarang; Sowrirajan, Koushik; Ramachandran, Rohit; Štěpánek, František

    2013-12-31

    The X-ray micro-tomography (micro-CT) technique has been used to visualize the microstructure of granules produced by high shear wet granulation and the dynamic evolution of porosity during granule dissolution. Using acetaminophen (paracetamol) as the active pharmaceutical ingredient (API) and microcrystalline cellulose (Avicel PH-200) as an excipient, the porosity of the granules was systematically influenced by the granulation process parameters (binder/solids ratio, impeller speed and wet massing time). An increase of granule porosity from 7% to 10% and 18% lead to a decrease of the dissolution time t90 from 435 min to 98 min and 37 min, respectively. The combination of time-resolved micro-CT imaging with UV/vis detection of the quantity dissolved made it possible to evaluate the effective diffusion coefficient of the API through the granule structure, and thus establish a quantitative structure–property relationship for dissolution. A power-law dependence of the effective diffusivity on porosity (Archie's law) was found to hold. PMID:24409518

  1. SUNRISE: high-resolution UV/VIS observations of the Sun from the stratosphere

    NASA Astrophysics Data System (ADS)

    Gandorfer, Achim M.; Solanki, Sami K.; Schüssler, Manfred; Curdt, Werner; Lites, Bruce W.; Martínez Pillet, Valentin; Schmidt, Wolfgang; Title, Alan M.

    2004-10-01

    SUNRISE is a balloon-borne solar telescope with an aperture of 1m, working in the UV/VIS optical domain. The main scientific goal of SUNRISE is to understand the structure and dynamics of the magnetic field in the atmosphere of the Sun. SUNRISE will provide diffraction-limited images of the photosphere and chromosphere with an unpredecented resolution down to 35km at wavelengths around 220nm. Focal-plane instruments are a spectrograph/polarimeter, a Fabry-Perot filter magnetograph, and a filter imager. The first stratospheric long-duration balloon flight of SUNRISE over Antarctica is planned in winter 2006/2007. SUNRISE is a joint project of the Max-Planck-Institut fur Sonnensystemforschung (MPS), Katlenburg-Lindau, with the Kiepenheuer-Institut für Sonnenphysik (KIS), Freiburg, the High-Altitude Observatory (HAO), Boulder, the Lockheed-Martin Solar and Astrophysics Lab. (LMSAL), Palo Alto, and the Instituto de Astrofisica de Canarias, La Laguna, Tenerife. In this paper we will present an overview on the mission and give a description of the instrumentation, now, at the beginning of the hardware construction phase.

  2. SUNRISE: high resolution UV/VIS observations of the Sun from the stratosphere

    NASA Astrophysics Data System (ADS)

    Gandorfer, A. M.; Solanki, S. K.; Barthol, P.; Lites, B. W.; Martínez Pillet, V.; Schmidt, W.; Soltau, D.; Title, A. M.

    2006-06-01

    SUNRISE is an international project for the development, construction, and operation of a balloon-borne solar telescope with an aperture of 1 m, working in the UV/VIS spectral domain. The main scientific goal of SUNRISE is to understand the structure and dynamics of the magnetic field in the atmosphere of the Sun. SUNRISE will provide near diffraction-limited images of the photosphere and chromosphere with an unpredecented resolution down to 35 km on the solar surface at wavelengths around 220 nm. The focal-plane instrumentation consists of a polarization sensitive spectrograph, a Fabry-Perot filter magnetograph, and a phase-diverse filter imager working in the near UV. The first stratospheric long-duration balloon flight of SUNRISE is planned in Summer 2009 from the swedish ESRANGE station. SUNRISE is a joint project of the german Max-Planck-Institut fur Sonnensystemforschung (MPS), Katlenburg-Lindau, with the Kiepenheuer-Institut fur Sonnenphysik (KIS), Freiburg, Germany, the High-Altitude Observatory (HAO), Boulder, USA, the Lockheed-Martin Solar and Astrophysics Lab. (LMSAL), Palo Alto, USA, and the spanish IMaX consortium. In this paper we will present an actual update on the mission and give a brief description of its scientific and technological aspects.

  3. SUNRISE: high-resolution UV/VIS observations of the Sun from the stratosphere

    NASA Astrophysics Data System (ADS)

    Solanki, S. K.; Barthol, P.; Gandorfer, A.; Schüssler, M.; Lites, B. W.; Martinez Pillet, V.; Schmidt, W.; Title, A. M.

    SUNRISE is a balloon-borne solar telescope with an aperture of 1m working in the UV VIS optical domain The main scientific goal of SUNRISE is to study the structure and dynamics of the magnetic field in the atmosphere of the Sun at high spatial resolution SUNRISE will provide diffraction-limited images of the photosphere and chromosphere with an unprecedented resolution down to 35km at wavelengths around 220nm Focal-plane instruments are a UV filter imager a Fabry-Perot filter magnetograph and a spectrograph polarimeter Stratospheric long-duration balloon flights of SUNRISE over the North Atlantic and or Antarctica are planned SUNRISE is a joint project of the Max-Planck-Institut fuer Sonnensystemforschung MPS Katlenburg-Lindau with the Kiepenheuer-Institut fuer Sonnenphysik KIS Freiburg the High-Altitude Observatory HAO Boulder the Lockheed-Martin Solar and Astrophysics Lab LMSAL Palo Alto and the spanish IMaX consortium The presentation will give an overview about the mission and a description of the instrumentation now at the beginning of the hardware construction phase

  4. SUNRISE: High resolution UV/VIS observations of the Sun from the stratosphere

    NASA Astrophysics Data System (ADS)

    Gandorfer, A. M.; Solanki, S. K.; Barthol, P.; Martínez Pillet, V.; Schmidt, W.; Title, A. M.; Knölker, M.

    SUNRISE is an international project for the development, construction, and operation of a balloon-borne solar telescope with an aperture of 1 m, working in the UV/VIS spectral domain. The main scientific goal of SUNRISE is to understand the structure and dynamics of the magnetic field in the atmosphere of the Sun. SUNRISE will provide near diffraction-limited images of the photosphere and chromosphere with an unpredecented resolution down to 35 km on the solar surface at wavelengths around 220 nm. The focal-plane instrumentation consists of a polarization sensitive spectrograph, a Fabry-Perot filter magnetograph, and a phase-diverse filter imager working in the near UV. The first stratospheric long-duration balloon flight of SUNRISE is planned in summer 2009 from the Swedish ESRANGE station. SUNRISE is a joint project of the German Max-Planck-Institut für Sonnensystemforschung (MPS), Katlenburg-Lindau, with the Kiepenheuer-Institut für Sonnenphysik (KIS), Freiburg, Germany, the High-Altitude Observatory (HAO), Boulder, USA, the Lockheed-Martin Solar and Astrophysics Lab. (LMSAL), Palo Alto, USA, and the Spanish IMaX consortium. In this paper we will present a brief description of the scientific and technological aspects of SUNRISE.

  5. SUNRISE: High resolution UV/VIS observations of the sun from the stratosphere

    NASA Astrophysics Data System (ADS)

    Sunrise Team; Barthol, P.; Gandorfer, A. M.; Solanki, S. K.; Knölker, M.; Martinez Pillet, V.; Schmidt, W.; Title, A. M.; SUNRISE Team

    2008-07-01

    SUNRISE is an international project for the development, construction and operation of a balloon-borne solar telescope with an aperture of 1 m, working in the UV/VIS spectral domain. The main scientific goal of SUNRISE is to understand the structure and dynamics of the magnetic field in the atmosphere of the Sun. SUNRISE will provide near diffraction-limited images of the photosphere and chromosphere with an unprecedented resolution down to 35 km on the solar surface at wavelengths around 220 nm. Active in-flight alignment and image stabilization techniques are used. The focal-plane instrumentation consists of a polarization sensitive spectrograph, a Fabry Perot filter magnetograph and a phase-diverse filter imager working in the near UV. The first stratospheric long-duration balloon flight of SUNRISE is planned in summer 2009 from the Swedish ESRANGE station. SUNRISE is a joint project of the German Max-Planck-Institut für Sonnensystemforschung (MPS), Katlenburg-Lindau, with the Kiepenheuer-Institut für Sonnenphysik (KIS), Freiburg, Germany, the High-Altitude Observatory (HAO), Boulder, USA, the Lockheed-Martin Solar and Astrophysics Laboratory (LMSAL), Palo Alto, USA, and the Spanish IMaX consortium. This paper will give an overview about the mission and a description of its scientific and technological aspects.

  6. Towards a NNORSY Ozone Profile ECV from European Nadir UV/VIS Measurements

    NASA Astrophysics Data System (ADS)

    Felder, Martin; Kaifel, Anton; Huckle, Roger

    2010-12-01

    The Neural Network Ozone Retrieval System (NNORSY) has been adapted and applied to several different satellite instruments, including the backscatter UV/VIS instruments ERS2-GOME, SCIAMACHY and METOP-GOME-2. The retrieved long term ozone field hence spans the years 1995 till now. To provide target data for training the neural networks, the lower parts of the atmosphere are sampled by ozone sondes from the WOUDC and SHADOZ data archives. Higher altitudes are covered by a variety of limb-sounding instruments, including the SAGE and POAM series, HALOE, ACE-FTS and AURA-MLS. In this paper, we show ozone profile time series over the entire time range to demonstrate the "out-of-the-box" consistency and homogeneity of our data across the three different nadir sounders, i.e. without any kind of tuning applied. These features of Essential Climate Variable (ECV) datasets [1] also lie at the heart of the recently announced ESA Climate Change Initiative, to which we hope to contribute in the near future.

  7. Chemometrical classification of pumpkin seed oils using UV-Vis, NIR and FTIR spectra.

    PubMed

    Lankmayr, Ernst; Mocak, Jan; Serdt, Katja; Balla, Branko; Wenzl, Thomas; Bandoniene, Donata; Gfrerer, Marion; Wagner, Siegfried

    2004-10-29

    The main outcome of this work is elaboration of classification models for edible oil samples representing the most widespread brands of Austrian pumpkin seed oil. A complete spectral characterisation of the pumpkin seed oil samples by UV-Vis, NIR and FTIR spectra was obtained together with their basic sensorial classification. Chemometrical processing of the measured data enabled the detection of the most important spectral features, which are crucial for categorising the oils into two or three classes according to their sensory quality evaluated by a panel of experts. The elaborated models thus make it possible to predict the category into which a hitherto unclassified oil sample belongs--considering classification into either two categories, containing oils with overall acceptable scores or oils that were not accepted, or three categories, involving oils fulfilling all quality criteria, oils with good scores and not accepted oils. This will perspectively facilitate the determination of chemical substances responsible for bad taste, odour and colour of the respective oil brands, as well as finding substances contributing to the excellent sensorial perception of some tested products. PMID:15560925

  8. Optofluidic UV-Vis spectrophotometer for online monitoring of photocatalytic reactions

    PubMed Central

    Wang, Ning; Tan, Furui; Zhao, Yu; Tsoi, Chi Chung; Fan, Xudong; Yu, Weixing; Zhang, Xuming

    2016-01-01

    On-chip integration of optical detection units into the microfluidic systems for online monitoring is highly desirable for many applications and is also well in line with the spirit of optofluidics technology–fusion of optics and microfluidics for advanced functionalities. This paper reports the construction of a UV-Vis spectrophotometer on a microreactor, and demonstrates the online monitoring of the photocatalytic degradations of methylene blue and methyl orange under different flow rates and different pH values by detecting the intensity change and/or the peak shift. The integrated device consists of a TiO2-coated glass substrate, a PDMS micro-sized reaction chamber and two flow cells. By comparing with the results of commercial equipment, we have found that the measuring range and the sensitivity are acceptable, especially when the transmittance is in the range of 0.01–0.9. This integrated optofluidic device can significantly cut down the test time and the sample volume, and would provide a versatile platform for real-time characterization of photochemical performance. Moreover, its online monitoring capability may enable to access the usually hidden information in biochemical reactions like intermediate products, time-dependent processes and reaction kinetics. PMID:27352840

  9. Dispersive liquid-liquid microextraction of thiram followed by microvolume UV-vis spectrophotometric determination.

    PubMed

    Rastegarzadeh, Saadat; Pourreza, Nahid; Larki, Arash

    2013-10-01

    A novel and simple method for the sensitive determination of trace amounts of fungicide thiram is developed by combination of dispersive liquid-liquid microextraction (DLLME) and microvolume UV-vis spectrophotometry. The method is based on the conversion of thiram to a yellow product in the presence of ethanolic potassium hydroxide and copper sulfate, and its extraction into CCL4 using DLLME technique. In this method the ethanol existing in ethanolic KOH plays as disperser solvent and a cloudy solution is formed by injection of only CCl4 as extractant solvent into sample solution. Under the optimum conditions, the calibration graph was linear over the range of 25-1000 ng mL(-1) of thiram with limit of detection of 11.5 ng mL(-1). The relative standard deviation (RSD) for 100 and 500 ng mL(-1) of thiram was 2.7 and 1.1% (n=8), respectively. The proposed method was successfully applied to determination of thiram in water and plant seed samples. PMID:23756257

  10. Optofluidic UV-Vis spectrophotometer for online monitoring of photocatalytic reactions.

    PubMed

    Wang, Ning; Tan, Furui; Zhao, Yu; Tsoi, Chi Chung; Fan, Xudong; Yu, Weixing; Zhang, Xuming

    2016-01-01

    On-chip integration of optical detection units into the microfluidic systems for online monitoring is highly desirable for many applications and is also well in line with the spirit of optofluidics technology-fusion of optics and microfluidics for advanced functionalities. This paper reports the construction of a UV-Vis spectrophotometer on a microreactor, and demonstrates the online monitoring of the photocatalytic degradations of methylene blue and methyl orange under different flow rates and different pH values by detecting the intensity change and/or the peak shift. The integrated device consists of a TiO2-coated glass substrate, a PDMS micro-sized reaction chamber and two flow cells. By comparing with the results of commercial equipment, we have found that the measuring range and the sensitivity are acceptable, especially when the transmittance is in the range of 0.01-0.9. This integrated optofluidic device can significantly cut down the test time and the sample volume, and would provide a versatile platform for real-time characterization of photochemical performance. Moreover, its online monitoring capability may enable to access the usually hidden information in biochemical reactions like intermediate products, time-dependent processes and reaction kinetics. PMID:27352840

  11. Optofluidic UV-Vis spectrophotometer for online monitoring of photocatalytic reactions

    NASA Astrophysics Data System (ADS)

    Wang, Ning; Tan, Furui; Zhao, Yu; Tsoi, Chi Chung; Fan, Xudong; Yu, Weixing; Zhang, Xuming

    2016-06-01

    On-chip integration of optical detection units into the microfluidic systems for online monitoring is highly desirable for many applications and is also well in line with the spirit of optofluidics technology–fusion of optics and microfluidics for advanced functionalities. This paper reports the construction of a UV-Vis spectrophotometer on a microreactor, and demonstrates the online monitoring of the photocatalytic degradations of methylene blue and methyl orange under different flow rates and different pH values by detecting the intensity change and/or the peak shift. The integrated device consists of a TiO2-coated glass substrate, a PDMS micro-sized reaction chamber and two flow cells. By comparing with the results of commercial equipment, we have found that the measuring range and the sensitivity are acceptable, especially when the transmittance is in the range of 0.01–0.9. This integrated optofluidic device can significantly cut down the test time and the sample volume, and would provide a versatile platform for real-time characterization of photochemical performance. Moreover, its online monitoring capability may enable to access the usually hidden information in biochemical reactions like intermediate products, time-dependent processes and reaction kinetics.

  12. Dispersive liquid-liquid microextraction of thiram followed by microvolume UV-vis spectrophotometric determination

    NASA Astrophysics Data System (ADS)

    Rastegarzadeh, Saadat; Pourreza, Nahid; Larki, Arash

    2013-10-01

    A novel and simple method for the sensitive determination of trace amounts of fungicide thiram is developed by combination of dispersive liquid-liquid microextraction (DLLME) and microvolume UV-vis spectrophotometry. The method is based on the conversion of thiram to a yellow product in the presence of ethanolic potassium hydroxide and copper sulfate, and its extraction into CCL4 using DLLME technique. In this method the ethanol existing in ethanolic KOH plays as disperser solvent and a cloudy solution is formed by injection of only CCl4 as extractant solvent into sample solution. Under the optimum conditions, the calibration graph was linear over the range of 25-1000 ng mL-1 of thiram with limit of detection of 11.5 ng mL-1. The relative standard deviation (RSD) for 100 and 500 ng mL-1 of thiram was 2.7 and 1.1% (n = 8), respectively. The proposed method was successfully applied to determination of thiram in water and plant seed samples.

  13. Performance enhanced UV/vis spectroscopic microfluidic sensor for ascorbic acid quantification in human blood.

    PubMed

    Bi, Hongyan; Duarte, Carla M; Brito, Marina; Vilas-Boas, Vânia; Cardoso, Susana; Freitas, Paulo

    2016-11-15

    Quantitative analysis of antioxidants in a fast, simple and accurate manner is of great importance in the view of real-time monitoring the health of individuals. Recently, we have developed a UV/vis spectroscopic microfluidic sensor to specifically quantify ascorbic acid based on the immobilization of ascorbate oxidase, a relatively unstable enzyme. In this work, three different strategies for the immobilization of the unstable enzyme, including alumina sol-gel encapsulation, physisorption to PDMS channels with, and without alumina xerogel modification, were compared to build a microsensor. We found that the loading amount of the enzyme is not the determinative factor for the performance of the microfluidic biosensor but the retained activity of the enzyme and diffusion in the microfluidic channel. Taking into account of the two factors, the protocol of adsorbing enzymes to alumina (Al2O3) xerogel modified PDMS surface was demonstrated to be the best for preparing the microfluidic sensor among the utilized protocols. The microsensor prepared under the optimized protocol was further used to quantify ascorbic acid in human blood, where only dozens of microliters of blood (few drops) was required, demonstrating its potential application in clinical diagnosis. The developed strategy is featured with optimized enzymatic activity, simple process of microfluidic platform, low sample consumption, and straightforward spectrophotometry based detection. PMID:27236140

  14. Synthesis and EPR/UV/Vis-NIR spectroelectrochemical investigation of a persistent phosphanyl radical dication.

    PubMed

    Schwedtmann, Kai; Schulz, Stephen; Hennersdorf, Felix; Strassner, Thomas; Dmitrieva, Evgenia; Weigand, Jan J

    2015-09-14

    The reaction of the bis(imidazoliumyl)-substituted P(I)  cation [(2-Im(Dipp) )P(4-Im(Dipp) )](+) (10(+) ) (2-Im=imidazolium-2-yl; 4-Im=imidazolium-4-yl; Dipp=2,6-di-isopropylphenyl) with trifluoromethanesulfonic acid (HOTf) or methyl trifluoromethylsulfonate (MeOTf) yields the corresponding protonated [(2-Im(Dipp) )PH(4-Im(Dipp) )](2+) (11(2+) ) and methylated [(2-Im(Dipp) )PMe(4-Im(Dipp) )](2+) (12(2+) ) dications, respectively. EPR/UV/Vis-NIR spectroelectrochemical investigation of the low-coordinated P(I)  cation 10(+) predicted a stable and "bottleable" P-centered radical dication [(2-Im(Dipp) )P(4-Im(Dipp) )](2+.) (13(2+.) ). The reaction of 10(+) with the nitrosyl salt NO[OTf] yields the persistent phosphanyl radical dication 13(2+.) as triflate salt in crystalline form. Quantum chemical investigation revealed an exceptional high spin density at the P atom. PMID:26235601

  15. Further advancement of differential optical absorption spectroscopy: theory of orthogonal optical absorption spectroscopy.

    PubMed

    Liudchik, Alexander M

    2014-08-10

    A modified version of the differential optical absorption spectroscopy (DOAS) method is presented. The technique is called orthogonal optical absorption spectroscopy (OOAS). A widespread variant of DOAS with smoothing of the registered spectrum and absorption cross sections being made employing a polynomial regression is a particular case of OOAS. The concept of OOAS provides a variety of new possibilities for constructing computational schemes and analyzing the influence of different error sources on calculated concentrations. PMID:25320931

  16. Extending differential optical absorption spectroscopy for limb measurements in the UV

    NASA Astrophysics Data System (ADS)

    Puä·Ä«Te, J.; Kühl, S.; Deutschmann, T.; Platt, U.; Wagner, T.

    2009-11-01

    Methods of UV/VIS absorption spectroscopy to determine the constituents in the Earth's atmosphere from measurements of scattered light are often based on the Beer-Lambert law, like e.g. Differential Optical Absorption Spectroscopy (DOAS). Therefore they are strictly valid for weak absorptions and narrow wavelength intervals (strictly only for monochromatic radiation). For medium and strong absorption (e.g. along very long light-paths like in limb geometry) the relation between the optical depth and the concentration of an absorber is not linear anymore. As well, for large wavelength intervals the wavelength dependent differences in the travelled light-paths become important, especially in the UV, where the probability for scattering increases strongly with decreasing wavelength. However, by taking into account these dependencies, the applicability of the DOAS method can be extended also to cases with medium to strong absorptions and for broader wavelength intervals. Common approaches for this correction are the so called air mass factor modified (or extended) DOAS and the weighting function modified DOAS. These approaches take into account the wavelength dependency of the slant column densities (SCDs), but also require a-priori knowledge for the air mass factor or the weighting function calculation by radiative transfer modelling. We describe an approach that considers the fitting results obtained from DOAS, the SCDs, as a function of wavelength and vertical optical depth and expands this function into a Taylor series of both quantities. The Taylor coefficients are then applied as additional fitting parameters in the DOAS analysis. Thus the variability of the SCD in the fit window is determined by the retrieval itself. This new approach gives a description of the SCD that is as close to reality as desired (depending on the order of the Taylor expansion), and is independent from any assumptions or a-priori knowledge of the considered absorbers. In case studies for

  17. High-resolution Orbitrap mass spectrometry for the analysis of carotenoids in tomato fruit: validation and comparative evaluation towards UV-VIS and tandem mass spectrometry.

    PubMed

    Van Meulebroek, Lieven; Vanden Bussche, Julie; Steppe, Kathy; Vanhaecke, Lynn

    2014-04-01

    In this study, a generic extraction protocol and full-scan high-resolution Orbitrap-mass spectrometry (MS) detection method were developed, enabling the metabolomic screening for carotenoids in tomato fruit tissue. To this end, the carotenoids lutein, zeaxanthin, α-carotene, β-carotene, and lycopene (representing both xanthofylls and carotenes) were considered. The extraction procedure was optimized by means of a D-optimal design and consisted of a liquid-liquid extraction with methanol/tert-butyl methyl ether (1:1, v/v). The considered compounds were detected by a single-stage Exactive(TM) mass spectrometer, operating at a mass resolution of 100,000 full width at half maximum. The validation study demonstrated excellent performance in terms of linearity (R (2) > 0.99), repeatability (CV ≤ 10.6 %), within-laboratory reproducibility (CV ≤ 12.2 %), and mean corrected recovery (ranging from 85 to 106 %). Additionally, a comparative evaluation towards well-established detection techniques, i.e., tandem mass spectrometry (MS/MS) and ultraviolet-visible spectroscopy (UV-VIS) photodiode array, indicated superior performance of high-resolution Orbitrap-MS with regard to specificity/selectivity and sensitivity (with limits of detection ranging from 1.0 to 3.8 pg μL(-1)). As a result, it may be concluded that high-resolution Orbitrap-MS is a suited alternative for UV-VIS or MS/MS in analyzing carotenoids and may offer significant value in carotenoid research because of the metabolomic screening possibilities. PMID:24553659

  18. Cavity Enhanced Ultrafast Transient Absorption Spectroscopy

    NASA Astrophysics Data System (ADS)

    Allison, Thomas K.; Reber, Melanie Roberts; Chen, Yuning

    2015-06-01

    Ultrafast spectroscopy on gas phase systems is typically restricted to techniques involving photoionization, whereas solution phase experiments utilize the detection of light. At Stony Brook, we are developing new techniques for performing femtosecond time-resolved spectroscopy using frequency combs and high-finesse optical resonators. A large detection sensitivity enhancement over traditional methods enables the extension of all-optical ultrafast spectroscopies, such as broad-band transient absorption spectroscopy (TAS) and 2D spectroscopy, to dilute gas phase samples produced in molecular beams. Here, gas phase data can be directly compared to solution phase data. Initial demonstration experiments are focusing on the photodissociation of iodine in small neutral argon clusters, where cluster size strongly influences the effects solvent-caging and geminate recombination. I will discuss these initial results, our high power home-built Yb:fiber laser systems, and also extensions of the methods to the mid-IR to study the vibrational dynamics of hydrogen bonded clusters.

  19. Temporally-Resolved UV/VIS Reflectance Spectra of Near-Earth Asteroid 163249 2002 GT

    NASA Astrophysics Data System (ADS)

    Vilas, Faith; Hendrix, A.

    2013-10-01

    The Deep Impact spacecraft has been targeted by NASA to image near-Earth asteroid 163249 2002 GT when it passes nearby in 2020. To place the images it will acquire in context, a campaign to observe 2002 GT was conducted during its last, brightest apparition before fly-by in spring 2013. As part of this campaign, the asteroid was observed using the MMT 6.5-m telescope with the facility Blue Channel spectrograph on UT June 19 (V ~ 16.2). Fifteen spectra covering a wavelength range of 320 - 640 nm were obtained across a 4.57-hr time interval, exceeding the 3.766-hr rotational period of the asteroid. Each exposure was 5 min. Additional UV/blue spectra were also obtained of other S-complex main-belt and near-Earth asteroids. We have previously shown that, in the inner Solar System, space weathering affects spectra of S-complex asteroids at UV/VIS wavelengths with a "bluing" of the spectral reflectance. This effect of space weathering is consistent with the addition of iron or iron-bearing opaque minerals. In the 150-450 nm range, we expect space-weathered surfaces consisting of iron-bearing opaques to be less spectrally red (bluing) and potentially brighter than non-weathered surfaces with lower amounts of iron-bearing minerals. Further, we expect to see the onset and effects of space weathering more rapidly in the UV/blue than at VNIR wavelengths, as short wavelengths are more sensitive to thin coatings on grains that could be the result of weathering processes. The preliminary examination of the temporally-resolved spectra of 2002 GT suggests some variation, indicating a slight difference in level of weathering across the asteroid's surface. We discuss all data collectively within this context.

  20. Online in-tube microextractor coupled with UV-Vis spectrophotometer for bisphenol A detection.

    PubMed

    Poorahong, Sujittra; Thammakhet, Chongdee; Thavarungkul, Panote; Kanatharana, Proespichaya

    2013-01-01

    A simple and high extraction efficiency online in-tube microextractor (ITME) was developed for bisphenol A (BPA) detection in water samples. The ITME was fabricated by a stepwise electrodeposition of polyaniline, polyethylene glycol and polydimethylsiloxane composite (CPANI) inside a silico-steel tube. The obtained ITME coupled with UV-Vis detection at 278 nm was investigated. By this method, the extraction and pre-concentration of BPA in water were carried out in a single step. Under optimum conditions, the system provided a linear dynamic range of 0.1 to 100 μM with a limit of detection of 20 nM (S/N ≥3). A single in-tube microextractor had a good stability of more than 60 consecutive injections for 10.0 μM BPA with a relative standard deviation of less than 4%. Moreover, a good tube-to-tube reproducibility and precision were obtained. The system was applied to detect BPA in water samples from six brands of baby bottles and the results showed good agreement with those obtained from the conventional GC-MS method. Acceptable percentage recoveries from the spiked water samples were obtained, ranging from 83-102% for this new method compared with 73-107% for the GC-MS standard method. This new in-tube CPANI microextractor provided an excellent extraction efficiency and a good reproducibility. In addition, it can also be easily applied for the analysis of other polar organic compounds contaminated in water sample. PMID:23245299

  1. Contrasting UV-Vis Spectra of Terrestrial and Algal Derived Dissolved Organic Matter.

    NASA Astrophysics Data System (ADS)

    Adams, Jessica; Tipping, Edward; Scholefield, Paul; Feuchtmayr, Heidrun; Carter, Heather; Keenan, Patrick

    2016-04-01

    Dissolved organic matter (DOM) is an important freshwater component. It controls aquatic ecological and biochemical cycling, and can be problematic in industrial water treatment. Thus, the demand for effective and reliable monitoring is growing. The heterogeneity of the spectroscopic properties of DOM are such that measurements of absorbance at a single wavelength cannot provide accurate predictions of [DOC]. Previous construction of a two-component model, based on the combination of absorbance at two wavelengths and a constant accountable for non-absorbing DOM, resulted in good predictions of [DOC] across approximately 1800 different freshwater systems (R2=0.99). However, there were isolated cases where the model appreciably underestimated [DOC], including shallow lakes and reservoirs in the Yangtze basin, China where waters were deemed to be highly eutrophic. Here, we used a revised series of samples, from small scale algal dominated microcosms, mesocosms and catchment scale field samples to explore the capability of the two component model in situations where algae may be the dominant producer of aquatic DOC. Absorbances were measured using a laboratory based UV-Vis spectrometer and subsamples were also analysed through combustion and infra-red detection. In both the microcosms and mesocosms, the model failed to provide a reliable fit, and [DOC] was considerably underestimated. At the field scale, analysis of 55 samples from a combination of reservoirs, arable ponds, streams and rivers produced mostly reliable predictions of [DOC] (R2=0.96), which can be attributed to the dominant input of terrestrial DOM. Samples of shallow, enclosed meres from the North-West of the UK showed hints of similar behaviour to that of the Chinese lakes, suggesting some influences from algal DOM. Our results therefore provide evidence that algae may produce complex forms of DOM that harbour different spectroscopic properties to terrestrially derived material, in the UV spectral range.

  2. Using UV-vis absorbance spectral parameters to characterize the fouling propensity of humic substances during ultrafiltration.

    PubMed

    Zhou, Minghao; Meng, Fangang

    2015-12-15

    Ultrafiltration (UF) can achieve excellent removal of natural organic matter (NOM), but the main challenge for this process is the limited understanding of membrane fouling. The objective of this study is to explore the potential of UV-vis spectroscopic analysis for the detection of membrane fouling caused by humic acids (HA) at different solution chemistries (i.e., calcium ions (Ca(2+)) and pH). In the presence of Ca(2+), several spectral parameters, including the DSlope(325-375) (the slope of the log-transformed absorbance spectra over 325-375 nm), S(275-295) (the slope of the absorption coefficient over 257-295 nm) and S(R) (the ratio of S(275-295) to S(350-400)) of various HA solutions, were correlated with the molecule aggregation and the membrane fouling potential. Interestingly, increased DSlope(325-375) and decreased S(275-295) and S(R) were observed for the HA-Ca(2+) interaction under alkaline conditions (i.e., pH = 9) relative to those in lower pH environments (i.e., pH = 7 or 6), suggesting that spectral parameters were able to predict HA-Ca(2+) interactions under varying pH conditions. The strong correlations between the spectral parameters and the unified membrane fouling index (UMFI) obtained from UF experiments further corroborated that the spectral parameters were able to predict the membrane fouling potential. Moreover, the spectral parameters were also found to well reveal the fouling extent of the mixture of HA and Suwannee River NOM (SRNOM) or the pure SRNOM added with varying calcium concentrations, implying that the spectroscopic analysis was also available for the indication of practical NOM fouling. In addition, the measurement of S(275-295) and S(R) of the permeate solution suggests an increasing proportion of small-molecule HA in the permeate during the UF process. This study not only expands our knowledge of NOM-Ca(2+) aggregates as well as their role in membrane fouling behavior but also provides an approach for the in situ

  3. Aluminum-induced changes in properties and fouling propensity of DOM solutions revealed by UV-vis absorbance spectral parameters.

    PubMed

    Zhou, Minghao; Meng, Fangang

    2016-04-15

    The integration of pre-coagulation with ultrafiltration (UF) is expected to not only reduce membrane fouling but also improve natural organic matter (NOM) removal. However, it is difficult to determine the proper coagulant dosage for different water qualities. The objective of this study was to probe the potential of UV-vis spectroscopic analysis to reveal the coagulant-induced changes in the fouling potentials of dissolved organic matter (DOM) and to determine the optimal coagulant dosage. The Zeta potentials (ZPs) and average particle size of the four DOM solutions (Aldrich humic acid (AHA), AHA-sodium alginate (SA), AHA-bovine serum albumin (BSA) and AHA-dextran (DEX)) coagulated with aluminum chloride (AlCl3) were measured. Results showed that increasing the aluminum coagulant dosage induced the aggregation of DOM. Meanwhile, the addition of aluminum coagulant resulted in an increase in DSlope(325-375) (the slope of the log-transformed absorbance spectra from 325 to 375 nm) and a decrease in S(275-295) (the slope of the log-transformed absorption coefficient from 275 to 295 nm) and SR (the ratio of Slope(275-295) and Slope(350-400)). The variations of these spectral parameters (i.e., DSlope(325-375), S(275-295) and SR) correlated well with the aluminum-caused changes in ZPs and average particle size. This implies that spectral parameters have the potential to indicate DOM aggregation. In addition, good correlations of spectral parameters and membrane fouling behaviors (i.e., unified membrane fouling index (UMFI)) suggest that the changes in DSlope(325-375), S(275-295) and SR were indicative of the aluminum-caused alterations of fouling potentials of all DOM solutions. Interestingly, the optimal dosage of aluminum (40 μM for AHA, AHA-BSA, and AHA-DEX) was obtained based on the relation between spectral parameters and fouling behaviors. Overall, the spectroscopic analysis, particularly for the utilization of spectral parameters, provided a convenient approach

  4. Diagnostic spectroscopic and computer-aided evaluation of malignancy from UV/VIS spectra of clear pleural effusions

    NASA Astrophysics Data System (ADS)

    Jevtić, Dubravka R.; Avramov Ivić, Milka L.; Reljin, Irini S.; Reljin, Branimir D.; Plavec, Goran I.; Petrović, Slobodan D.; Mijin, Dušan Ž.

    2014-06-01

    The automated, computer-aided method for differentiation and classification of malignant (M) from benign (B) cases, by analyzing the UV/VIS spectra of pleural effusions is described. It was shown that by two independent objective features, the maximum of Katz fractal dimension (KFDmax) and the area under normalized UV/VIS absorbance curve (Area), highly reliable M-B classification is possible. In the Area-KFDmax space M and B samples are linearly separable permitting thus the use of linear support vector machine as a classification tool. By analyzing 104 samples of UV/VIS spectra of pleural effusions (88 M and 16 B) collected from patients at the Clinic for Lung Diseases and Tuberculosis, Military Medical Academy in Belgrade, the accuracy of 95.45% for M cases and 100% for B cases are obtained by using the proposed method. It was shown that by applying some modifications, which are suggested in the paper, the accuracy of 100% for M cases can be reached.

  5. UV/Vis Study of the Alkali Salts of Poly(thiophen-3-ylacetic acid) in Water.

    PubMed

    Hostnik, Gregor; Vlachy, Vojko; Bondarev, Dmitrij; Vohlídal, Jiří; Cerar, Janez

    2012-09-01

    UV/Vis spectroscopic investigation of aqueous solutions of regio-irregular poly(thiophen-3-ylacetic acid) (PTAA) with and without methyl-ester groups in the presence of sodium and lithium ions as counterions is presented. The samples were carefully purified and characterized with respect to molar mass and the amount of -COOH groups present. We examined how the UV/Vis spectra of solution change with aging of PTAA solution, polymer concentration, addition of low molecular weight salt, temperature, and some other parameters. We show that results crucially depend on whether the spectra are taken for freshly prepared or mature solutions. We demonstrate the validity of the Beer-Lambert law for PTANa, PTAA/Na, and PTAA/Li (aged solution), and violation of this law for PTANa/Me (fresh) solutions in water; the latter system is instead found to exhibit an isosbetic point at 402 nm. We prove that UV/Vis spectra of polythiophene derivatives in water depend on the "age" (time after dissolution) of the solution. The inconsistencies among the spectroscopic data found in literature, as also the discrepancies with our own measurements on PTAA-based systems are discussed. PMID:24061313

  6. Balloon-borne DOAS measurements for the validation of SCIAMACHY UV/Vis data products

    NASA Astrophysics Data System (ADS)

    Fitzenberger, R.; Bösch, H.; Camy-Peyret, C.; Chipperfield, M. P.; Dorf, M.; Hirsekorn, M.; Platt, U.; Payan, S.; Weidner, F.; Pfeilsticker, K.

    2001-08-01

    Level 1 and 2 ENVISAT products with a particular emphasis on the SCIAMACHY data products "solar irradiances" and "atmospheric trace gas profiles" will be validated by means of LPMA/DOAS (Laboratoire de Physique Moléculaire et Applications/Differential Optical Absorption Spectroscopy) balloon-borne measurements. The balloon flights will be conducted at different latitudes and seasons in order to allow us to validate the products for a manifold of different geophysical conditions. The simultaneous direct Sun spectroscopic measurements of the French (LPMA) FTIR and the German (IUP-HD) DOAS from the same balloon platform are ideally suited to validate the SCIAMACHY products since the balloon spectrometers essentially cover the same wavelength range as the SCIAMACHY instrument. The balloon instruments share the sun-pointing devices, i.e. the azimuth control of the gondola and a sun-tracker as well, and so they intrinsically observe the same air masses in which either line-of-sight absorption and/or profiles of O3, NO2, NO3, BrO, OClO, IO, CO, CO2, N2O and others will be measured.

  7. In vivo skin absorption dynamics of topically applied pharmaceuticals monitored by fiber-optic diffuse reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Kim, Ki-Hong; Jheon, Sanghoon; Kim, Jong-Ki

    2007-03-01

    A simple non-invasive ultra-violet/visible (UV/vis) diffusive reflectance spectroscopy combined with fiber-optics was investigated to elicit the dynamics of skin penetration in vivo of a pharmaceutical, aminolevulinic acid polyethylene glycol cream (5-ALA-PEG cream). Temporal data of the reflectance, R( λ), were measured from a bare skin region and from a skin region treated with 5-ALA cream. The difference in apparent optical density [(ΔAOD) = Δ log[1/ R( λ)

  8. In situ high-frequency UV-Vis spectrometer probes for investigating runoff processes and end member stability.

    NASA Astrophysics Data System (ADS)

    Schwab, Michael; Weiler, Markus; Pfister, Laurent; Klaus, Julian

    2014-05-01

    In recent years, several limitations as to the application of end member mixing analysis with isotope and geochemical tracers have been revealed: unstable end member solutions, inputs varying in space and time, and unrealistic mixing assumptions. In addition, the necessary high-frequency sampling using conventional methods is time and resources consuming, and hence most sampling rates are not suitable for capturing the response times of the majority of observed headwater catchments. However, high-frequency observations are considered fundamental for gaining new insights into hydrological systems. In our study, we have used two portable, in situ, high-frequency UV-Vis spectrometers (spectro::lyser; scan Messtechnik GmbH) to investigate the variability of several signatures in streamflow and end member stability. The spectro::lyser measures TOC, DOC, nitrate and the light absorption spectrum from 220 to 720 nm with 2.5 nm increment. The Weierbach catchment (0.45 km2) in the Attert basin (297 km2) in Luxemburg is a small headwater research catchment (operated by the CRP Gabriel Lippmann), which is completely forested and underlain by schist bedrock. The catchment is equipped with a dense network of hydrological instruments and for this study, the outlet of the Weierbach catchment was equipped with one spectro::lyser, permanently sensing stream water at a 15 minutes time step over several months. Hydrometric and meteorologic data was compared with the high-frequency spectro::lyser time series of TOC, DOC, nitrate and the light absorption spectrum, to get a first insight into the behaviour of the catchment under different environmental conditions. As a preliminary step for a successful end member mixing analysis, the stability of rainfall, soil water, and groundwater was tested with one spectro::lyser, both temporally and spatially. Thereby, we focused on the investigation of changes and patterns of the light absorption spectrum of the different end members and the

  9. Absorption spectroscopy with quantum cascade lasers

    NASA Technical Reports Server (NTRS)

    Kosterev, A. A.; Curl, R. F.; Tittel, F. K.; Gmachl, C.; Capasso, F.; Sivco, D. L.; Baillargeon, J. N.; Hutchinson, A. L.; Cho, A. Y.

    2001-01-01

    Novel pulsed and cw quantum cascade distributed feedback (QC-DFB) lasers operating near lambda=8 micrometers were used for detection and quantification of trace gases in ambient air by means of sensitive absorption spectroscopy. N2O, 12CH4, 13CH4, and different isotopic species of H2O were detected. Also, a highly selective detection of ethanol vapor in air with a sensitivity of 125 parts per billion by volume (ppb) was demonstrated.

  10. Cavity-Enhanced Ultrafast Transient Absorption Spectroscopy

    NASA Astrophysics Data System (ADS)

    Chen, Yuning; Reber, Melanie Roberts; Keleher, Kevin; Allison, Thomas K.

    2014-06-01

    We introduce cavity enhanced ultrafast transient absorption spectroscopy, which employs frequency combs and high-finesse optical cavities. % The schematic of apparatus is shown in Figure 1. Sub-100 fs pulses with a repetition rate of 90 MHz are generated by a home-built Ytterbium fiber laser. The amplified light has a power up to 10 W, which is used to pump an optical parametric oscillator, followed by second-harmonic generation(SHG) that converts the wavelength from near-IR to visible. A pump comb at 530 nm is separately generated by SHG. Both pump and probe combs are coupled into high-finesse cavities. Compared to the conventional transient absorption spectroscopy method, the detection sensitivity can be improved by a factor of (F/π)^2 ˜ 10^5, where F is the finesse of cavity. This ultrasensitive technology enables the direct all-optical dynamics study in molecular beams. We will apply the cavity enhanced ultrafast transient absorption spectroscopy to investigate the dynamics of visible chromophores and then extend the wavelength to mid-IR to study vibrational dynamics of small hydrogen-bonded clusters.

  11. Phase Fluctuation Absorption Spectroscopy of Small Particles

    NASA Astrophysics Data System (ADS)

    Fluckiger, David Ulrich

    The purpose of this dissertation is to establish a viable mass measurement technique for in situ aerosol. Adaptation of the photothermal effect in a Mach-Zehnder interferometer provided high mass sensitivity in an instrument employing Phase Fluctuation Laser Optical Heterodyne (PFLOH) absorption spectroscopy. The theory of aerosol absorption of electromagnetic energy and subsequent thermalization in continuum, Rayleigh regime region is presented. From this theory the general behavior of PFLOH detection of aerosol is described and shown to give a signal proportional to the absorption species mass. Furthermore the signal is shown to be linear in excitation energy and modulation frequency, and scalable. The instrument is calibrated and shown to behave as predicted. PFLOH detection is then used in determining the mass size distribution of the aerosol component of the ozone-isoprene and ozone -(alpha)-pinene products as a function of isoprene and (alpha) -pinene concentration.

  12. CO2 Absorption Spectroscopy and Climate Change

    NASA Astrophysics Data System (ADS)

    Feldman, Daniel; Mlawer, Eli; Mlynczak, Martin; Gero, Jon; Collins, William; Torn, Margaret

    2014-03-01

    Most of the absorption, and therefore radiative forcing, due to increased atmospheric CO2 occurs in line wings, so utilizing an accurate line shape is necessary for climate science. Recent advances in CO2 absorption spectroscopy have been incorporated into benchmark line-by-line radiative transfer models. These updates include the Energy Corrected Sudden Approximation to represent isolated line profiles, line mixing, and line clusters. The CO2 line profiles are sub-Lorentzian and are explicitly modeled up to 25 cm-1 from each line's center. Consistent continuum absorption is implemented over the remainder of the profile except for modest empirical adjustments based on observations. Thus, line-by-line models calculate the absorption effects of CO2 that agree with theory and measurements. This is validated with long-term spectroscopic measurements from the ARM program's AERI instrument. This spectroscopy trains computationally-efficient correlated-k methods for climate model radiative transfer, but they overpredict instantaneous radiative forcing from doubled CO2 by approximately 7% in part because they have larger errors handling the impact of increased CO2 in the stratosphere than the troposphere. The implications of this can be tested with supercomputers. This work was supported by the Director, Office of Science, Office of Biol. & Env. Res., Clim. & Env. Sci. Div., of the U.S. D.O.E., Contract No. DE-AC02-05CH11231 as part of the Atmos. Sys. Res.

  13. Absorption effects in diffusing wave spectroscopy.

    PubMed

    Sarmiento-Gomez, Erick; Morales-Cruzado, Beatriz; Castillo, Rolando

    2014-07-20

    The effect of absorption in diffusing wave spectroscopy (DWS) was studied using an absorption-dependent diffusive equation for describing the light propagation within a turbid liquid where dielectric microspheres have been embedded. Here, we propose an expression for the time-averaged light intensity autocorrelation function that correctly describes the time fluctuations for the scattered light, in the regime where the diffusion approximation accurately describes the light propagation. This correction was suspected previously, but it was not formally derived from a light diffusive equation. As in the case of no absorption, we obtained that time fluctuations of the scattered light can be related to the mean square displacement of the embedded particles. However, if a correction for absorption is not taken into account, the colloidal dynamics can be misinterpreted. Experimental results show that this new formulation correctly describes the time fluctuations of scattered light. This new procedure extends the applicability of DWS, and it opens the possibility of doing microrheology with this optical method in systems where absorption cannot be avoided. PMID:25090203

  14. Methane overtone absorption by intracavity laser spectroscopy

    NASA Technical Reports Server (NTRS)

    Obrien, James J.

    1990-01-01

    Interpretation of planetary methane (CH4) visible-near IR spectra, used to develop models of planetary atmospheres, has been hampered by a lack of suitable laboratory spectroscopic data. The particular CH4 spectral bands are due to intrinsically weak, high overtone-combination transitions too complex for classical spectroscopic analysis. The traditional multipass cell approach to measuring spectra of weakly absorbing species is insufficiently sensitive to yield reliable results for some of the weakest CH4 absorption features and is difficult to apply at the temperatures of the planetary environments. A time modulated form of intracavity laser spectroscopy (ILS), has been shown to provide effective absorption pathlengths of 100 to 200 km with sample cells less than 1 m long. The optical physics governing this technique and the experimental parameters important for obtaining reliable, quantitative results are now well understood. Quantitative data for CH4 absorption obtained by ILS have been reported recently. Illustrative ILS data for CH4 absorption in the 619.7 nm and 681.9 nm bands are presented. New ILS facilities at UM-St. Louis will be used to measure CH4 absorption in the 700 to 1000 nm region under conditions appropriate to the planetary atmospheres.

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

    PubMed

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

    2007-12-20

    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 approximately 308-310 nm with a resolution of 0.03 nm, even though an extended source (extent of approximately 2x10(-7) m(2) rad(2)) 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. PMID:18091974

  16. 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.

  17. 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).

  18. Combination of spectroscopic methods: in situ NMR and UV/Vis measurements to understand the formation of group 4 metallacyclopentanes from the corresponding metallacyclopropenes.

    PubMed

    Beweries, Torsten; Fischer, Christian; Peitz, Stephan; Burlakov, Vladimir V; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Heller, Detlef; Rosenthal, Uwe

    2009-04-01

    By reaction of the dichloride rac-(ebthi)HfCl(2) [ebthi = 1,2-ethylene-1,1'-bis(eta(5)-tetrahydroindenyl)] with lithium in the presence of bis(trimethylsilyl)acetylene, the hafnacyclopropene rac-(ebthi)Hf(eta(2)-Me(3)SiC(2)SiMe(3)) (1-Hf) was obtained. The reaction of the blue-green complex 1-Hf with an excess of ethylene at room temperature leads by insertion of the olefin to the yellow-green hafnacyclopentene 2-Hf which is only stable in solution and eliminates the alkyne at 100 degrees C under ethylene to form the corresponding yellow hafnacyclopentane 3-Hf, which was characterized by X-ray crystal structure analysis. The reaction of 1-Hf to give stepwise via 2-Hf the complex 3-Hf was investigated in detail and compared to the formation and stability of the corresponding zirconacyclopropene 1-Zr, zirconacyclopentene 2-Zr, and zirconacyclopentane 3-Zr. Moreover, the reaction of the titanocene alkyne complex 1-Ti with ethylene was studied. For investigating the reaction behavior of the alkyne complexes 1-M, NMR spectroscopy was used and the results were compared with UV/vis spectroscopy, suggesting the existence of a bis-pi-complex prior to the formation of the hafnacyclopentene 2-Hf. PMID:19275148

  19. Aerosol optical absorption measurements with photoacoustic spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Kun; Wang, Lei; Liu, Qiang; Wang, Guishi; Tan, Tu; Zhang, Weijun; Chen, Weidong; Gao, Xiaoming

    2015-04-01

    Many parameters related to radiative forcing in climate research are known only with large uncertainties. And one of the largest uncertainties in global radiative forcing is the contribution from aerosols. Aerosols can scatter or absorb the electromagnetic radiation, thus may have negative or positive effects on the radiative forcing of the atmosphere, respectively [1]. And the magnitude of the effect is directly related to the quantity of light absorbed by aerosols [2,3]. Thus, sensitivity and precision measurement of aerosol optical absorption is crucial for climate research. Photoacoustic spectroscopy (PAS) is commonly recognized as one of the best candidates to measure the light absorption of aerosols [4]. A PAS based sensor for aerosol optical absorption measurement was developed. A 532 nm semiconductor laser with an effective power of 160 mW was used as a light source of the PAS sensor. The PAS sensor was calibrated by using known concentration NO2. The minimum detectable optical absorption coefficient (OAC) of aerosol was determined to be 1 Mm-1. 24 hours continues measurement of OAC of aerosol in the ambient air was carried out. And a novel three wavelength PAS aerosol OAC sensor is in development for analysis of aerosol wavelength-dependent absorption Angstrom coefficient. Reference [1] U. Lohmann and J. Feichter, Global indirect aerosol effects: a review, Atmos. Chem. Phys. 5, 715-737 (2005) [2] M. Z. Jacobson, Strong radiative heating due to the mixing state of black carbon in atmospheric aerosols, Nature 409, 695-697 (2001) [3] V. Ramanathan and G. Carmichae, Global and regional climate changes due to black carbon, nature geoscience 1, 221-227 (2008) [4] W.P Arnott, H. Moosmuller, C. F. Rogers, T. Jin, and R. Bruch, Photoacoustic spectrometer for measuring light absorption by aerosol: instrument description. Atmos. Environ. 33, 2845-2852 (1999).

  20. 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

  1. Insights into dissociative electron transfer in esterified shikonin semiquinones by in situ ESR/UV-Vis spectroelectrochemistry.

    PubMed

    Armendáriz-Vidales, G; Frontana, C

    2015-11-21

    In this work, electrogenerated anion and dianion species from shikonin and its ester derivative isovalerylshikonin were characterized by means of ESR/UV-Vis spectroelectrochemistry. Analysis of the spectra supported the proposal that stepwise dissociative electron transfer (DET) takes place during the second reduction process of the esterified compound. Quantum chemical calculations were performed for validating the occurrence of this mechanistic pathway and for obtaining thermodynamic information on the electron transfer process; ΔG(cleavage)(0) was estimated to be -0.45 eV, considering that the two possible products of the overall reaction scheme are both a quinone and carboxylate anions. PMID:26467560

  2. Toward panchromatic organic functional molecules: density functional theory study on the nature of the broad UV-Vis-NIR spectra of substituted tetra(azulene)porphyrins.

    PubMed

    Qi, Dongdong; Zhang, Lijuan; Jiang, Jianzhuang

    2012-09-01

    To achieve full solar spectrum absorption of organic dyes for organic solar cells and organic solar antenna collectors, a series of tetra(azulene)porphyrin derivatives including H₂(TAzP), H₂(α-F₄TAzP), H₂(β-F₄TAzP), H₂(γ-F₄TAzP), H₂(δ-F₄TAzP), H₂(ɛ-F₄TAzP), H₂(ζ-F₄TAzP), H₂[α-(NH₂)₄TAzP], H₂[β-(NH₂)₄TAzP], H₂[γ-(NH₂)₄TAzP], H₂[δ-(NH₂)₄TAzP], H₂[ɛ-(NH₂)₄TAzP], and H₂[ζ-(NH₂)₄TAzP] were designed and their electronic absorption spectra were systematically studied on the basis of TDDFT calculations. The nature of the broad and intense electronic absorptions of H₂(TAzP) in the range of 500-1450 nm is clearly revealed. In addition, different types of π→π* electronic transitions associated with different absorption bands are revealed to correspond to different electron density moving direction between peripherally-fused ten electron-π-conjugated azulene units and the central eighteen electron-π-conjugated porphyrin core. Introduction of electron-donating groups onto the periphery of H₂(TAzP) macrocycle is revealed to be able to lead to novel NIR dyes such as H₂[α-(NH₂)₄TAzP] and H₂[ɛ-(NH₂)₄TAzP] with regulated UV-Vis-NIR absorption bands covering the full solar spectrum in the range of 300-2500 nm. In addition, the basic designing rules for panchromatic organic functional molecules based on tetrapyrrole derivatives are proposed together with the suggestions in experiments, including low molecular symmetry and narrow gap between HOMO and LUMO/LUMO+1, which will be helpful toward the design and synthesis of new panchromatic organic functional molecules. PMID:23085169

  3. Synthesis, X-ray, NMR, FT-IR, UV/vis, DFT and TD-DFT studies of N-(4-chlorobutanoyl)-N‧-(2-, 3- and 4-methylphenyl)thiourea derivatives

    NASA Astrophysics Data System (ADS)

    Abosadiya, Hamza M.; Anouar, El Hassane; Hasbullah, Siti Aishah; Yamin, Bohari M.

    2015-06-01

    A new isomers of thiourea derivatives, namely N-(4-chlorobutanoyl)-N‧-(2-methylphenyl)-thiourea (1a), N-(4-chlorobutanoyl)-N‧-(3-methylphenyl)thiourea (1b) and N-(4-chlorobutanoyl)-N‧-(4-methylphenyl)thiourea (1c) have been synthesized by refluxing mixture of equimolar amounts of 4-chlorobutanoylisothiocyanate with 2, 3 or 4-toluidine, respectively. The three isomers were characterized by spectroscopic (UV/vis, FT-IR and NMR) and X-ray crystallography techniques. To investigate the isomerization effect on spectroscopic data, DFT and TD-DFT calculations have been carried out using five hybrid functionals (B3LYP, B3P86, CAM-B3LYP, M06-2X and PBE0) to predict UV/vis absorption bands (n → π∗ and π → π∗), 1H and 13C NMR chemical shifts, FT-IR vibration modes and X-ray parameters (bonds, bond angles and torsion angles) for 1a, 1b and 1c isomers. The results showed that the isomerization effect is significant on λMAX absorption bands, while for IR and NMR the effect is negligible. In accordance with previous studies, B3LYP, B3P86 and PBE0 gave the most reliable to predict the excitation energies of thiourea derivatives.

  4. Tomographic laser absorption spectroscopy using Tikhonov regularization.

    PubMed

    Guha, Avishek; Schoegl, Ingmar

    2014-12-01

    The application of tunable diode laser absorption spectroscopy (TDLAS) to flames with nonhomogeneous temperature and concentration fields is an area where only few studies exist. Experimental work explores the performance of tomographic reconstructions of species concentration and temperature profiles from wavelength-modulated TDLAS measurements within the plume of an axisymmetric McKenna burner. Water vapor transitions at 1391.67 and 1442.67 nm are probed using calibration-free wavelength modulation spectroscopy with second harmonic detection (WMS-2f). A single collimated laser beam is swept parallel to the burner surface, where scans yield pairs of line-of-sight (LOS) data at multiple radial locations. Radial profiles of absorption data are reconstructed using Tikhonov regularized Abel inversion, which suppresses the amplification of experimental noise that is typically observed for reconstructions with high spatial resolution. Based on spectral data reconstructions, temperatures and mole fractions are calculated point-by-point. Here, a least-squares approach addresses difficulties due to modulation depths that cannot be universally optimized due to a nonuniform domain. Experimental results show successful reconstructions of temperature and mole fraction profiles based on two-transition, nonoptimally modulated WMS-2f and Tikhonov regularized Abel inversion, and thus validate the technique as a viable diagnostic tool for flame measurements. PMID:25607968

  5. Investigating ligand-receptor interactions at bilayer surface using electronic absorption spectroscopy and Fluorescence Resonance Energy Transfer

    PubMed Central

    Dogra, Navneet; Li, Xuelian; Kohli, Punit

    2012-01-01

    We investigate interactions between receptors and ligands at bilayer surface of polydiacetylene (PDA) liposomal nanoparticles using changes in electronic absorption spectroscopy and Fluorescence Resonance Energy Transfer (FRET). We study the effect of mode of linkage (covalent versus non-covalent) between the receptor and liposome bilayer. We also examine the effect of size dependent interactions between liposome and analyte through electronic absorption and FRET responses. Glucose (receptor) molecules were either covalently or non-covalently attached at the bilayer of nanoparticles, and they provided selectivity for molecular interactions between glucose and glycoprotein ligands of E. coli. The receptor-ligand interactions between glucose and ligand on E. Coli surface induced stress on conjugated PDA chain which resulted in changes (blue to red) in the absorption spectrum of PDA. The changes in electronic absorbance also led to changes in FRET efficiency between conjugated PDA chains (acceptor) and fluorophores (Sulphorhodamine-101) (donor) attached to the bilayer surface. Interestingly, we did not find significant differences in UV-Vis and FRET responses for covalently- and non-covalently-bound glucose to liposomes following their interactions with E. Coli. We attributed these results to close proximity of glucose receptor molecules to the liposome bilayer surface such that induced stress were similar in both the cases. We also found that PDA emission from direct excitation mechanism was ~ 2 - 10 times larger than that of FRET based response. These differences in emission signals were attributed to three major reasons: non-specific interactions between E. Coli and liposomes; size differences between analyte and liposomes; and a much higher PDA concentration with respect to sulpho-rhodamine (SR-101). We have proposed a model to explain our experimental observations. Our fundamental studies reported here will help in enhancing our knowledge regarding interactions

  6. Experimental (XRD, FT-IR and UV-Vis) and theoretical modeling studies of Schiff base (E)-N'-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline.

    PubMed

    Tanak, Hasan; Ağar, Ayşen Alaman; Büyükgüngör, Orhan

    2014-01-24

    The Schiff base compound (E)-N'-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline has been synthesized and characterized by IR, UV-Vis, and X-ray diffraction (XRD) methods. The molecular geometry from X-ray experiment in the ground state has been compared using the density functional theory (DFT) with the 6-311++G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequency values show good agreement with experimental values. By using TD-DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and the experimental one is determined. The energetic behavior of the title compound in solvent media has been examined using B3LYP method with the 6-311++G(d,p) basis set by applying the Onsager and the integral equation formalism polarizable continuum model (IEF-PCM). The predicted nonlinear optical properties of the title compound are greater than ones of urea. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), natural bond orbital (NBO) and thermodynamic properties were performed at B3LYP/6-311++G(d,p) level of theory. PMID:24096063

  7. Standardized high-performance liquid chromatography of 182 mycotoxins and other fungal metabolites based on alkylphenone retention indices and UV-VIS spectra (diode array detection).

    PubMed

    Frisvad, J C; Thrane, U

    1987-08-28

    A general standardized method for the analysis of mycotoxins and other fungal secondary metabolites has been developed, based on high-performance liquid chromatography (HPLC) with an alkylphenone retention index and photodiode-array detection combined with thin-layer chromatography (TLC) in two different eluents. Each fungal secondary metabolite is characterized by its bracketed alkylphenone retention time index, its UV-VIS absorption maxima and its retardation factors relative to griseofulvin in two TLC eluents. This system is effective for the comparison of chemotaxonomic data in different laboratories and for a precise identification of fungi based on organic solvent extracts of fungal cultures. All important groups of mycotoxins and other fungal secondary metabolites could be detected in the HPLC system described and data are listed for 182 metabolites. The fungal secondary metabolites separated and characterized include aflatoxin B1, B2, G1 and G2, ochratoxin A, citrinin, penicillin acid, viomellein, penitrem A, patulin, sterigmatocystin, alternariol, tenuazonic acid, trichothecenes, roquefortines, fusarin C, zearalenone, PR-toxin, citreoviridin, viridicatumtoxin, verruculogen, rugulosin, cyclopiazonic acid, penicillin G and many other alkaloids, polyketides and terpenes. PMID:3680432

  8. Vibrational spectra, UV-vis spectral analysis and HOMO-LUMO studies of 2,4-dichloro-5-nitropyrimidine and 4-methyl-2-(methylthio)pyrimidine

    NASA Astrophysics Data System (ADS)

    Arivazhagan, M.; Anitha Rexalin, D.

    2013-04-01

    The FT-IR and FT-Raman vibrational spectra of 2,4-dichloro-5-nitropyrimidine (DCNP) and 4-methyl-2-(methylthio)pyrimidine (MTP) have been recorded in the range 4000-400 and 3600-50 cm-1, respectively. A detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The optimized molecular geometry and vibrational frequencies in the ground state are calculated using density functional B3LYP method with 6-31+G(d,p) and 6-311++G(d,p) basis set combinations. With the help of specific scaling procedures, the observed vibrational wavenumbers in FT-IR and FT-Raman spectra are analyzed and assigned to different normal modes of the molecules. The predicted first hyperpolarizability reveals that the molecules are an attractive object for future studies of non-linear optical properties. And also HOMO-LUMO energy gap explains the eventual charge transfer interaction taking place within the molecules. UV-vis spectral analysis of the title compounds has been researched by theoretical calculations. The frontier orbital energies, absorption wavelengths (λ), oscillator strengths (f) and excitation energies (E) studied using TD-DFT (B3LYP) with 6-311++G(d,p) basis set are calculated in this work.

  9. Deep eutectic solvents for the self-assembly of gold nanoparticles: a SAXS, UV-Vis, and TEM investigation.

    PubMed

    Raghuwanshi, Vikram Singh; Ochmann, Miguel; Hoell, Armin; Polzer, Frank; Rademann, Klaus

    2014-06-01

    In this work, we report the formation and growth mechanisms of gold nanoparticles (AuNPs) in eco-friendly deep eutectic solvents (DES; choline chloride and urea). AuNPs are synthesized on the DES surface via a low-energy sputter deposition method. Detailed small angle X-ray scattering (SAXS), UV-Vis, and cryogenic transmission electron microscopy (cryo-TEM) investigations show the formation of AuNPs of 5 nm diameter. Data analysis reveals that for a prolonged gold-sputtering time there is no change in the size of the particles. Only the concentration of AuNPs increases linearly in time. More surprisingly, the self-assembly of AuNPs into a first and second shell ordered system is observed directly by in situ SAXS for prolonged gold-sputtering times. The self-assembly mechanism is explained by the templating nature of DES combined with the equilibrium between specific physical interaction forces between the AuNPs. A disulfide-based stabilizer, bis((2-mercaptoethyl)trimethylammonium) disulfide dichloride, was applied to suppress the self-assembly. Moreover, the stabilizer even reverses the self-assembled or agglomerated AuNPs back to stable 5 nm individual particles as directly evidenced by UV-Vis. The template behavior of DES is compared to that of nontemplating solvent castor oil. Our results will also pave the way to understand and control the self-assembly of metallic and bimetallic nanoparticles. PMID:24814886

  10. Flavonol-carbon nanostructure hybrid systems: a DFT study on the interaction mechanism and UV/Vis features.

    PubMed

    García, Gregorio; Atilhan, Mert; Aparicio, Santiago

    2016-02-14

    Flavonols are a class of natural compounds with potential biological and pharmacological applications. They are also natural pigments responsible for the diversity of colors in plants. Flavonols offer the possibility of tuning their features through chemical functionalization as well as the presence of an aromatic backbone, which could lead to non-covalent interactions with different nanostructures or aromatic molecules. In this work, a protocol based on ONIOM (QM/QM) calculations to investigate the structural features (binding energies, intermolecular interactions) of flavonols interacting with the surface of several carbon nanostructures (such as graphene, fullerene C60 and carbon nanotubes) is developed. The confinement of flavonols inside carbon nanotubes has also been studied. Three flavonols, galangin, quercetin and myricetin, as well as pristine flavone were selected. Special attention has also been paid to the changes in UV/Vis features of flavonols due to the interaction with carbon nanostructures. Our results point out that π-stacking interactions are the driving force for the adsorption onto carbon nanostructures as well as for the confinement inside carbon nanotubes. Likewise, UV/Vis features of flavonols could be fine-tuned through the interaction with suitable carbon nanostructures. PMID:26800281

  11. Grain Spectroscopy

    NASA Technical Reports Server (NTRS)

    Allamandola, L. J.

    1992-01-01

    Our fundamental knowledge of interstellar grain composition has grown substantially during the past two decades thanks to significant advances in two areas: astronomical infrared spectroscopy and laboratory astrophysics. The opening of the mid-infrared, the spectral range from 4000-400 cm(sup -1) (2.5-25 microns), to spectroscopic study has been critical to this progress because spectroscopy in this region reveals more about a materials molecular composition and structure than any other physical property. Infrared spectra which are diagnostic of interstellar grain composition fall into two categories: absorption spectra of the dense and diffuse interstellar media, and emission spectra from UV-Vis rich dusty regions. The former will be presented in some detail, with the latter only very briefly mentioned. This paper summarized what we have learned from these spectra and presents 'doorway' references into the literature. Detailed reviews of many aspects of interstellar dust are given.

  12. A unique quantitative method of acid value of edible oils and studying the impact of heating on edible oils by UV-Vis spectrometry.

    PubMed

    Zhang, Wenle; Li, Na; Feng, Yuyan; Su, Shujun; Li, Tao; Liang, Bing

    2015-10-15

    UV-Vis spectroscopy coupled with chemometrics was used effectively to study the impact of heating on edible oils (corn oil, sunflower oil, rapeseed oil, peanut oil, soybean oil and sesame oil) and determine their acid value. Analysis of their first derivative spectra showed that the peak at 370 nm was a common indicator of the heated oils. Partial least squares regression (PLS) and principle component regression (PCR) were applied to building individual quantitative models of acid value for each kind of oil, respectively. The PLS models had a better performance than PCR models, with determination coefficients (R(2)) of 0.9904-0.9977 and root mean square errors (RMSE) of 0.0230-0.0794 for the prediction sets of each kind of oil, respectively. An integrate quantitative model built by support vector regression for all the six kinds of oils was also developed and gave a satisfactory prediction with a R(2) of 0.9932 and a RMSE of 0.0656. PMID:25952875

  13. Evaluation and quantitative analysis of different growth periods of herb-arbor intercropping systems using HPLC and UV-vis methods coupled with chemometrics.

    PubMed

    Chu, Bo-Wen; Zhang, Ji; Li, Zhi-Min; Zhao, Yan-Li; Zuo, Zhi-Tian; Wang, Yuan-Zhong; Li, Wan-Yi

    2016-10-01

    As a result of the pressure from population explosion, agricultural land resources require further protecting and rationally utilizing. Intercropping technique has been widely applied for agricultural production to save cultivated area, improve crop quality, and promote agriculture economy. In this study, we employed high-performance liquid chromatography (HPLC) and ultraviolet-visible spectroscopy (UV-vis) combined with chemometrics for determination and qualitative evaluation of several kinds of intercropping system with Gentiana rigescens Franch. ex Hemsl. (GR), which is used as an hepatic protector in local communities in China. Results revealed that GR in a Camellia sinensis intercropping system contained most gentiopicroside, sweroside, and total active constituents (six chemical indicators), whose content reached 91.09 ± 3.54, 1.03 ± 0.06, and 104.05 ± 6.48 mg g(-1), respectively. The two applied quantitative and qualitative methods reciprocally verified that GR with 2 years of growth period performed better in terms of quality than 1 year, collectively. PMID:27193013

  14. Characterization of phenolics by LC-UV/vis, LC-MS/MS and sugars by GC in Melicoccus bijugatus Jacq. ‘Montgomery’ fruits

    PubMed Central

    Bystrom, Laura M.; Lewis, Betty A.; Brown, Dan L.; Rodriguez, Eloy; Obendorf, Ralph L.

    2008-01-01

    Fruits of the native South American tree Melicoccus bijugatus Jacq. (Sapindaceae) are consumed for both dietary and medicinal purposes, but limited information is available about the phytochemistry and health value of M. bijugatus fruits. Fruit tissues of the Florida Montgomery cultivar were assessed for sugars, using gas chromatography, and for total phenolics, using UV spectroscopy. Reverse phase high performance liquid chromatography (HPLC) fingerprints of crude methanolic pulp, embryo and seed coat extracts were obtained at 280 nm. Phenolics were characterised by both HPLC UV/vis analysis and HPLC electrospray ionization tandem mass spectrometry. Major sugars detected in the pulp and embryo extracts were sucrose, followed by glucose and fructose. The glucose:fructose ratio was 1:1 in the pulp and 0.1:1 in the embryo. Total phenolic concentrations of the fruit tissues were in the order: seed coat > embryo > pulp. Phenolic acids were identified mostly in pulp tissues. Phenolic acids, flavonoids, procyanidins and catechins were identified in embryo tissues, and higher molecular weight procyanidins were identified in seed coat tissues. This study provides new information about the phytochemistry and the potential health value of the Montgomery cultivar M. bijugatus fruit tissues. PMID:21709744

  15. Mechanistic investigation of cyclohexane oxidation by a non-heme iron complex: evidence of product inhibition by UV/vis stopped-flow studies.

    PubMed

    Gregor, Lauren C; Rowe, Gerard T; Rybak-Akimova, Elena; Caradonna, John P

    2012-01-21

    We report herein studies examining a binuclear non-heme iron model complex that is capable of catalytically oxidizing cyclohexane to cyclohexanol in excess of 200 turnovers, relative to the iron complex, and cyclohexanone (5 turnovers) via heterolytic cleavage of the mechanistic probe peroxide MPPH. Low-temperature stopped-flow electronic spectroscopy was utilized to investigate the mechanism of the reaction of this diiron(II) compound, Fe(2)(H(2)Hbamb)(2)(N-MeIm)(2), (H(2)Hbamb = 2,3-bis(2-hydroxybenzamido)dimethylbutane) (1) with MPPH. In the absence of substrates, the reaction proceeds in three consecutive steps starting with oxygen atom transfer to the diferrous complex to generate a putative [Fe(IV)=O species], thought to be the oxidant in the catalytic cycle. Over time, the rate of catalysis is observed to decrease without consumption of all available peroxide. By utilizing low-temperature stopped-flow UV/vis kinetic studies, the diferrous complex, 1, is shown to undergo product inhibition arising from the interaction of either cyclohexanol or MPP-OL product species to the diiron center, therefore precluding further reaction with MPPH. PMID:22109726

  16. A new method for the quantification of monosaccharides, uronic acids and oligosaccharides in partially hydrolyzed xylans by HPAEC-UV/VIS.

    PubMed

    Lorenz, Dominic; Erasmy, Nicole; Akil, Youssef; Saake, Bodo

    2016-04-20

    A new method for the chemical characterization of xylans is presented, to overcome the difficulties in quantification of 4-O-methyl-α-D-glucuronic acid (meGlcA). In this regard, the hydrolysis behavior of xylans from beech and birch wood was investigated to obtain the optimum conditions for hydrolysis, using sulfuric acid. Due to varying linkage strengths and degradation, no general method for complete hydrolysis can be designed. Therefore, partial hydrolysis was applied, yielding monosaccharides and small meGlcA containing oligosaccharides. For a new method by HPAEC-UV/VIS, these samples were reductively aminated by 2-aminobenzoic acid. By quantification of monosaccharides and oligosaccharides, as well as comparison with borate-HPAEC and (13)C NMR-spectroscopy, we revealed that the concentrations meGlcA are significantly underestimated compared to conventional methods. The detected concentrations are 85.4% (beech) and 76.3% (birch) higher with the new procedure. Furthermore, the quantified concentrations of xylose were 9.3% (beech) and 6.5% (birch) higher by considering the unhydrolyzed oligosaccharides as well. PMID:26876842

  17. Incorporation of Mn into the vacant T-atom sites of a BEA zeolite as isolated, mononuclear Mn: FTIR, XPS, EPR and DR UV-Vis studies.

    PubMed

    Baran, R; Valentin, L; Dzwigaj, S

    2016-04-28

    A MnSiBEA zeolite has been prepared via a two-step postsynthesis procedure which consisted, in the first step, of the treatment of a tetraethylammonium BEA zeolite with nitric acid for the formation of vacant T-atom sites and then, in the second step, of the incorporation of Mn ions into the framework, resulting in a SiBEA zeolite, through their reaction with the silanol group of the vacant T-atom sites. The incorporation of Mn ions into the framework of the SiBEA zeolite has been evidenced using XRD. The formation of isolated mononuclear Mn(ii) and Mn(iii) in a MnSiBEA zeolite has been shown using FTIR, diffuse reflectance UV-Vis, EPR and XPS. The acidic properties of the mononuclear manganese species have been investigated via FTIR spectroscopy using pyridine as the probe molecule. The changes in the oxidation state of the Mn species under various treatments have been proven using EPR. PMID:27067795

  18. UV-cured polymeric films containing ZnO and silver nanoparticles with UV-vis light-assisted photocatalytic activity

    NASA Astrophysics Data System (ADS)

    Podasca, Viorica E.; Buruiana, Tinca; Buruiana, Emil C.

    2016-07-01

    Hybrid polymer composites incorporating preformed ZnO alone or its mixture with Ag nanoparticles created during UV irradiation of some urethane acrylic monomers including trietoxysilylpropyl carbamoyloxyethyl methacrylate were synthesized and characterized by spectroscopic (1H (13C) NMR, FTIR, UV-vis, fluorescence, X-ray diffraction) and microscopic (AFM, ESEM/EDX, TEM) techniques. The results confirmed that the double bond conversion measured through FTIR spectroscopy varied in the range of 57-90% (after 60 s of irradiation), exhibiting formulation composition dependence. In the crosslinked polymer networks the existence of individual nanoparticles with primarily spherical shape and sizes between 5 and 15 nm for ZnO, and around 3 nm for in situ photogenerated silver nanoparticles was evidenced. Additionally, the photocatalytic effect of the photopolymerized hybrid films was investigated by determining the decomposition rate of the methylene blue (MB) in ethanol (over 90%) under UV (2.7 × 10-2 s-1) and visible irradiation (2.9 × 10-2 min-1). It was found that the composite films containing a higher amount of ZnO-Ag nanoparticles placed in water induced the photodecomposition of MB (∼87% after 100 min of visible irradiation; k = 2.1 × 10-2 min-1). The good efficiency of the NPs from these polymer films make them attractive for applications in photocatalysis of organic dye molecules.

  19. TiO2 Nanotubes/MWCNTs Nanocomposite Photocatalysts: Synthesis, Characterization and Photocatalytic Hydrogen Evolution Under UV-Vis Light Illumination

    SciTech Connect

    Li, Hao-Peng; Zhang, Xiao-Yan; Cui, Xiao-Li; Lin, Yuehe

    2012-03-01

    Nanocomposite of TiO2 nanotubes (TiO2NTs) and multiwalled carbon nanotubes (MWCNTs) has been synthesized by a hydrothermal method and firstly used in photocatalytic hydrogen production. The obtained TiO2 NTs/MWCNTs composites were characterized by X-ray diffraction, transmission electron microscopy, Raman spectrum and ultraviolet-visible diffuse reflectance spectroscopy. The experimental results revealed that the MWCNTs were decorated with well dispersed anatase TiO2 nanotubes with a diameter of 8-15 nm. A slight blue shift and weak symmetry was observed for the strongest Raman peak which resulted from strain gradients originating from interface integration between TiO2 nanotubes and MWCNTs. The photocatalytic activity of the as-prepared samples was evaluated by hydrogen evolution from water splitting using Na2S and Na2SO3 as sacrificial reagents under UV-vis light irradiation. Enhanced photocatalytic activity compared with P25 has been observed for the resulted samples. The nanocomposite with optimized MWCNTs content of 1% displayed a hydrogen production rate of 161 u mol/h/g. Good photocatalytic stability of the as-synthesized samples was observed as well.

  20. Copper(II) and nickel(II) complexes of tetradentate Schiff base ligand: UV-Vis and FT-IR spectra and DFT calculation of electronic, vibrational and nonlinear optical properties

    NASA Astrophysics Data System (ADS)

    Zarei, Seyed Amir; Khaledian, Donya; Akhtari, Keivan; Hassanzadeh, Keyumars

    2015-11-01

    The experimental fourier transform infrared (FT-IR) and ultraviolet-visible (UV-Vis) spectra of copper(II) and nickel(II) complexes of the deprotonated tetradentate Schiff base ligand N,N‧-bis(2-hydroxybenzylidene)-2,2-dimethyl-1,3-propanediamine (H2L) are compared with their corresponding theoretical ones. The applied theoretical method is based on the density functional theory and time-dependent density functional theory at the UPBE0/PBE0 levels using Def2-TZVP basis set. The computational optimised geometric parameters of the complexes are in good agreement with their corresponding experimental data. The FT-IR and UV-Vis spectra of the complexes were reproduced on the basis of their optimised structures. The vibrational assignments of some fundamental modes of the complexes are performed. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies are calculated. The analyses of the calculated electronic absorption spectra of the complexes are carried out to elucidate the electronic transitions assignments and their characters. Second-order nonlinear optical property of the complexes is evaluated by the above-mentioned theoretical method that implies much greater values for the complexes in comparison with the corresponding value of urea.

  1. 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

  2. Syntheses, electronic structures, and EPR/UV-vis-NIR spectroelectrochemistry of nickel(II), copper(II), and zinc(II) complexes with a tetradentate ligand based on S-methylisothiosemicarbazide.

    PubMed

    Arion, Vladimir B; Rapta, Peter; Telser, Joshua; Shova, Sergiu S; Breza, Martin; Luspai, Karol; Kozisek, Jozef

    2011-04-01

    Template condensation of 3,5-di-tert-butyl-2-hydroxybenzaldehyde S-methylisothiosemicarbazone with pentane-2,4-dione and triethyl orthoformate at elevated temperatures resulted in metal complexes of the type M(II)L, where M = Ni and Cu and H(2)L = a novel tetradentate ligand. These complexes are relevant to the active site of the copper enzymes galactose oxidase and glyoxal oxidase. Demetalation of Ni(II)L with gaseous hydrogen chloride in chloroform afforded the metal-free ligand H(2)L. Then by the reaction of H(2)L with Zn(CH(3)COO)(2)·2H(2)O in a 1:1 molar ratio in 1:2 chloroform/methanol, the complex Zn(II)L(CH(3)OH) was prepared. The three metal complexes and the prepared ligand were characterized by spectroscopic methods (IR, UV-vis, and NMR spectroscopy), X-ray crystallography, and DFT calculations. Electrochemically generated one-electron oxidized metal complexes [NiL](+), [CuL](+), and [ZnL(CH(3)OH)](+) and the metal-free ligand cation radical [H(2)L](+•) were studied by EPR/UV-vis-NIR and DFT calculations. These studies demonstrated the interaction between the metal ion and the phenoxyl radical. PMID:21361344

  3. Vibrational effects on UV/Vis laser-driven π-electron ring currents in aromatic ring molecules

    NASA Astrophysics Data System (ADS)

    Mineo, H.; Lin, S. H.; Fujimura, Y.

    2014-10-01

    We present the results of a theoretical study of vibrational effects on UV/Vis laser-driven π-electron ring currents in aromatic ring molecules. We consider vibrational effects on both coherent and non-coherent (single quantum state) ring currents. The coherent ring current originates from an excitation of a pair of quasi-degenerate electronic states by an ultrashort linearly polarized UV/Vis laser pulse, while the non-coherent ring current originates from by an excitation of a degenerated electronic state of an aromatic ring molecule with high symmetry by a circularly polarized electric field of a UV/Vis laser pulse. The magnitude of a generated ring current can be expressed as an average of those of the bond currents for both the coherent and non-coherent cases. We derive an analytical expression for the magnitude of the bond currents in the adiabatic approximation. Using the expression, we performed calculations of a non-coherent ring current generated in the optically allowed excited state (1E1U) of benzene and the time evolution of coherent ring current of (P)-2,2-biphenol. Vibrational effects on the non-coherent ring current of benzene were found to be negligibly small. We paid particular attention to the vibrational effects induced by the torsion mode on time evolution of the coherent ring current along the bond bridging between the two aromatic rings of (P)-2,2-biphenol. By comparing the time evolution of the coherent ring current with that in the frozen-nuclear approximation, we found that inclusion of the low-frequency torsion mode brings about modulations in the beating in the ring current. The modulations in the time evolution of the coherent ring current were brought about by contribution of several pairs of the coherently excited vibronic states. Coherent vibronic ring currents generated from pairs of the coherently excited vibronic states interfere each other. The existence of the pairs originates from relatively large potential displacement of the

  4. Formic acid enhanced effective degradation of methyl orange dye in aqueous solutions under UV-Vis irradiation.

    PubMed

    Wang, Jingjing; Bai, Renbi

    2016-09-15

    Developing efficient technologies to treat recalcitrant organic dye wastewater has long been of great research and practical interest. In this study, a small molecule, formic acid (FA), was applied as a process enhancer for the degradation of methyl orange (MO) dye as a model recalcitrant organic pollutant in aqueous solutions under the condition of UV-Vis light irradiation and air aeration at the ambient temperature of 25 °C. It was found that the decolouration of the dye solutions can be rapidly achieved, reducing the time, for example, from around 17.6 h without FA to mostly about less than 2 h with the presence of FA. The mineralization rate of MO dye reached as high as 81.8% in 1.5 h in the case of initial MO dye concentration at 25 mg L(-1), which is in contrast to nearly no mineralization of the MO dye for a similar system without the FA added. The study revealed that the generation of the H2O2 species in the system was enhanced and the produced OH radicals effectively contributed to the degradation of the MO dye. Process parameters such as the initial concentration of MO dye, FA dosage and solution pH were all found to have some effect on the degradation efficiency under the same condition of UV-Vis light irradiation and air aeration. The MO dye degradation performance was found to follow a first-order reaction rate to the MO dye concentration in most cases and there existed a positive correlation between the reaction rate constant and the initial FA concentration. Compared to the traditional H2O2/UV-Vis oxidation system, the use of FA as a process-enhancing agent can have the advantages of low cost, easy availability, and safe to use. The study hence demonstrates a promising approach to use a readily available small molecule of FA to enhance the degradation of recalcitrant organic pollutants, such as MO dye, especially for their pre-treatment. PMID:27258621

  5. Discrimination of Brazilian propolis according to the seasoning using chemometrics and machine learning based on UV-Vis scanning data.

    PubMed

    Tomazzoli, Maíra Maciel; Pai Neto, Remi Dal; Moresco, Rodolfo; Westphal, Larissa; Zeggio, Amélia Regina Somensi; Specht, Leandro; Costa, Christopher; Rocha, Miguel; Maraschin, Marcelo

    2015-01-01

    Propolis is a chemically complex biomass produced by honeybees (Apis mellifera) from plant resins added of salivary enzymes, beeswax, and pollen. The biological activities described for propolis were also identified for donor plant's resin, but a big challenge for the standardization of the chemical composition and biological effects of propolis remains on a better understanding of the influence of seasonality on the chemical constituents of that raw material. Since propolis quality depends, among other variables, on the local flora which is strongly influenced by (a)biotic factors over the seasons, to unravel the harvest season effect on the propolis' chemical profile is an issue of recognized importance. For that, fast, cheap, and robust analytical techniques seem to be the best choice for large scale quality control processes in the most demanding markets, e.g., human health applications. For that, UV-Visible (UV-Vis) scanning spectrophotometry of hydroalcoholic extracts (HE) of seventy-three propolis samples, collected over the seasons in 2014 (summer, spring, autumn, and winter) and 2015 (summer and autumn) in Southern Brazil was adopted. Further machine learning and chemometrics techniques were applied to the UV-Vis dataset aiming to gain insights as to the seasonality effect on the claimed chemical heterogeneity of propolis samples determined by changes in the flora of the geographic region under study. Descriptive and classification models were built following a chemometric approach, i.e. principal component analysis (PCA) and hierarchical clustering analysis (HCA) supported by scripts written in the R language. The UV-Vis profiles associated with chemometric analysis allowed identifying a typical pattern in propolis samples collected in the summer. Importantly, the discrimination based on PCA could be improved by using the dataset of the fingerprint region of phenolic compounds (λ = 280-400ηm), suggesting that besides the biological activities of those

  6. Photoacoustic spectroscopy of β-hematin

    NASA Astrophysics Data System (ADS)

    Samson, Edward B.; Goldschmidt, Benjamin S.; Whiteside, Paul J. D.; Sudduth, Amanda S. M.; Custer, John R.; Beerntsen, Brenda; Viator, John A.

    2012-06-01

    Malaria affects over 200 million individuals annually, resulting in 800 000 fatalities. Current tests use blood smears and can only detect the disease when 0.1-1% of blood cells are infected. We are investigating the use of photoacoustic flowmetry to sense as few as one infected cell among 10 million or more normal blood cells, thus diagnosing infection before patients become symptomatic. Photoacoustic flowmetry is similar to conventional flow cytometry, except that rare cells are targeted by nanosecond laser pulses to induce ultrasonic responses. This system has been used to detect single melanoma cells in 10 ml of blood. Our objective is to apply photoacoustic flowmetry to detection of the malaria pigment hemozoin, which is a byproduct of parasite-digested hemoglobin in the blood. However, hemozoin is difficult to purify in quantities greater than a milligram, so a synthetic analog, known as β-hematin was derived from porcine hemin. The specific purpose of this study is to establish the efficacy of using β-hematin, rather than hemozoin, for photoacoustic measurements. We characterized β-hematin using UV-vis spectroscopy, TEM, and FTIR, then tested the effects of laser irradiation on the synthetic product. We finally determined its absorption spectrum using photoacoustic excitation. UV-vis spectroscopy verified that β-hematin was distinctly different from its precursor. TEM analysis confirmed its previously established nanorod shape, and comparison of the FTIR results with published spectroscopy data showed that our product had the distinctive absorbance peaks at 1661 and 1206 cm-1. Also, our research indicated that prolonged irradiation dramatically alters the physical and optical properties of the β-hematin, resulting in increased absorption at shorter wavelengths. Nevertheless, the photoacoustic absorption spectrum mimicked that generated by UV-vis spectroscopy, which confirms the accuracy of the photoacoustic method and strongly suggests that

  7. Extending differential optical absorption spectroscopy for limb measurements in the UV

    NASA Astrophysics Data System (ADS)

    Puä·Ä«Te, J.; Kühl, S.; Deutschmann, T.; Platt, U.; Wagner, T.

    2010-05-01

    Methods of UV/VIS absorption spectroscopy to determine the constituents in the Earth's atmosphere from measurements of scattered light are often based on the Beer-Lambert law, like e.g. Differential Optical Absorption Spectroscopy (DOAS). While the Beer-Lambert law is strictly valid for a single light path only, the relation between the optical depth and the concentration of any absorber can be approximated as linear also for scattered light observations at a single wavelength if the absorption is weak. If the light path distribution is approximated not to vary with wavelength, also linearity between the optical depth and the product of the cross-section and the concentration of an absorber can be assumed. These assumptions are widely made for DOAS applications for scattered light observations. For medium and strong absorption of scattered light (e.g. along very long light-paths like in limb geometry) the relation between the optical depth and the concentration of an absorber is no longer linear. In addition, for broad wavelength intervals the differences in the travelled light-paths at different wavelengths become important, especially in the UV, where the probability for scattering increases strongly with decreasing wavelength. However, the DOAS method can be extended to cases with medium to strong absorptions and for broader wavelength intervals by the so called air mass factor modified (or extended) DOAS and the weighting function modified DOAS. These approaches take into account the wavelength dependency of the slant column densities (SCDs), but also require a priori knowledge for the air mass factor or the weighting function from radiative transfer modelling. We describe an approach that considers the fitting results obtained from DOAS, the SCDs, as a function of wavelength and vertical optical depth and expands this function into a Taylor series of both quantities. The Taylor coefficients are then applied as additional fitting parameters in the DOAS analysis

  8. Optical spectroscopy and energy-filtered transmission electron microscopy of surface plasmons in core-shell nanoparticles.

    SciTech Connect

    Eggeman, A. S.; Dobson, P. J.; Petford-Long, A. K.; Materials Science Division; Oxford Univ.

    2007-01-01

    Silica-silver core-shell nanoparticles were produced using colloidal chemistry methods. Surface plasmon resonances in the silver shells were investigated using optical absorption measurements in ultraviolet-to-visible (UV-vis) spectroscopy and the effect of shell thickness on the wavelength of the resonance was noted. Further studies of the resonances were performed using electron-energy-loss spectroscopy (EELS) and energy-filtered transmission electron microscope (EFTEM) imaging. The plasmon resonance was seen in an EELS spectrum at an energy corresponding to the wavelengths measured in an UV-vis spectrophotometer, and EFTEM images confirmed that the resonance was indeed localized at the surface of the silver shell. Further features were seen in the EELS spectrum and confirmed as bulk-plasmon features of silica and the carbon support film in the TEM specimen.

  9. Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations

    SciTech Connect

    Barton, Dennis; König, Carolin; Neugebauer, Johannes

    2014-10-28

    The vibrational coarse structure and the band shapes of electronic absorption spectra are often dominated by just a few molecular vibrations. By contrast, the simulation of the vibronic structure even in the simplest theoretical models usually requires the calculation of the entire set of normal modes of vibration. Here, we exploit the idea of the mode-tracking protocol [M. Reiher and J. Neugebauer, J. Chem. Phys. 118, 1634 (2003)] in order to directly target and selectively calculate those normal modes which have the largest effect on the vibronic band shape for a certain electronic excitation. This is achieved by defining a criterion for the importance of a normal mode to the vibrational progressions in the absorption band within the so-called “independent mode, displaced harmonic oscillator” (IMDHO) model. We use this approach for a vibronic-structure investigation for several small test molecules as well as for a comparison of the vibronic absorption spectra of a truncated chlorophyll a model and the full chlorophyll a molecule. We show that the method allows to go beyond the often-used strategy to simulate absorption spectra based on broadened vertical excitation peaks with just a minimum of computational effort, which in case of chlorophyll a corresponds to about 10% of the cost for a full simulation within the IMDHO approach.

  10. Library of UV-Vis-NIR reflectance spectra of modern organic dyes from historic pattern-card coloured papers

    NASA Astrophysics Data System (ADS)

    Montagner, Cristina; Bacci, Mauro; Bracci, Susanna; Freeman, Rachel; Picollo, Marcello

    2011-09-01

    An accurate characterisation of the organic dyes used in artworks, especially those made of paper, is an important factor in designing safe conservation treatments. In the case of synthetic organic dyes used in modern works of art, for example, one frequently encountered difficulty is that some of these dyes are not still commercially available. Recognizing this problem, the authors of this paper present the results of an analysis of UV-Vis-NIR fibre optic reflectance spectra of 82 samples of dyed paper prepared with 41 dyes. The samples come from a historic book, The Dyeing of Paper in the Pulp, which was published by Interessen-Gemeinschaft (I.G.) Farbenindustrie in 1925. The dyes used in the paper pulp belong to the azo compounds, acridine, anthraquinone, azine, diphenylmethane, indigoid, methine, nitro, quinoline, thiazine, triphenylmethane, sulphur and xanthene classes.

  11. Library of UV-Vis-NIR reflectance spectra of modern organic dyes from historic pattern-card coloured papers.

    PubMed

    Montagner, Cristina; Bacci, Mauro; Bracci, Susanna; Freeman, Rachel; Picollo, Marcello

    2011-09-01

    An accurate characterisation of the organic dyes used in artworks, especially those made of paper, is an important factor in designing safe conservation treatments. In the case of synthetic organic dyes used in modern works of art, for example, one frequently encountered difficulty is that some of these dyes are not still commercially available. Recognizing this problem, the authors of this paper present the results of an analysis of UV-Vis-NIR fibre optic reflectance spectra of 82 samples of dyed paper prepared with 41 dyes. The samples come from a historic book, The Dyeing of Paper in the Pulp, which was published by Interessen-Gemeinschaft (I.G.) Farbenindustrie in 1925. The dyes used in the paper pulp belong to the azo compounds, acridine, anthraquinone, azine, diphenylmethane, indigoid, methine, nitro, quinoline, thiazine, triphenylmethane, sulphur and xanthene classes. PMID:21715217

  12. Density functional theory, restricted Hartree - Fock simulations and FTIR, FT-Raman and UV-Vis spectroscopic studies on lamotrigine

    NASA Astrophysics Data System (ADS)

    Ramya, T.; Gunasekaran, S.; Ramkumaar, G. R.

    2013-10-01

    The Fourier Transform Infrared (FTIR) and FT Raman spectra of lamotrigine have been recorded in the region 4000-450 cm-1 and 4000-50 cm-1, respectively. The title compound is used as Antiepileptic drug. The optimized geometry, frequency, and intensities of the vibrational bands of the lamotrigine were obtained by Density Functional Theory (DFT) using B3LYP/631G** basis set and ab initio method at the restricted Hartree Fock/6-31** level. The harmonic vibrational frequencies, Natural population analysis, HOMO-LUMO energy gap, infra red intensities and Raman scattering activities, force constant were calculated by DFT and RHF methods. The quality of lamotrigine under different storage containers were analyzed using UV-Vis spectral technique.

  13. Alkali metal salts of rutin - Synthesis, spectroscopic (FT-IR, FT-Raman, UV-VIS), antioxidant and antimicrobial studies.

    PubMed

    Samsonowicz, M; Kamińska, I; Kalinowska, M; Lewandowski, W

    2015-12-01

    In this work several metal salts of rutin with lithium, sodium, potassium, rubidium and cesium were synthesized. Their molecular structures were discussed on the basis of spectroscopic (FT-IR, FT-Raman, UV-VIS) studies. Optimized geometrical structure of rutin was calculated by B3LYP/6-311++G(∗∗) method and sodium salt of rutin were calculated by B3LYP/LanL2DZ method. Metal chelation change the biological properties of ligand therefore the antioxidant (FRAP and DPPH) and antimicrobial activities (toward Escherichia coli, Staphylococcus aureus, Enterococcus faecium, Proteus vulgaris, Pseudomonas aeruginosa, Klebsiella pneumonia, Candida albicans and Saccharomyces cerevisiae) of alkali metal salts were evaluated and compared with the biological properties of rutin. PMID:26184478

  14. Molecular structure, spectroscopic properties (FT-IR, Micro-Raman, and UV-vis), and DFT calculations of minaprine

    NASA Astrophysics Data System (ADS)

    Gökce, H.; Bahçeli, S.

    2014-07-01

    Molecular geometry, experimental vibrational wavenumbers, electronic properties, and quantum chemical calculations of minaprine (C17H22N4O · 2HCl), (with synonym, dihydrochloride salt of N-(4-methyl-6-phenyl-3-pyridazinyl)-4-morpholineethamine) which is widely used as a psychotropic drug at medicinal treatment, in the ground state by using density functional theory (DFT/B3LYP) method with 6-31++G(d,p) basis set have been presented for the first time. The comparison of the observed fundamental vibrational frequencies were in a very good agreement with the experimental data. Furthermore, UV-vis TD-DFT calculations, the highest occupied molecular orbitals (HOMO-1, HOMO), lowest unoccupied molecular orbitals (LUMO, LUMO + 1), molecular electrostatic potential (MEP) surface, atomic charges and thermodynamic properties of minaprine molecule have been theoretically calculated and simulated at the mentioned level.

  15. UV-vis spectra as an alternative to the Lowry method for quantify hair damage induced by surfactants.

    PubMed

    Pires-Oliveira, Rafael; Joekes, Inés

    2014-11-01

    It is well known that long term use of shampoo causes damage to human hair. Although the Lowry method has been widely used to quantify hair damage, it is unsuitable to determine this in the presence of some surfactants and there is no other method proposed in literature. In this work, a different method is used to investigate and compare the hair damage induced by four types of surfactants (including three commercial-grade surfactants) and water. Hair samples were immersed in aqueous solution of surfactants under conditions that resemble a shower (38 °C, constant shaking). These solutions become colored with time of contact with hair and its UV-vis spectra were recorded. For comparison, the amount of extracted proteins from hair by sodium dodecyl sulfate (SDS) and by water were estimated by the Lowry method. Additionally, non-pigmented vs. pigmented hair and also sepia melanin were used to understand the washing solution color and their spectra. The results presented herein show that hair degradation is mostly caused by the extraction of proteins, cuticle fragments and melanin granules from hair fiber. It was found that the intensity of solution color varies with the charge density of the surfactants. Furthermore, the intensity of solution color can be correlated to the amount of proteins quantified by the Lowry method as well as to the degree of hair damage. UV-vis spectrum of hair washing solutions is a simple and straightforward method to quantify and compare hair damages induced by different commercial surfactants. PMID:25277290

  16. Copper doped TiO2 nanoparticles characterized by X-ray absorption spectroscopy, total scattering, and powder diffraction – a benchmark structure–property study

    SciTech Connect

    Lock, Nina; Jensen, Ellen M. L.; Mi, Jianli; Mamakhel, Aref; Norén, Katarina; Qingbo, Meng; Iversen, Bo B.

    2013-01-01

    Metal functionalized nanoparticles potentially have improved properties e.g. in catalytic applications, but their precise structures are often very challenging to determine. Here we report a structural benchmark study based on tetragonal anatase TiO2 nanoparticles containing 0–2 wt% copper. The particles were synthesized by continuous flow synthesis under supercritical water–isopropanol conditions. Size determination using synchrotron PXRD, TEM, and X-ray total scattering reveals 5–7 nm monodisperse particles. The precise dopant structure and thermal stability of the highly crystalline powders were characterized by X-ray absorption spectroscopy and multi-temperature synchrotron PXRD (300–1000 K). The combined evidence reveals that copper is present as a dopant on the particle surfaces, most likely in an amorphous oxide or hydroxide shell. UV-VIS spectroscopy shows that copper presence at concentrations higher than 0.3 wt% lowers the band gap energy. The particles are unaffected by heating to 600 K, while growth and partial transformation to rutile TiO2 occur at higher temperatures. Anisotropic unit cell behavior of anatase is observed as a consequence of the particle growth (a decreases and c increases).

  17. HF-EPR, Raman, UV/VIS Light Spectroscopic, and DFT Studies of the Ribonucleotide Reductase R2 Tyrosyl Radical from Epstein-Barr Virus

    PubMed Central

    Tomter, Ane B.; Zoppellaro, Giorgio; Schmitzberger, Florian; Andersen, Niels H.; Barra, Anne-Laure; Engman, Henrik; Nordlund, Pär; Andersson, K. Kristoffer

    2011-01-01

    Epstein-Barr virus (EBV) belongs to the gamma subfamily of herpes viruses, among the most common pathogenic viruses in humans worldwide. The viral ribonucleotide reductase small subunit (RNR R2) is involved in the biosynthesis of nucleotides, the DNA precursors necessary for viral replication, and is an important drug target for EBV. RNR R2 generates a stable tyrosyl radical required for enzymatic turnover. Here, the electronic and magnetic properties of the tyrosyl radical in EBV R2 have been determined by X-band and high-field/high-frequency electron paramagnetic resonance (EPR) spectroscopy recorded at cryogenic temperatures. The radical exhibits an unusually low g1-tensor component at 2.0080, indicative of a positive charge in the vicinity of the radical. Consistent with these EPR results a relatively high C-O stretching frequency associated with the phenoxyl radical (at 1508 cm−1) is observed with resonance Raman spectroscopy. In contrast to mouse R2, EBV R2 does not show a deuterium shift in the resonance Raman spectra. Thus, the presence of a water molecule as a hydrogen bond donor moiety could not be identified unequivocally. Theoretical simulations showed that a water molecule placed at a distance of 2.6 Å from the tyrosyl-oxygen does not result in a detectable deuterium shift in the calculated Raman spectra. UV/VIS light spectroscopic studies with metal chelators and tyrosyl radical scavengers are consistent with a more accessible dimetal binding/radical site and a lower affinity for Fe2+ in EBV R2 than in Escherichia coli R2. Comparison with previous studies of RNR R2s from mouse, bacteria, and herpes viruses, demonstrates that finely tuned electronic properties of the radical exist within the same RNR R2 Ia class. PMID:21980375

  18. On-line monitoring for control of a pilot-scale sequencing batch reactor using a submersible UV/VIS spectrometer.

    PubMed

    Langergraber, G; Gupta, J K; Pressl, A; Hofstaedter, F; Lettl, W; Weingartner, A; Fleischmann, N

    2004-01-01

    A submersible UV/VIS spectrometer was used to monitor a pilot-scale sequencing batch reactor (SBR). The instrument utilises the whole UV/VIS range between 200 and 750 nm. With just one single instrument nitrate, organic matter and suspended solids can be measured simultaneously. The spectrometer is installed directly in the reactor, measures in real-time, and is equipped with an auto-cleaning system using pressured air. The paper shows the calibration results for measurements in the SBR tank, time series for typical SBR cycles, and proposes possible ways for optimisation of the operation by using these measurements. PMID:15656298

  19. Characterization and Processing of Organic Nonlinear Optical Materials using Ellipsometric, Waveguiding, and Absorption Spectroscopy Techniques

    NASA Astrophysics Data System (ADS)

    Olbricht, Benjamin C.

    The first focus of this work is to describe methods for characterizing organic electro-optic materials. Teng-Man Ellipsometry and Attenuated Total Internal Reflection are reviewed. Experimental techniques for these instruments are described and the calculation of an electro-optic activity is derived. The two techniques are compared; it has been found that in Situ Teng-Man ellipsometry is useful to determine poling conditions but not for reliably evaluating electro-optic activity. Attenuated Total Internal Reflection is found to provide very reliable and precise measurements of electro-optic activity and linear optical constants. As a reference, many materials systems have been evaluated and their electro-optic activities are recorded herein. Methods for fabricating devices for test by Teng-Man ellipsometry and Attenuated Total Internal Reflection are presented. A process for inducing Pockel's response via contact-geometry electric field poling is also described, along with modifications to the simple slab dielectric device to enhance the efficacy of poling. An additional method for enhancing the efficiency of poling is presented. This technique relies on the photoisomerization of azobenzene dyes under 532nm radiation to reduce the dimensionality accessible to chromophores doped into the azobenzene matrix. This effect is known as "Laser Assisted Poling" and is shown to increase poling efficiency by more than two fold. The second purpose of this work is to present an experimental technique to measure the order parameter = 3cos 2q -12 . This method is known as Variable-Angle Polarization-Referenced Absorption Spectroscopy (VAPRAS). The experimental apparatus used for VAPRAS introduces small alterations to a UV/Vis Spectrophotometer and an order parameter is derived by exclusively using classical models for transmittance. VAPRAS provides an effective refractive index for the electro-optic material film which is used to calculate the order of absorbers in the film

  20. A new approach for retrieving the UV-vis optical properties of ambient aerosols

    NASA Astrophysics Data System (ADS)

    Bluvshtein, Nir; Flores, J. Michel; Segev, Lior; Rudich, Yinon

    2016-08-01

    Atmospheric aerosols play an important part in the Earth's energy budget by scattering and absorbing incoming solar and outgoing terrestrial radiation. To quantify the effective radiative forcing due to aerosol-radiation interactions, researchers must obtain a detailed understanding of the spectrally dependent intensive and extensive optical properties of different aerosol types. Our new approach retrieves the optical coefficients and the single-scattering albedo of the total aerosol population over 300 to 650 nm wavelength, using extinction measurements from a broadband cavity-enhanced spectrometer at 315 to 345 nm and 390 to 420 nm, extinction and absorption measurements at 404 nm from a photoacoustic cell coupled to a cavity ring-down spectrometer, and scattering measurements from a three-wavelength integrating nephelometer. By combining these measurements with aerosol size distribution data, we retrieved the time- and wavelength-dependent effective complex refractive index of the aerosols. Retrieval simulations and laboratory measurements of brown carbon proxies showed low absolute errors and good agreement with expected and reported values. Finally, we implemented this new broadband method to achieve continuous spectral- and time-dependent monitoring of ambient aerosol population, including, for the first time, extinction measurements using cavity-enhanced spectrometry in the 315 to 345 nm UV range, in which significant light absorption may occur.

  1. Nickel speciation in multi-oxydes components silicate glasses: new UV-VIS-NIR spectroscopic results and geochemical implications

    NASA Astrophysics Data System (ADS)

    Antoine, Bénard; Laurence, Galoisy; Georges, Calas

    2010-05-01

    Silicate glasses are usually considered as good analogues for natural melts and thus frequently synthesized to study their structural properties. The optical spectra of Nickel are well constrained in crystal phases [1]. Only recent studies permit real advances of Ni speciation in glasses [2, 3]. In alkali and alkaline-earth silicate glasses, Ni2+is always found as predominantly [5]Ni2+ with some minor [4]Ni2+, whereas in borosilicate and borate glasses with the same network modifying cations, Nickel could be observed as [4]Ni2+, [5]Ni2+ and/or [6]Ni2+, depending on the glass composition and especially on the proportion and nature of alkali/ alkaline-earth cations. The short-range structure of a new large compositional range of Ni-doped (1000 ppm) multi-oxides silicate glasses has been investigated by UV-VIS-NIR spectroscopy. The glasses were synthesized to study the separate and combined influences of alkali (K, Na), alkaline-earth elements (Ca, Mg) and Al on Ni speciation. First, our spectral results on non-magnesian system confirm a high [4]Ni2+ content in silico-potassic (11.5 to 28.7 wt.% K2O) glasses compared to the predominance of [5]Ni2+ (± [4]Ni2+) in purely silico-sodic glasses (15 to 27.5 wt.% Na2O) and a mixing of variable proportions of [4]Ni2+ and [5]Ni2+ in mixed chemical compositions (Si-K-Ca and Si-Na-Ca with each element varying independently from ~10 to ~25 wt.%). Mixed Si-K-Ca glasses (fixed ~10 wt.% K2O and 9.1 to 26.4 wt.% CaO) show significant [5]Ni2+ spectral band appearance with the increase of Ca concentration. At constant Ca (~10 wt.% CaO) and variable K (14.3 to 29.7 wt.% K2O), [4]Ni2+ spectral band intensities remain predominant. Na rich silicate glasses always favor [5]Ni2+while, for high K concentration, Ni2+ is mainly found as [4]Ni2+. This behaviour of Ni2+ as a function of glass composition is coherent with [4]Ni2+ being predominant in presence of large charge compensating, low field strength cations such as K. In that case, Ni2

  2. FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures)

    NASA Astrophysics Data System (ADS)

    Sas, E. B.; Kose, E.; Kurt, M.; Karabacak, M.

    2015-02-01

    In this study, the Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of 5-bromo-2-ethoxyphenylboronic acid (5Br2EPBA) are recorded in the solid phase in the region 4000-400 cm-1 and 3500-10 cm-1, respectively. The 1H, 13C and DEPT nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The UV-Vis absorption spectrum of 5Br2EPBA is saved in the range of 200-400 nm in ethanol and water. The following theoretical calculations for monomeric and dimeric structures are supported by experimental results. The molecular geometry and vibrational frequencies in the ground state are calculated by using DFT methods with 6-31G(d,p) and 6-311G(d,p) basis sets. There are four conformers for the present molecule. The computational results diagnose the most stable conformer of 5Br2EPBA as Trans-Cis (TC) form. The complete assignments are performed on the basis of the total energy distribution (TED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method in parallel quantum solutions (PQS) program. The 1H and 13C NMR chemical shifts of 5Br2EPBA molecule are calculated by using the Gauge Invariant Atomic Orbital (GIAO) method in DMSO and gas phase for monomer and dimer structures of the most stable conformer. Moreover, electronic properties, such as the HOMO and LUMO energies (by TD-DFT and CIS methods) and molecular electrostatic potential surface (MEPs) are investigated. Stability of the molecule arising from hyper-conjugative interactions, charge delocalization is analyzed using natural bond orbital (NBO) analysis. Nonlinear optical (NLO) properties and thermodynamic features are presented. All calculated results are compared with the experimental data of the title molecule. The correlation of theoretical and experimental results provides a detailed description of the structural and physicochemical properties of the title molecule.

  3. FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures).

    PubMed

    Sas, E B; Kose, E; Kurt, M; Karabacak, M

    2015-02-25

    In this study, the Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of 5-bromo-2-ethoxyphenylboronic acid (5Br2EPBA) are recorded in the solid phase in the region 4000-400 cm(-1) and 3500-10 cm(-1), respectively. The (1)H, (13)C and DEPT nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The UV-Vis absorption spectrum of 5Br2EPBA is saved in the range of 200-400 nm in ethanol and water. The following theoretical calculations for monomeric and dimeric structures are supported by experimental results. The molecular geometry and vibrational frequencies in the ground state are calculated by using DFT methods with 6-31G(d,p) and 6-311G(d,p) basis sets. There are four conformers for the present molecule. The computational results diagnose the most stable conformer of 5Br2EPBA as Trans-Cis (TC) form. The complete assignments are performed on the basis of the total energy distribution (TED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method in parallel quantum solutions (PQS) program. The (1)H and (13)C NMR chemical shifts of 5Br2EPBA molecule are calculated by using the Gauge Invariant Atomic Orbital (GIAO) method in DMSO and gas phase for monomer and dimer structures of the most stable conformer. Moreover, electronic properties, such as the HOMO and LUMO energies (by TD-DFT and CIS methods) and molecular electrostatic potential surface (MEPs) are investigated. Stability of the molecule arising from hyper-conjugative interactions, charge delocalization is analyzed using natural bond orbital (NBO) analysis. Nonlinear optical (NLO) properties and thermodynamic features are presented. All calculated results are compared with the experimental data of the title molecule. The correlation of theoretical and experimental results provides a detailed description of the structural and physicochemical properties of the title molecule. PMID:25305625

  4. Spectroscopic (FT-IR and UV-Vis) and theoretical (HF and DFT) investigation of 2-Ethyl-N-[(5-nitrothiophene-2-yl)methylidene]aniline

    NASA Astrophysics Data System (ADS)

    Ceylan, Ümit; Tarı, Gonca Özdemir; Gökce, Halil; Ağar, Erbil

    2016-04-01

    Crystal structure of the title compound, 2-Ethyl-N-[(5-nitrothiophene-2-yl)methylidene]aniline, C13H12N2O2S, has been synthesized and characterized by FT-IR and UV-Vis spectrum. The compound crystallized in the monoclinic space group P 21/c with a = 11.3578 (4) Å, b = 7.4923 (2) Å, c = 14.9676 (6) Å and β = 99.589 (3)° and Z = 4 in the unit cell. The molecular geometry was also calculated using the Gaussian 03 software and structure was optimized using the HF and DFT/B3LYP methods with the 6-311++G(d,p) basis set in ground state. Using the TD-DFT method, the electronic absorption spectra of the title compound was computed in both the gas phase and ethanol solvent. The harmonic vibrational frequencies of the title compound were calculated using the same methods with the 6-311++G(d,p) basis set. The calculated results were compared with the experimental determination results of the compound. It was seen that the optimized structure was in excellent agreement with the X-ray crystal structure. The energetic behaviors of the title compound in solvent media were examined using the HF and DFT/B3LYP methods with the 6-311++G(d,p) basis set applying the polarizable continuum model (PCM). In addition, the molecular orbitals (FMOs) analysis, molecular electrostatic potential (MEP), nonlinear optical and thermodynamic properties of the title compound were performed using the same methods with the 6-311++G(d,p) basis set.

  5. Exploring the chemical bonding, infrared and UV-vis absorption spectra of OH radicals adsorption on the smallest fullerene.

    PubMed

    Li, Xiaojun; Ren, Hongjiang; Yang, Xiaohui; Song, Jing

    2015-06-01

    In the present work, the density-functional theory calculations were performed on C20 hydroxylated fullerene. B3LYP functionals with 6-31G(d,p) basis set were utilized to gain insight into the bonding characters and intramolecular interactions of hydroxyl groups adsorbed on the cage. Interestingly, we observed that the C20 cage has the bonding patterns with spherical orbitals configuration [1S(2)1P(6)1D(10)1F(2)], and the adsorbed hydroxyl groups significantly affect the chemical bonding of the cage surface. Analysis of vertical electron affinities and vertical ionization potentials indicates that the polyhydroxylated derivative with eight hydroxyl groups is more stable than others. The intramolecular interaction of these derivatives considered here reveals that the more the hydroxyl groups in derivatives, the stronger the interaction in stabilizing structures. On the basis of theoretical studies, the hydroxyl groups largely enhance the infrared intensities, especially for the polyhydroxylated derivatives. PMID:25766372

  6. The spectroscopic (FT-IR, UV-vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile.

    PubMed

    Demircioğlu, Zeynep; Kaştaş, Çiğdem Albayrak; Büyükgüngör, Orhan

    2015-03-15

    A new o-hydroxy Schiff base, (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile was isolated and investigated by experimental and theoretical methodologies. The solid state molecular structure was determined by X-ray diffraction method. The vibrational spectral analysis was carried out by using FT-IR spectroscopy in the range of 4000-400cm(-)(1). Theoretical calculations were performed by density functional theory (DFT) method using 6-31G(d,p) basis set. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The UV-vis spectrum of the compound was recorded in the region 200-800 nm in several solvents and electronic properties such as excitation energies, and wavelengths were calculated by TD-DFT/B3LYP method. The most prominent transitions were corresponds to π→π∗. Hybrid density functional theory (DFT) was used to investigate the enol-imine and keto-amine tautomers of titled compound. The titled compound showed the preference of enol form, as supported by X-ray and spectroscopic analysis results. The geometric and molecular properties were compaired for both enol-imine and keto-amine forms. Additionally, geometry optimizations in solvent media were performed with the same level of theory by the integral equation formalism polarizable continuum (IEF-PCM). Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed using natural bond orbital (NBO) analysis. Mulliken population method and natural population analysis (NPA) have been studied. Also, condensed Fukui function and relative nucleophilicity indices calculated from charges obtained with orbital charge calculation methods (NPA). Molecular electrostatic potential (MEP) and non linear optical (NLO) properties are also examined. PMID:25579656

  7. The spectroscopic (FT-IR, UV-vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile

    NASA Astrophysics Data System (ADS)

    Demircioğlu, Zeynep; Albayrak Kaştaş, Çiğdem; Büyükgüngör, Orhan

    2015-03-01

    A new o-hydroxy Schiff base, (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile was isolated and investigated by experimental and theoretical methodologies. The solid state molecular structure was determined by X-ray diffraction method. The vibrational spectral analysis was carried out by using FT-IR spectroscopy in the range of 4000-400 cm-1. Theoretical calculations were performed by density functional theory (DFT) method using 6-31G(d,p) basis set. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The UV-vis spectrum of the compound was recorded in the region 200-800 nm in several solvents and electronic properties such as excitation energies, and wavelengths were calculated by TD-DFT/B3LYP method. The most prominent transitions were corresponds to π → π∗. Hybrid density functional theory (DFT) was used to investigate the enol-imine and keto-amine tautomers of titled compound. The titled compound showed the preference of enol form, as supported by X-ray and spectroscopic analysis results. The geometric and molecular properties were compaired for both enol-imine and keto-amine forms. Additionally, geometry optimizations in solvent media were performed with the same level of theory by the integral equation formalism polarizable continuum (IEF-PCM). Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed using natural bond orbital (NBO) analysis. Mulliken population method and natural population analysis (NPA) have been studied. Also, condensed Fukui function and relative nucleophilicity indices calculated from charges obtained with orbital charge calculation methods (NPA). Molecular electrostatic potential (MEP) and non linear optical (NLO) properties are also examined.

  8. ALTIUS: a spaceborne AOTF-based UV-VIS-NIR hyperspectral imager for atmospheric remote sensing

    NASA Astrophysics Data System (ADS)

    Dekemper, Emmanuel; Fussen, Didier; Van Opstal, Bert; Vanhamel, Jurgen; Pieroux, Didier; Vanhellemont, Filip; Mateshvili, Nina; Franssens, Ghislain; Voloshinov, Vitaly; Janssen, Christof; Elandaloussi, Hadj

    2014-10-01

    Since the recent losses of several atmospheric instruments with good vertical sampling capabilities (SAGE II, SAGE III, GOMOS, SCIAMACHY,. . . ), the scientific community is left with very few sounders delivering concentration pro les of key atmospheric species for understanding atmospheric processes and monitoring the radiative balance of the Earth. The situation is so critical that at the horizon 2020, less than five such instruments will be on duty (most probably only 2 or 3), whereas their number topped at more than 15 in the years 2000. In parallel, recent inter-comparison exercises among the climate chemistry models (CCM) and instrument datasets have shown large differences in vertical distribution of constituents (SPARC CCMVal and Data Initiative), stressing the need for more vertically-resolved and accurate data at all latitudes. In this frame, the Belgian Institute for Space Aeronomy (IASB-BIRA) proposed a gap-filler small mission called ALTIUS (Atmospheric Limb Tracker for the Investigation of the Upcoming Stratosphere), which is currently in preliminary design phase (phase B according to ESA standards). Taking advantage of the good performances of the PROBA platform (PRoject for On-Board Autonomy) in terms of pointing precision and accuracy, on-board processing ressources, and agility, the ALTIUS concept relies on a hyperspectral imager observing limb-scattered radiance and solar/stellar occultations every orbit. The objective is twofold: the imaging feature allows to better assess the tangent height of the sounded air masses (through easier star tracker information validation by scene details recognition), while its spectral capabilities will be good enough to exploit the characteristic signatures of many molecular absorption cross-sections (O3, NO2, CH4, H2O, aerosols,...). The payload will be divided in three independent optical channels, associated to separated spectral ranges (UV: 250- 450 nm, VIS: 440-800 nm, NIR: 900-1800 nm). This approach also

  9. Application of a UV-Vis submersible probe for capturing changes in DOC concentrations across a mire complex during the snowmelt and summer periods

    NASA Astrophysics Data System (ADS)

    Avagyan, Armine; Runkle, Benjamin; Kutzbach, Lars

    2013-04-01

    An accurate quantification of dissolved organic carbon (DOC) is crucial for understanding changes in water resources under the influence of climate, land use and urbanization. However, the conventionally used methods do not allow high frequency in situ analyses in remote or hostile environments (e.g., industrial wastewater or during environmental high-flow events, such as snowmelt or floods). In particular, missing measurements during the snowmelt period in landscapes of the boreal region can lead to significant miscalculations in regional carbon budgets. Therefore, the aim of the study was to test the performance of a portable, submersible UV-Vis spectrophotometer (spectro::lyser, s::can Messtechnik GmbH, Austria) during the snowmelt period in a boreal mire-forest catchment, and to provide a conceptual understanding of the spatial and temporal dynamics of DOC concentrations during and after snowmelt. During 2011, water samples were collected from the near-pristine Ust-Pojeg mire complex in northwestern Russia (61° 56'N, 50° 13'E). Sampling started during the spring snowmelt period and continued until late fall. The mire presented a mosaic of different landscape units. The mire consisted of minerogeous (fen), ombrogenous (bog), and transitional forest-mire (lagg) zones. Water samples were taken from the surface across the mire (22 points at 50-m intervals). DOC concentrations were analyzed directly at the study site using a portable, submersible UV-Vis spectrophotometer, which uses high-resolution absorbance measurements over the wavelength range 200-742.5 nm at 2.5-nm intervals as a proxy for DOC content. Because the DOC composition of fluids varies by site, a local calibration replaced the default settings of the spectro::lyser (Global Calibration) to enhance the accuracy of the measurements. To evaluate the local calibration and correct for drift, the same samples (n = 157) were additionally analyzed using the wet persulfate oxidation method (O

  10. Ten years of OMI observations: scientific highlights and impacts on the new generation of UV/VIS satellite instrumentation

    NASA Astrophysics Data System (ADS)

    Levelt, Pieternel; Veefkind, Pepijn; Bhartia, Pawan; Joiner, Joanna; Tamminen, Johanna; OMI Science Team

    2014-05-01

    On July 15, 2004 Ozone Monitoring Instrument (OMI) was successfully launched from the Vandenberg military air force basis in California, USA, on NASA's EOS-Aura spacecraft. OMI is the first of a new generation of UV/VIS nadir solar backscatter imaging spectrometers, which provides nearly global coverage in one day with an unprecedented spatial resolution of 13 x 24 km2. OMI measures solar irradiance and Earth radiances in the wavelength range of 270 to 500 nm with a spectral resolution of about 0.5 nm. OMI is designed and built by the Netherlands and Finland and is also a third party mission of ESA. The major step that was made in the OMI instrument compared to its predecessors is the use of 2-dimensional detector arrays (CCDs) in a highly innovative small optical design. These innovations enable the combination of a high spatial resolution and a good spectral resolution with daily global coverage. OMI measures a range of trace gases (O3, NO2, SO2, HCHO, BrO, OClO, H2O), clouds and aerosols. Albeit OMI is already 5 years over its design lifetime, the instrument is still fully operational. The successor of OMI is TROPOMI (TROPOspheric Monitoring Instrument) on the Copernicus Sentinel-5 precursor mission, planned for launch in 2015. OMI's unique capabilities rely in measuring tropospheric trace gases with a small footprint and daily global coverage. The unprecedented spatial resolution of the instrument revealed for the first time tropospheric pollution maps on a daily basis with urban scale resolution leading to improved air quality forecasts. The OMI measurements also improve our understanding of air quality and the interaction between air quality and climate change by combining measurements of air pollutants and aerosols. In recent years the data are also used for obtaining high-resolution global emission maps using inverse modelling or related techniques, challenging the bottom-up inventories based emission maps. In addition to scientific research, OMI also

  11. Representativeness errors in comparing chemistry transport and chemistry climate models with satellite UV/Vis tropospheric column retrievals

    NASA Astrophysics Data System (ADS)

    Boersma, K. F.; Vinken, G. C. M.; Eskes, H. J.

    2015-09-01

    UV/Vis satellite retrievals of trace gas columns of nitrogen dioxide (NO2), sulphur dioxide (SO2), and formaldehyde (HCHO) are useful to test and improve models of atmospheric composition, for data assimilation, air quality hindcasting and forecasting, and to provide top-down constraints on emissions. However, because models and satellite measurements do not represent the exact same geophysical quantities, the process of confronting model fields with satellite measurements is complicated by representativeness errors, which degrade the quality of the comparison beyond contributions from modelling and measurement errors alone. Here we discuss three types of representativeness errors that arise from the act of carrying out a model-satellite comparison: (1) horizontal representativeness errors due to imperfect collocation of the model grid cell and an ensemble of satellite pixels called superobservation, (2) temporal representativeness errors originating mostly from differences in cloud cover between the modelled and observed state, and (3) vertical representativeness errors because of reduced satellite sensitivity towards the surface accompanied with necessary retrieval assumptions on the state of the atmosphere. To minimize the impact of these representativeness errors, we recommend that models and satellite measurements be sampled as consistently as possible, and our paper provides a number of recipes to do so. A practical confrontation of tropospheric NO2 columns simulated by the TM5 chemistry transport model (CTM) with Ozone Monitoring Instrument (OMI) tropospheric NO2 retrievals suggests that horizontal representativeness errors, while unavoidable, are limited to within 5-10 % in most cases and of random nature. These errors should be included along with the individual retrieval errors in the overall superobservation error. Temporal sampling errors from mismatches in cloud cover, and, consequently, in photolysis rates, are on the order of 10 % for NO2 and HCHO

  12. Representativeness errors in comparing chemistry transport and chemistry climate models with satellite UV-Vis tropospheric column retrievals

    NASA Astrophysics Data System (ADS)

    Boersma, K. F.; Vinken, G. C. M.; Eskes, H. J.

    2016-03-01

    Ultraviolet-visible (UV-Vis) satellite retrievals of trace gas columns of nitrogen dioxide (NO2), sulfur dioxide (SO2), and formaldehyde (HCHO) are useful to test and improve models of atmospheric composition, for data assimilation, air quality hindcasting and forecasting, and to provide top-down constraints on emissions. However, because models and satellite measurements do not represent the exact same geophysical quantities, the process of confronting model fields with satellite measurements is complicated by representativeness errors, which degrade the quality of the comparison beyond contributions from modelling and measurement errors alone. Here we discuss three types of representativeness errors that arise from the act of carrying out a model-satellite comparison: (1) horizontal representativeness errors due to imperfect collocation of the model grid cell and an ensemble of satellite pixels called superobservation, (2) temporal representativeness errors originating mostly from differences in cloud cover between the modelled and observed state, and (3) vertical representativeness errors because of reduced satellite sensitivity towards the surface accompanied with necessary retrieval assumptions on the state of the atmosphere. To minimize the impact of these representativeness errors, we recommend that models and satellite measurements be sampled as consistently as possible, and our paper provides a number of recipes to do so. A practical confrontation of tropospheric NO2 columns simulated by the TM5 chemistry transport model (CTM) with Ozone Monitoring Instrument (OMI) tropospheric NO2 retrievals suggests that horizontal representativeness errors, while unavoidable, are limited to within 5-10 % in most cases and of random nature. These errors should be included along with the individual retrieval errors in the overall superobservation error. Temporal sampling errors from mismatches in cloud cover, and, consequently, in photolysis rates, are of the order of 10

  13. Application of UV-Vis spectrophotometric process for the assessment of indoloacridines as free radical scavenger.

    PubMed

    Sridharan, Makuteswaran; Prasad, K J Rajendra; Madhumitha, G; Al-Dhabi, Naif Abdullah; Arasu, Mariadhas Valan

    2016-09-01

    A conventional approach has been used to synthesis Indole fused acridine, 4a-e. In this paper to achieve the target molecule, 4 the reaction was performed via two steps. In step 1, there was a reaction between Carbazolone, 1 and benzophenone, 2 to get dihydroindoloacridine, 3. In step 2, compound, 3 was treated with 5% Palladium/Carbon in the presence of diphenyl ether for 5h to give a dark brown product, 4. The column chromatography was used to purify final product, 4. All the synthesized compounds such as 3 and 4 were characterized by melting point, FTIR, (1)H NMR, and Mass spectra. Further to check the purity of the compounds it was subjected to CHN analyzer. The target molecules such as 3 and 4 were screened for antimicrobial studies against bacteria such as Bacillus subtilis (B. subtilis), Staphylococcus aureus (S. aureus), Klebsiella pneumonia (K. pneumonia), Salmonella typhi (S. typhi); and fungi like Aspergillus niger (A. niger), Aspergillus fumigatus (A. fumigatus). The obtained results clearly proves that the target molecules shown reasonable activity against K. pneumonia and A. niger. Further the compounds were screened for free radical scavenging activity using 2,2-diphenyl-1-picrylhydrazyl (DPPH). The free radical scavenging property was performed using UV-Visible spectroscopy. The results were compared with the standard BHT (Butylated Hydroxy Toluene). Compounds, 4a and 4e were shown higher percentage of inhibition when compare to the standard. The result confirms that further research on indoloacridine will leads effective drug to the market. PMID:27491030

  14. Conformations of [(R,R)-1,5-diaza-cis-decalin] copper (II) complex and its hydrogen bonding interaction with the crystal water: A combined experimental VA, UV-Vis and ECD spectroscopic and DFT study

    NASA Astrophysics Data System (ADS)

    Dezhahang, Zahra; Poopari, Mohammad Reza; Xu, Yunjie

    2012-09-01

    Chiral 1,5-diaza-cis-decalin ligand and its copper-complexes have found considerable applications in catalyzing enantioselective organic reactions. In the present article, (R,R)-1,5-diaza-cis-decalin ligand and its copper (II) hydroxide iodine hydrate complex have been investigated by using vibrational absorption (VA), ultraviolet-visible (UV-Vis), and electronic circular dichroism (ECD) experimental spectroscopic measurements, as well as density functional theory modeling. An extensive theoretical conformational analysis of the ligand has revealed that the ligand can adopt a good number of orientations in terms of its frame conformations, i.e. Chair-Chair, Chair-Boat, and Boat-Boat, the proximal (also denoted as in) and distal (out) positions for its two N atoms, and the equatorial (e) and axial (a) positions of its two amine H atoms. The most dominant conformation at room temperature was predicted to take on the Chair-Chair N-in H-ea configuration, based on the relative Gibbs free energy ordering at the B3LYP/6-31++G(d,p) level. The VA, vibrational CD, UV-Vis, and ECD spectra of the ligand conformers have been simulated. Conformational searches have also been carried out for the titled copper complex at the B3LYP/LanL2DZ level and the dominant conformer was predicted to have the Chair-Chair N-in H-ee configuration for its ligands, with a close to 100% Boltzmann population factor at room temperature. Furthermore, geometry optimizations and spectral simulations have been performed for the hydrogen bonded cluster of the complex with the crystal water. The effects of hydrogen bonding interaction with the crystal water on the VA, VCD, UV-Vis, and ECD spectra have been discussed. The interaction with the water molecule has been found to have significant impacts on the appearance of VA, VCD and ECD spectra and its inclusion is essential to obtain satisfactory interpretations of the experimental VA and ECD spectra.

  15. Assessment of gamma radiolytic degradation in waste lubricating oil by GC/MS and UV/VIS

    NASA Astrophysics Data System (ADS)

    Scapin, Marcos A.; Duarte, Celina L.; Bustillos, José Oscar W. V.; Sato, Ivone M.

    2009-07-01

    The hydrocarbons degradation by gamma irradiation of the waste automotive lubricating oil at different absorbed doses has was investigated. The waste automotive oil in a Brazilian oil recycling company was collected. This sample was fractioned and 50% and 70% (v/v) Milli-Q water were added. Each sample was irradiated with 100, 200 and 500 kGy doses using a gamma source Co-60—GAMMACELL type, with 5×10 3 Ci total activity. Gas chromatography-mass spectrometry (GC/MS) was used to identify degraded organic compounds. The mass spectra were analyzed using the mass spectral library from NIST, installed in the spectrometer. The sample irradiated at 500 kGy dose with 70% (v/v) Milli-Q water addition formed eight degradation products, namely diethanolmethylamine (C 5H 13NO), diethyldiethylene glycol (C 8H 18O 3), 1-octyn-3-ol, 4-ethyl (C 10H 18O) and 1.4-pentanediamine, N1, N1-diethyl (C 9H 22N 2). The color changing of the waste lubricating oil, for different absorbed doses, was determined by UV/VIS spectrophotometer. The related sample showed the lowest absorbance value evidencing the formation of 2-ethoxyethyl ether (C 8H 18O 3) compound.

  16. Use of multivariate calibration models based on UV-Vis spectra for seawater quality monitoring in Tianjin Bohai Bay, China.

    PubMed

    Liu, Xianhua; Wang, Lili

    2015-01-01

    A series of ultraviolet-visible (UV-Vis) spectra from seawater samples collected from sites along the coastline of Tianjin Bohai Bay in China were subjected to multivariate partial least squares (PLS) regression analysis. Calibration models were developed for monitoring chemical oxygen demand (COD) and concentrations of total organic carbon (TOC). Three different PLS models were developed using the spectra from raw samples (Model-1), diluted samples (Model-2), and diluted and raw samples combined (Model-3). Experimental results showed that: (i) possible nonlinearities in the signal concentration relationships were well accounted for by the multivariate PLS model; (ii) the predicted values of COD and TOC fit the analytical values well; the high correlation coefficients and small root mean squared error of cross-validation (RMSECV) showed that this method can be used for seawater quality monitoring; and (iii) compared with Model-1 and Model-2, Model-3 had the highest coefficient of determination (R2) and the lowest number of latent variables. This latter finding suggests that only large data sets that include data representing different combinations of conditions (i.e., various seawater matrices) will produce stable site-specific regressions. The results of this study illustrate the effectiveness of the proposed method and its potential for use as a seawater quality monitoring technique. PMID:26442484

  17. Host-Guest Inclusion Complexation of α-Cyclodextrin and Triiodide Examined Using UV-Vis Spectrophotometry.

    PubMed

    Pursell, Janet L; Pursell, Christopher J

    2016-04-01

    The historically relevant host-guest complexation of α-cyclodextrin (α-CD) and triiodide (I3(-)) in aqueous solution was examined using a systematic UV-vis spectrophotometric approach. This particular system is experimentally challenging because of the coupled equilibria, namely, I2 + I(-) ⇌ I3(-) and α-CD + I3(-) ⇌ α-CD·I3(-). We therefore developed a unique experimental approach that allowed us to determine the concentration of all iodine species. This enabled us to unequivocally demonstrate that the large increase in the UV absorbance with added α-cyclodextrin is due to an increase in the overall triiodide concentration as α-CD essentially converts iodine to triiodide according to the coupled equilibria. Herein we report (a) the complexation stoichiometry is 1:1 (i.e., the host-guest complex is α-CD·I3(-)), (b) the binding constant is KH-G = (1.35 ± 0.05) × 10(5) M(-1) at room temperature, and PMID:26997285

  18. Photoelectron and X-ray Absorption Spectroscopy Of Pu

    SciTech Connect

    Tobin, J; Chung, B; Schulze, R; Farr, J; Shuh, D

    2003-11-12

    We have performed Photoelectron Spectroscopy and X-Ray Absorption Spectroscopy upon highly radioactive samples of Plutonium at the Advanced Light Source in Berkeley, CA, USA. First results from alpha and delta Plutonium are reported as well as plans for future studies of actinide studies.

  19. Probing the influence of the center atom coordination structure in iron phthalocyanine multi-walled carbon nanotube-based oxygen reduction reaction catalysts by X-ray absorption fine structure spectroscopy

    NASA Astrophysics Data System (ADS)

    Peng, Yingxiang; Li, Zhipan; Xia, Dingguo; Zheng, Lirong; Liao, Yi; Li, Kai; Zuo, Xia

    2015-09-01

    Three different pentacoordinate iron phthalocyanine (FePc) electrocatalysts with an axial ligand (pyridyl group, Py) anchored to multi-walled carbon nanotubes (MWCNTs) are prepared by a microwave method as high performance composite electrocatalysts (FePc-Py/MWCNTs) for the oxygen reduction reaction (ORR). For comparison, tetracoordinate FePc electrocatalysts without an axial ligand anchored to MWCNTs (FePc/MWCNTs) are assembled in the same way. Ultraviolet-visible spectrophotometry (UV-Vis), Raman spectroscopy (RS), and high-resolution transmission electron microscopy (HRTEM) are used to characterize the obtained electrocatalysts. The electrocatalytic activity of the samples is measured by linear sweep voltammetry (LSV), and the onset potential of all of the FePc-Py/MWCNTs electrocatalysts is found to be more positive than that of their FePc/MWCNTs counterparts. X-ray photoelectron spectroscopy (XPS) and X-ray absorption fine structure (XAFS) spectroscopy are employed to elucidate the relationship between molecular structure and electrocatalytic activity. XPS indicates that higher concentrations of Fe3+ and pyridine-type nitrogen play critical roles in determining the electrocatalytic ORR activity of the samples. XAFS spectroscopy reveals that the FePc-Py/MWCNTs electrocatalysts have a coordination geometry around Fe that is closer to the square pyramidal structure, a higher concentration of Fe3+, and a smaller phthalocyanine ring radius compared with those of FePc/MWCNTs.

  20. Ground-based UV-Vis spectroscopy: Diurnal OClO-profiles during January 1990 above Soendre Stroemfjord, Greenland

    SciTech Connect

    Perner, D.; Kluepfel, T.; Parchatka, U.; Roth, A. ); Joergensen, T. )

    1991-04-01

    Considerable amounts of chlorine dioxide, OClO, were observed from 5 January through 2 February, 1990 in the stratosphere above Soendre Stroemfjord showing a highly perturbed chlorine chemistry. Photolysis and simultaneous formation of the OClO leads to a typical concentration minimum at noon. Its changes in concentration indicate the release of the OClO precursors BrO and ClO from their respective reservoir substances in the morning. Two incidences of increased OClO production occur repeatedly at 92{degree} and 89{degree} solar zenith angle (SZA). Furthermore, in the beginning of January OClO morning values exceed those found at dusk for comparable SZA whereas towards the end of the month the morning values become depressed compared to the evening. The twilight vertical column densities of OClO often reach about 1.6 {times} 10{sup 13} molec/cm{sup 2} and a comparison shows an increase from 1988 to 1990.

  1. Paper Chromatography and UV-Vis Spectroscopy to Characterize Anthocyanins and Investigate Antioxidant Properties in the Organic Teaching Laboratory

    ERIC Educational Resources Information Center

    Galloway, Kelli R.; Bretz, Stacey Lowery; Novak, Michael

    2015-01-01

    A variety of fruits and vegetables, including raspberries, blueberries, Concord grapes, blackberries, strawberries, peaches, eggplant, red cabbage, and red onions, contain flavonoid compounds known as anthocyanins that are responsible for the blue-red color and the astringent taste associated with such foods. In addition, anthocyanins exhibit a…

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

    SciTech Connect

    Cai, Weiwei; Kaminski, Clemens F.

    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.

  3. Absorption and fluorescence spectroscopy on a smartphone

    NASA Astrophysics Data System (ADS)

    Hossain, Md. Arafat; Canning, John; Cook, Kevin; Ast, Sandra; Rutledge, Peter J.; Jamalipour, Abbas

    2015-07-01

    A self-powered smartphone-based field-portable "dual" spectrometer has been developed for both absorption and fluorescence measurements. The smartphone's existing flash LED has sufficient optical irradiance to undertake absorption measurements within a 3D-printed case containing a low cost nano-imprinted polymer diffraction grating. A UV (λex ~ 370 nm) and VIS (λex ~ 450 nm) LED are wired into the circuit of the flash LED to provide an excitation source for fluorescence measurements. Using a customized app on the smartphone, measurements of absorption and fluorescence spectra are demonstrated using pH-sensitive and Zn2+-responsive probes. Detection over a 300 nm span with 0.42 nm/pixel spectral resolution is demonstrated. Despite the low cost and small size of the portable spectrometer, the results compare well with bench top instruments.

  4. The On-Line Uv/Vis Spectra Data Base An Example For Interactive Access To Scientific Information

    NASA Astrophysics Data System (ADS)

    Noelle, A.; Hartmann, G.; Richter, A.

    2003-04-01

    The basic concept of the on-line "UV/Vis Spectra Data Base" is to provide useful information to the scientific community on a proper basis, especially in times where scientific information becomes more and more a commercial product and is therefore often not within the financial means of those people who actually generated the information. Besides the EGS activities in peer reviewed open access e-publishing (e.g. the journal "Atmopheric Chemistry and Physics", ACP) this concept can help the community to reduce the "digital divide" for scientific and technical information. The on-line data base is maintained by a team consisting of the data base providers, the data producer and its users. The long-term scienctific success depends on the close cooperation of this team. Therefore all scientists are encouraged to join this cooperative effort and support the data base either actively or passively. Active support means the provision of missing or newly measured validated spectral data for inclusion in the data base. Although there is a moderate annual maintenance fee for the data base utilization, those scientists who actively support the data base can use the data base free-of-charge. There is also the possibility to support the data base passively by subscription to the data base. Even those scienctists who do not support the data base can benefit from the "Literature Service" which is free-of-charge. This data base concept differs from other commercial activities on this area and matches the philosophy of Copernicus.

  5. Biotechnologically obtained nanocomposites: A practical application for photodegradation of Safranin-T under UV-Vis and solar light.

    PubMed

    Pinto da Costa, João; Girão, Ana V; Monteiro, Olinda C; Trindade, Tito; Costa, Maria C

    2015-01-01

    This research was undertaken to determine the potential of biologically obtained ZnS-TiO2 nanocomposites to be used as catalysts in the photodegradation of organic pollutants, namely, Safranin-T. The photocatalysts were prepared by modifying the surface of commercial TiO2 particles with naturally produced ZnS, using sulfide species produced by sulfate-reducing bacteria and metal contaminated wastewaters. Comparative studies using powder X-ray diffraction (XRD) and scanning electron microscopy (SEM), prior and after photodegradation, were carried out in order to monitor possible structural and morphological changes on the particles. Adsorption properties and specific areas were determined by the Brunauer-Emmet-Teller (BET) method. The final solutions were characterized by UV-Vis and chemical oxygen demand (COD) content in order to determine Safranin-T concentration and toxicity. The influence of the catalyst amount, initial pH and dye concentration was also evaluated. Finally, the efficiency of the precipitates as catalysts in sunlight-mediated photodegradation was investigated, performing two scale experiments by using different volumes of dye-contaminated water (150 mL and 10 L). All tested composites showed potential to be used as photocatalysts for the degradation of Safranin-T, although the ZnS-TiO2_0.06 composite (0.06 g of TiO2 per 50 mL of the zinc solution) was the most effective. This substantiates the applicability of these biologically obtained materials as efficient photocatalysts for the degradation of organic pollutants, in laboratorial conditions and under direct sunlight. PMID:26121015

  6. UV-Vis microspectrophotometry as a method of differentiation between cotton fibre evidence coloured with reactive dyes

    NASA Astrophysics Data System (ADS)

    Was-Gubala, Jolanta; Starczak, Roza

    2015-05-01

    The main purposes of this study was to assess the usefulness of microspectrophotometry (MSP), both in the ultraviolet (UV) and visible (Vis) range for discriminating single cotton fibres dyed with reactive dyes coming from the same manufacturer, as well as the possibility of evaluation of the concentration of dye in an examine fibre. This study utilised woven cotton fabrics dyed with different concentrations of one-compound reactive dyes with the commercial name Cibacron® (at present Novacron®) as the focus of the MSP analysis. The spectra were recorded in the UV-Vis range between 200 and 800 nm, in transmission mode. The results from this study illustrated that all of the analysed cotton samples dyed with reactive dyes were distinguishable between each other with the use of MSP, mostly in the visible, and also in ultraviolet range. The limit for applied MSP techniques was 0.18% of the concentration of a dye in the textile sample. The results indicate that based on the absorbance measurements for fibres constituting e.g. forensic traces it was not possible to estimate the concentration of the dye in the fibre because Beer's law did not obey. The intra-sample, and inter- sample variation, as well as dichroism effect in a case of a cotton fibres dyed with reactive dye were observed. On the basis of the results obtained for each analysed cotton sample, it was concluded that there was no correlation between colour uniformity in cotton fabric (changes in lightness, red/green and yellow/blue colour) and concentration of the reactive dye.

  7. Determination of fatty alcohol ethoxylates by derivatization with phthalic anhydride followed by liquid chromatography with UV-vis detection.

    PubMed

    Micó-Tormos, A; Simó-Alfonso, E F; Ramis-Ramos, G

    2008-08-29

    The esterification of fatty alcohol ethoxylates (FAEs) with phthalic anhydride in 1,4-dioxane was studied. At 110 degrees C and in the presence of urea, which increased the reaction rate, esterification was completed in 60 min. The reaction yield did not decrease when the sample contained up to 50% water. For the non-ethoxylated alcohols, the UV-vis response factors of the derivatives were not significantly different from each other (f=1 for C12E0 as reference). The response factors decreased when the number of ethylene oxide units, m, increased, reaching constant values of ca. 0.40 and 0.65 for the n=8 and 18 series, respectively, when m>or=3. Using a C8 column and gradient elution with acetonitrile/water plus 0.1% acetic acid, FAEs in industrial mixtures and cleaning products were characterized. At column temperatures of 25 and 35 degrees C, homologous series with even values of n from 8 up to 20, were resolved up to m=14 and 18, respectively, and at 25 degrees C, series with consecutive even and odd values of n were resolved up to m=7. Within the series, superior resolution of the ethoxymers with large values of m was achieved; however, the elution order was reversed for the m=1 and 0 ethoxymers, which produced overlapping of a few peaks within the series. A simple procedure for the accurate prediction of the concentrations of all the ethoxymers in industrial samples was described. After preconcentration with C18 solid-phase extraction cartridges, FAEs were also characterized and quantified in environmental samples (river and sea water). The LODs were ca. 2 microM (S/N=3) in the injected solutions. PMID:18649884

  8. UV-Vis microspectrophotometry as a method of differentiation between cotton fibre evidence coloured with reactive dyes.

    PubMed

    Was-Gubala, Jolanta; Starczak, Roza

    2015-05-01

    The main purposes of this study was to assess the usefulness of microspectrophotometry (MSP), both in the ultraviolet (UV) and visible (Vis) range for discriminating single cotton fibres dyed with reactive dyes coming from the same manufacturer, as well as the possibility of evaluation of the concentration of dye in an examine fibre. This study utilised woven cotton fabrics dyed with different concentrations of one-compound reactive dyes with the commercial name Cibacron® (at present Novacron®) as the focus of the MSP analysis. The spectra were recorded in the UV-Vis range between 200 and 800nm, in transmission mode. The results from this study illustrated that all of the analysed cotton samples dyed with reactive dyes were distinguishable between each other with the use of MSP, mostly in the visible, and also in ultraviolet range. The limit for applied MSP techniques was 0.18% of the concentration of a dye in the textile sample. The results indicate that based on the absorbance measurements for fibres constituting e.g. forensic traces it was not possible to estimate the concentration of the dye in the fibre because Beer's law did not obey. The intra-sample, and inter- sample variation, as well as dichroism effect in a case of a cotton fibres dyed with reactive dye were observed. On the basis of the results obtained for each analysed cotton sample, it was concluded that there was no correlation between colour uniformity in cotton fabric (changes in lightness, red/green and yellow/blue colour) and concentration of the reactive dye. PMID:25699701

  9. One trinucleus dimethine cyanine dye: Experimental and theoretical studies on molecular structure as well as absorption and fluorescence properties

    NASA Astrophysics Data System (ADS)

    Zhang, D. D.; Wang, L. Y.; Su, J. J.; Zhang, X. F.; Lei, Y. B.; Zhai, G. H.; Wen, Z. Y.

    2013-05-01

    A kind of trinucleus dimethine cyanine dye: 1-methyl-2,6-bis[2-(furan-2-yl)vinyl]pyridinium iodide (1) was synthesized and characterized by 1H NMR, 13C NMR, IR, MS, UV-Vis spectroscopy and elemental analysis. The crystals of dye 1, obtained from slow evaporation of solvent acetone, crystallized in the triclinic space group P - 1 with a = 9.6501(16) Å, b = 10.2308(17) Å, c = 10.7341(17) Å, V = 887.2(3) Å3, and Z = 2 (at 298(2) K), and it was stabilized by the hydrogen bonds and intermolecular face-to-face π⋯π aromatic stacking interactions. Crystallographic, IR, 1H NMR and UV-Vis data of dye 1 were compared with the results of density functional theory (DFT) method, and the calculated molecular geometries, vibrational bands, 1H NMR chemical shifts and UV-Vis maximum absorption were consistent with the experimental results. The fluorescence spectra were predicted in four different solvents with CIS/PCM methods. Compared with experimental values, the absolute deviations of emission maxima were -17.4 nm in chloroform, 6.3 nm in DMSO, 4.9 nm in methanol, and 6.8 nm in water, respectively. And the experimental fluorescence spectra were nicely reproduced by the simulated fluorescence spectra for each solvent.

  10. 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. PMID:25239063

  11. Infrared Absorption Spectroscopy Measurement of SOx using Tunable Infrared Laser

    NASA Astrophysics Data System (ADS)

    Fukuchi, Tetsuo

    The absorption characteristics of sulfur dioxide (SO2) and sulfur trioxide (SO3) in the infrared region were measured using a quantum cascade laser and an absorption cell of length 1 m heated to 150°C. The laser was scanned over the wavelength range 6.9-7.4 μm, which included the absorption bands of SO2 and SO3. Measurement results showed that the absorption bands of SO2 and SO3 partially overlapped, with peaks at 7.28 μm and 7.35 μm for SO2 and 7.14 μm and 7.25 μm for SO3. These results showed the possbility of using infrared laser absorption spectroscopy for measurement of sulfur oxides (SOx) in flue gas. For SO3 measurement, infrared absorption spectroscopy was shown to be more suitable than ultraviolet absorption spectroscopy. The absorption characteristics of open air in the same wavelength region showed that the interference due to water vapor must be efficiently removed to perform SOx measurement in flue gas.

  12. Comparison of carrier transport mechanism under UV/Vis illumination in an AZO photodetector and an AZO/p-Si heterojunction photodiode produced by spray pyrolysis

    SciTech Connect

    Shasti, M.; Mortezaali, A. Dariani, R. S.

    2015-01-14

    In this study, Aluminum doped Zinc Oxide (AZO) layer is deposited on p-type silicon (p-Si) by spray pyrolysis method to fabricate ultraviolet-visible (UV/Vis) photodetector as Al doping process can have positive effect on the photodetector performance. Morphology, crystalline structure, and Al concentration of AZO layer are investigated by SEM, XRD, and EDX. The goal of this study is to analyze the mechanism of carrier transport by means of current-voltage characteristics under UV/Vis illumination in two cases: (a) electrodes connected to the surface of AZO layer and (b) electrodes connected to cross section of heterojunction (AZO/p-Si). Measurements indicate that the AZO/p-Si photodiode exhibits a higher photocurrent and lower photoresponse time under visible illumination with respect to AZO photodetector; while under UV illumination, the above result is inversed. Besides, the internal junction field of AZO/p-Si heterojunction plays an important role on this mechanism.

  13. Assessment of repeatability of composition of perfumed waters by high-performance liquid chromatography combined with numerical data analysis based on cluster analysis (HPLC UV/VIS - CA).

    PubMed

    Ruzik, L; Obarski, N; Papierz, A; Mojski, M

    2015-06-01

    High-performance liquid chromatography (HPLC) with UV/VIS spectrophotometric detection combined with the chemometric method of cluster analysis (CA) was used for the assessment of repeatability of composition of nine types of perfumed waters. In addition, the chromatographic method of separating components of the perfume waters under analysis was subjected to an optimization procedure. The chromatograms thus obtained were used as sources of data for the chemometric method of cluster analysis (CA). The result was a classification of a set comprising 39 perfumed water samples with a similar composition at a specified level of probability (level of agglomeration). A comparison of the classification with the manufacturer's declarations reveals a good degree of consistency and demonstrates similarity between samples in different classes. A combination of the chromatographic method with cluster analysis (HPLC UV/VIS - CA) makes it possible to quickly assess the repeatability of composition of perfumed waters at selected levels of probability. PMID:25533703

  14. [Study of retrieving formaldehyde with differential optical absorption spectroscopy].

    PubMed

    Li, Yu-Jin; Xie, Pin-Hua; Qin, Min; Qu, Xiao-Ying; Hu, Lin

    2009-01-01

    The present paper introduces the method of retrieving the concentration of HCHO with differential optical absorption spectroscopy (DOAS). The authors measured ambient HCHO in Beijing region with the help of differential optical absorption spectroscopy instrument made by ourself, and discussed numerous factors in retrieving the concentration of HCHO with differential optical absorption spectroscopy (DOAS), especially, the choice of HCHO wave band, how to avoid absorption of ambient SO2, NO2 and O3, and the influence of the Xenon lamp spectrum structure on the absorption of ambient HCHO. The authors achieved the HCHO concentration by simultaneously retrieving the concentrations of HCHO, SO2, NO2 and O3 with non-linear least square fitting method, avoiding the effect of choosing narrow wave of HCHO and the residual of SO2, NO2, O3 and the Xenon lamp spectrum structure in retrieving process to attain the concentration of HCHO, Finally the authors analyzed the origin of error in retrieving the concentration of HCHO with differential optical absorption spectroscopy (DOAS), and the total error is within 13.7% in this method. PMID:19385238

  15. Novel absorption detection techniques for capillary electrophoresis

    SciTech Connect

    Xue, Y.

    1994-07-27

    Capillary electrophoresis (CE) has emerged as one of the most versatile separation methods. However, efficient separation is not sufficient unless coupled to adequate detection. The narrow inner diameter (I.D.) of the capillary column raises a big challenge to detection methods. For UV-vis absorption detection, the concentration sensitivity is only at the {mu}M level. Most commercial CE instruments are equipped with incoherent UV-vis lamps. Low-brightness, instability and inefficient coupling of the light source with the capillary limit the further improvement of UV-vis absorption detection in CE. The goals of this research have been to show the utility of laser-based absorption detection. The approaches involve: on-column double-beam laser absorption detection and its application to the detection of small ions and proteins, and absorption detection with the bubble-shaped flow cell.

  16. Atomic absorption spectroscopy with high temperature flames.

    PubMed

    Willis, J B

    1968-07-01

    An account is given of the history of the development of high temperature flames for the atomic absorption measurement of metals forming refractory oxides. The principles governing the design of premix burners for such flames, and the relative merits of different types of nebulizer burner systems are described. After a brief account of the structure and emission characteristics of the premixed oxygen-acetylene and nitrous oxide-acetylene flames, the scope and limitations of the latter flame in chemical analysis are discussed. PMID:20068790

  17. Single-particle absorption spectroscopy by photothermal contrast.

    PubMed

    Yorulmaz, Mustafa; Nizzero, Sara; Hoggard, Anneli; Wang, Lin-Yung; Cai, Yi-Yu; Su, Man-Nung; Chang, Wei-Shun; Link, Stephan

    2015-05-13

    Removing effects of sample heterogeneity through single-molecule and single-particle techniques has advanced many fields. While background free luminescence and scattering spectroscopy is widely used, recording the absorption spectrum only is rather difficult. Here we present an approach capable of recording pure absorption spectra of individual nanostructures. We demonstrate the implementation of single-particle absorption spectroscopy on strongly scattering plasmonic nanoparticles by combining photothermal microscopy with a supercontinuum laser and an innovative calibration procedure that accounts for chromatic aberrations and wavelength-dependent excitation powers. Comparison of the absorption spectra to the scattering spectra of the same individual gold nanoparticles reveals the blueshift of the absorption spectra, as predicted by Mie theory but previously not detectable in extinction measurements that measure the sum of absorption and scattering. By covering a wavelength range of 300 nm, we are furthermore able to record absorption spectra of single gold nanorods with different aspect ratios. We find that the spectral shift between absorption and scattering for the longitudinal plasmon resonance decreases as a function of nanorod aspect ratio, which is in agreement with simulations. PMID:25849105

  18. Effect of the interface on UV-vis-IR photodetection performance of PbS/ZnO nanocomposite photocatalysts

    NASA Astrophysics Data System (ADS)

    Sun, Jie; Li, Yuanzhi; Yang, Yi; Bai, Jilin; Zhao, Xiujian

    2015-12-01

    Two PbS/ZnO nanocomposites with the same Pb/Zn molar ratio of 1:12 and different PbS/ZnO interface were prepared by depositing PbS nanocrystals on nano ZnO with the reaction between Pb(NO3)2 and Na2S through changing the sequence of adding Pb(NO3)2 and Na2S to the nano ZnO suspension: (A) first adding Pb(NO3)2 followed by adding Na2S (denoted PbS/ZnO-A); (B) first adding Na2S followed by adding Pb(NO3)2 (denoted PbS/ZnO-B). The PbS/ZnO nanocomposites are characterized by XRD, BET, Raman, TEM, XPS, and UV-vis-IR. The characterizations indicate that PbS/ZnO-A has an interface of PbS nanocrystal closely contacted to ZnO nanocrystal while PbS/ZnO-B has an interface of a disordered layer between PbS nanocrystal and ZnO nanocrystal. It is found for the first time that the PbS/ZnO interface plays an important role in their photodetection performance. PbS/ZnO-A exhibits much higher photoresponse current and lower rise and recovery time than both PbS/ZnO-B and a mixture of nano PbS and ZnO with the same Pb/Zn molar ratio as PbS/ZnO-A for visible and near-infrared photodetection. PL and the impedance measurement in dark and irradiation reveal that the superior photodetection performance of PbS/ZnO-A over PbS/ZnO-B is attributed to its lower e-h recombination and migration resistance under the irradiation of visible and infrared light due to its very good PbS/ZnO interface of PbS nanocrystals closely attached ZnO nanocrystals, through which photogenerated electrons inject efficiently from the conduction band of PbS to that of ZnO. In contrast, the defect sites in the disordered layer between PbS nanocrystal and ZnO nanocrystal for PbS/ZnO-B act as e-h recombination centers, significantly decreasing the e-h separation efficiency.

  19. Molecular shock response of explosives: electronic absorption spectroscopy

    SciTech Connect

    Mcgrne, Shawn D; Moore, David S; Whitley, Von H; Bolme, Cindy A; Eakins, Daniel E

    2009-01-01

    Electronic absorption spectroscopy in the range 400-800 nm was coupled to ultrafast laser generated shocks to begin addressing the question of the extent to which electronic excitations are involved in shock induced reactions. Data are presented on shocked polymethylmethacrylate (PMMA) thin films and single crystal pentaerythritol tetranitrate (PETN). Shocked PMMA exhibited thin film interference effects from the shock front. Shocked PETN exhibited interference from the shock front as well as broadband increased absorption. Relation to shock initiation hypotheses and the need for time dependent absorption data (future experiments) is briefly discussed.

  20. 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)

  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 photothermal spectroscopy of light-induced absorption

    SciTech Connect

    Skvortsov, L A

    2013-01-31

    Basic methods of laser photothermal spectroscopy, which are used to study photoinduced absorption in various media, are briefly considered. Comparative analysis of these methods is performed and the latest results obtained in this field are discussed. Different schemes and examples of their practical implementation are considered. (review)

  3. Absorption and Emission Spectroscopy of a Lasing Material: Ruby

    ERIC Educational Resources Information Center

    Esposti, C. Degli; Bizzocchi, L.

    2007-01-01

    Ruby is a crystalline material, which comes very expensive and is of great significance, as it helped in the creation of first laser. An experiment to determine the absorption and emission spectroscopy, in addition to the determination of the room-temperature lifetime of the substance is being described.

  4. 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…

  5. Synergism between rare earth cerium(IV) ion and vanillin on the corrosion of steel in H 2SO 4 solution: Weight loss, electrochemical, UV-vis, FTIR, XPS, and AFM approaches

    NASA Astrophysics Data System (ADS)

    Li, Xianghong; Deng, Shuduan; Fu, Hui; Mu, Guannan; Zhao, Ning

    2008-06-01

    The synergism between rare earth cerium(IV) ion and vanillin (4-hydroxy-3-methoxy-benzaldehyde) on the corrosion of cold rolled steel (CRS) in 1.0 M H 2SO 4 solution at five temperatures ranging from 20 to 60 °C was first studied by weight loss and potentiodynamic polarization methods. The inhibited solutions were analyzed by ultraviolet and visible spectrophotometer (UV-vis). The adsorbed film of CRS surface containing optimum doses of the blends Ce 4+-vanillin was investigated by Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS) and atomic force microscope (AFM). The results revealed that vanillin had a moderate inhibitive effect, and the inhibition efficiency (IE) increased with the vanillin concentration. The adsorption of vanillin obeyed Temkin adsorption isotherm. Polarization curves showed that vanillin was a mixed-type inhibitor in sulfuric acid, while prominently inhibited the cathodic reaction. For the cerium(IV) ion, it had a negligible effect, and the maximum IE was only about 20%. However, incorporation of Ce 4+ with vanillin improved significantly the inhibition performance. The IE for Ce 4+ in combination with vanillin was higher than the summation of IE for single Ce 4+ and single vanillin, which was synergism in nature. A high inhibition efficiency, 98% was obtained by a mixture of 25-200 mg l -1 vanillin and 300-475 mg l -1 Ce 4+. UV-vis showed that the new complex of Ce 4+-vanillin was formed in 1.0 M H 2SO 4 for Ce 4+ combination with vanillin. Polarization studies showed that the complex of Ce 4+-vanillin acted as a mixed-type inhibitor, which drastically inhibits both anodic and cathodic reactions. FTIR and XPS revealed that a protective film formed in the presence of both vanillin and Ce 4+ was composed of cerium oxide and the complex of Ce 4+-vanillin. The synergism between Ce 4+ and vanillin could also be evidenced by AFM images. Depending on the results, the synergism mechanism was discussed from the

  6. Communication: XUV transient absorption spectroscopy of iodomethane and iodobenzene photodissociation

    NASA Astrophysics Data System (ADS)

    Drescher, L.; Galbraith, M. C. E.; Reitsma, G.; Dura, J.; Zhavoronkov, N.; Patchkovskii, S.; Vrakking, M. J. J.; Mikosch, J.

    2016-07-01

    Time-resolved extreme ultraviolet (XUV) transient absorption spectroscopy of iodomethane and iodobenzene photodissociation at the iodine pre-N4,5 edge is presented, using femtosecond UV pump pulses and XUV probe pulses from high harmonic generation. For both molecules the molecular core-to-valence absorption lines fade immediately, within the pump-probe time-resolution. Absorption lines converging to the atomic iodine product emerge promptly in CH3I but are time-delayed in C6H5I. We attribute this delay to the initial π → σ* excitation in iodobenzene, which is distant from the iodine reporter atom. We measure a continuous shift in energy of the emerging atomic absorption lines in CH3I, attributed to relaxation of the excited valence shell. An independent particle model is used to rationalize the observed experimental findings.

  7. Communication: XUV transient absorption spectroscopy of iodomethane and iodobenzene photodissociation.

    PubMed

    Drescher, L; Galbraith, M C E; Reitsma, G; Dura, J; Zhavoronkov, N; Patchkovskii, S; Vrakking, M J J; Mikosch, J

    2016-07-01

    Time-resolved extreme ultraviolet (XUV) transient absorption spectroscopy of iodomethane and iodobenzene photodissociation at the iodine pre-N4,5 edge is presented, using femtosecond UV pump pulses and XUV probe pulses from high harmonic generation. For both molecules the molecular core-to-valence absorption lines fade immediately, within the pump-probe time-resolution. Absorption lines converging to the atomic iodine product emerge promptly in CH3I but are time-delayed in C6H5I. We attribute this delay to the initial π → σ(*) excitation in iodobenzene, which is distant from the iodine reporter atom. We measure a continuous shift in energy of the emerging atomic absorption lines in CH3I, attributed to relaxation of the excited valence shell. An independent particle model is used to rationalize the observed experimental findings. PMID:27394091

  8. Estimation of molar absorptivities and pigment sizes for eumelanin and pheomelanin using femtosecond transient absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Piletic, Ivan R.; Matthews, Thomas E.; Warren, Warren S.

    2009-11-01

    Fundamental optical and structural properties of melanins are not well understood due to their poor solubility characteristics and the chemical disorder present during biomolecular synthesis. We apply nonlinear transient absorption spectroscopy to quantify molar absorptivities for eumelanin and pheomelanin and thereby get an estimate for their average pigment sizes. We determine that pheomelanin exhibits a larger molar absorptivity at near IR wavelengths (750nm), which may be extended to shorter wavelengths. Using the molar absorptivities, we estimate that melanin pigments contain ˜46 and 28 monomer units for eumelanin and pheomelanin, respectively. This is considerably larger than the oligomeric species that have been recently proposed to account for the absorption spectrum of eumelanin and illustrates that larger pigments comprise a significant fraction of the pigment distribution.

  9. Light-induced changes in subband absorption in a-Si:H using photoluminescence absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Gu, S. Q.; Taylor, P. C.; Nitta, S.

    1991-08-01

    We have used the photoluminescence (PL) generated in a thin-film sample of a-Si:H to probe low absorption levels by measuring the absorption of the PL as it travels down the length of the film in a waveguide mode. This technique, which we have called PL absorption spectroscopy of PLAS, allows the measurement of values of the absorption coefficient α down to about 0.1 cm-1. Because this technique probes the top and bottom surfaces of the a-Si:H sample, it is important to separate surface from bulk absorption mechanisms. An improved sample geometry has been employed to facilitate this separation. One sample consisted of an a-Si1-xNix:H/a-Si:H/ a-Si1-xNx:H/NiCr layered structure where the silicon nitride layers served as the cladding layers for the waveguide. In a second sample the a-Si:H layer was interrupted near the middle for two separate, thin (100 Å) layers of a-Si1-xNx:H in order to check for the importance of the absorption at the silicon/silicon nitride interfaces in these PLAS measurements. Changes in the below-gap absorption on light soaking were examined using irradiation from an Ar+ laser (5145 Å, ˜200 mW/cm2 for 5.5 hours at 300 K). The silicon/silicon nitride interface is responsible for an absorption which has a shoulder near 1.2 eV while the bulk a-Si:H absorption exhibits no such shoulder. The metastable, optically-induced increase in the below gap absorption appears to come entirely from the bulk of the a-Si:H. These low temperature PLAS measurements are compared with those obtained at 300 K by photothermal deflection spectroscopy.

  10. Infrared absorption spectroscopy and chemical kinetics of free radicals

    SciTech Connect

    Curl, R.F.; Glass, G.P.

    1993-12-01

    This research is directed at the detection, monitoring, and study of chemical kinetic behavior by infrared absorption spectroscopy of small free radical species thought to be important intermediates in combustion. During the last year, infrared kinetic spectroscopy using excimer laser flash photolysis and color-center laser probing has been employed to study the high resolution spectrum of HCCN, the rate constant of the reaction between ethynyl (C{sub 2}H) radical and H{sub 2} in the temperature region between 295 and 875 K, and the recombination rate of propargyl (CH{sub 2}CCH) at room temperature.

  11. Research of the interaction between kangai injection and human serum albumin by fluorescence spectroscopy

    NASA Astrophysics Data System (ADS)

    Ye, Changbin; Lin, Xiaogang; Zhu, Hao; Li, Wenchao; Wu, Jie

    2015-10-01

    The interaction between drugs and serum albumin is the theoretical basis of pharmacology research. Kangai injection with invigorating Qi, enhancing the immune function, is widely used for a variety of malignant tumor treatment. Fluorescence spectroscopy was adopted due to its high sensitivity and other advantages. The interaction between kangai injection and human serum albumin (HSA) in physiological buffer (pH 7.4) was investigated by fluorescence spectroscopy and UV-Vis absorption spectroscopy. The results of fluorescence spectrum at three temperature (296K, 303K and 310K) showed the degree of binding at 310K is the highest. Also, the maximum emission peak has a slight blue shift, which indicates that the interaction between kangai injection and HSA has an effect on the conformation of HSA. That is, the microenvironment of tryptophan increase hydrophobic due to the increase of the concentration of kangai injection. Results obtained from analysis of fluorescence spectrum and fluorescence intensity indicated that kangai injection has a strong ability to quench the intrinsic fluorescence of HSA. And according to the Stern-Volume equation, the quenching mechanism is static quenching, which is further proved by the UV-Vis absorption spectroscopy.

  12. 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. PMID:23494372

  13. Wurster's Blue-type cation radicals framed in a 5,10-dihydrobenzo[a]indolo[2,3-c]carbazole (BIC) skeleton: dual electrochromism with drastic changes in UV/Vis/NIR and fluorescence.

    PubMed

    Suzuki, Takanori; Sakano, Yuto; Tokimizu, Yusuke; Miura, Youhei; Katoono, Ryo; Fujiwara, Kenshu; Yoshioka, Naoki; Fujii, Nobutaka; Ohno, Hiroaki

    2014-07-01

    Electron-donating dihydrobenzindolocarbazoles (BICs) 1 a-c, which adopt planar disk-shaped geometries, were prepared by gold(I)-catalyzed cyclization as a key step. Due to the presence of a 1,4-phenylenediamine (PD) moiety in the framework, they undergo reversible one-electron oxidation to the corresponding Wurster's Blue (WB)-type species that exhibits NIR absorptions up to λ=1200 nm. In the case of the N,N'-dimethyl derivative, cation radical 1 c(+.) is stable enough to be isolated as a salt and X-ray analysis indicated paraquinoid-type bond alternation in the WB core unit, whereas the bond lengths in the peripheral benzene rings are identical to those in the neutral donor. Upon electrochemical interconversion, the redox pairs of 1 a-c and 1 a-c(+.) exhibited an electrochromic response in the UV/Vis/NIR region, which was accompanied by a drastic change in the fluorescence spectrum because only neutral donors 1 a-c are highly emissive (Φ(F) : 0.7-0.8). PMID:24861822

  14. Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV-vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method.

    PubMed

    Chaitanya, K

    2012-02-01

    The FT-IR (4000-450 cm(-1)) and FT-Raman spectra (3500-100 cm(-1)) of benzophenone 2,4-dicarboxylic acid (2,4-BDA) have been recorded in the condensed state. Density functional theory calculation with B3LYP/6-31G(d,p) basis set have been used to determine ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities, Raman activities and bonding features of the title compounds. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of 2,4-BDA is calculated using HF/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO analysis. The calculated first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charges is also calculated. Because of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-vis spectra and electronic absorption properties were explained and illustrated from the frontier molecular orbitals. PMID:22137747

  15. Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV-vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method

    NASA Astrophysics Data System (ADS)

    Chaitanya, K.

    2012-02-01

    The FT-IR (4000-450 cm -1) and FT-Raman spectra (3500-100 cm -1) of benzophenone 2,4-dicarboxylic acid (2,4-BDA) have been recorded in the condensed state. Density functional theory calculation with B3LYP/6-31G(d,p) basis set have been used to determine ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities, Raman activities and bonding features of the title compounds. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability ( β0) and related properties ( β, α0 and Δ α) of 2,4-BDA is calculated using HF/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO analysis. The calculated first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charges is also calculated. Because of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-vis spectra and electronic absorption properties were explained and illustrated from the frontier molecular orbitals.

  16. Screening of Satureja subspicata Vis. Honey by HPLC-DAD, GC-FID/MS and UV/VIS: Prephenate Derivatives as Biomarkers.

    PubMed

    Jerković, Igor; Kranjac, Marina; Marijanović, Zvonimir; Zekić, Marina; Radonić, Ani; Tuberoso, Carlo Ignazio Giovanni

    2016-01-01

    The samples of Satureja subspicata Vis. honey were confirmed to be unifloral by melissopalynological analysis with the characteristic pollen share from 36% to 71%. Bioprospecting of the samples was performed by HPLC-DAD, GC-FID/MS, and UV/VIS. Prephenate derivatives were shown to be dominant by the HPLC-DAD analysis, particularly phenylalanine (167.8 mg/kg) and methyl syringate (MSYR, 114.1 mg/kg), followed by tyrosine and benzoic acid. Higher amounts of MSYR (3-4 times) can be pointed out for distinguishing S. subspicata Vis. honey from other Satureja spp. honey types. GC-FID/MS analysis of ultrasonic solvent extracts of the samples revealed MSYR (46.68%, solvent pentane/Et2O 1:2 (v/v); 52.98%, solvent CH2Cl2) and minor abundance of other volatile prephenate derivatives, as well as higher aliphatic compounds characteristic of the comb environment. Two combined extracts (according to the solvents) of all samples were evaluated for their antioxidant properties by FRAP and DPPH assay; the combined extracts demonstrated higher activity (at lower concentrations) in comparison with the average honey sample. UV/VIS analysis of the samples was applied for determination of CIE Lab colour coordinates, total phenolics (425.38 mg GAE/kg), and antioxidant properties (4.26 mmol Fe(2+)/kg (FRAP assay) and 0.8 mmol TEAC/kg (DDPH assay)). PMID:27007367

  17. Isomerization and increase in the antioxidant properties of lycopene from Momordica cochinchinensis (gac) by moderate heat treatment with UV-Vis spectra as a marker.

    PubMed

    Phan-Thi, Hanh; Waché, Yves

    2014-08-01

    Momordica cochinchinensis (gac) is a plant rich in lycopene. This pigment tends to solubilize in oil and get damaged during extraction. The impact of heating on cis-isomerization of oil-free lycopene in hexane was studied at 50 and 80°C during 240min with UV-Vis spectrometry, DAD-HPLC and TEAC test. The initial all-trans-form isomerized to the 13-cis isomer more rapidly at 80°C. After this treatment, 16% of the lycopene compounds were in the 9-cis-form. This isomer triggered an increase in the antioxidant properties which was detectable from concentrations above 9% and resulted in a change from 2.4 to 3.7μmol Trolox equivalent. It is thus possible to increase the bioactivity of lycopene samples by controlling heating. The evolution of ratios calculated from the global UV-Vis spectrum was representative of cis-isomerization and spectrometry can thus be a simple way to evaluate the state of isomerization of lycopene solutions. PMID:24629938

  18. Calibration of UV/Vis spectrophotometers: A review and comparison of different methods to estimate TSS and total and dissolved COD concentrations in sewers, WWTPs and rivers.

    PubMed

    Lepot, Mathieu; Torres, Andres; Hofer, Thomas; Caradot, Nicolas; Gruber, Günter; Aubin, Jean-Baptiste; Bertrand-Krajewski, Jean-Luc

    2016-09-15

    UV/Vis spectrophotometers have been used for one decade to monitor water quality in various locations: sewers, rivers, wastewater treatment plants (WWTPs), tap water networks, etc. Resulting equivalent concentrations of interest can be estimated by three ways: i) by manufacturer global calibration; ii) by local calibration based on the provided global calibration and grab sampling; iii) by advanced calibration looking for relations between UV/Vis spectra and corresponding concentrations from grab sampling. However, no study has compared the applied methods so far. This collaborative work presents a comparison between five different methods. A Linear Regression (LR), Support Vector Machine (SVM), EVOlutionary algorithm method (EVO) and Partial Least Squares (PLS) have been applied on various data sets (sewers, rivers, WWTPs under dry, wet and all weather conditions) and for three water quality parameters: TSS, COD total and dissolved. Two criteria (r(2) and Root Mean Square Error RMSE) have been calculated - on calibration and verification data subsets - to evaluate accuracy and robustness of the applied methods. Values of criteria have then been statistically analysed for all and separated data sets. Non-consistent outcomes come through this study. According to the Kruskal-Wallis test and RMSEs, PLS and SVM seem to be the best methods. According to uncertainties in laboratory analysis and ranking of methods, LR and EVO appear more robust and sustainable for concentration estimations. Conclusions are mostly independent of water matrices, weather conditions or concentrations investigated. PMID:27295626

  19. Combined experimental and quantum chemical studies on spectroscopic (FT-IR, FT-Raman, UV-Vis, and NMR) and structural characteristics of quinoline-5-carboxaldehyde

    NASA Astrophysics Data System (ADS)

    Kumru, Mustafa; Altun, Ahmet; Kocademir, Mustafa; Küçük, Vesile; Bardakçı, Tayyibe; Şaşmaz, İbrahim

    2016-12-01

    Comparative experimental and theoretical studies have been performed on the structure and spectral (FT-IR, FT-Raman, UV-Vis and NMR) features of quinoline-5-carboxaldehyde. Quantum chemical calculations have been carried out at Hartree-Fock and density functional B3LYP levels with the triple-zeta 6-311++G** basis set. Two stable conformers of quinoline-5-carboxaldehyde arising from the orientation of the carboxaldehyde moiety have been located at the room temperature. The energetic separation of these conformers is as small as 2.5 kcal/mol with a low transition barrier (around 9 kcal/mol). Therefore, these conformers are expected to coexist at the room temperature. Several molecular characteristics of quinoline-5-carboxaldehyde obtained through B3LYP and time-dependent B3LYP calculations, such as conformational stability, key geometry parameters, vibrational frequencies, IR and Raman intensities, UV-Vis vertical excitation energies and the corresponding oscillator strengths have been analyzed. The 1H and 13C NMR chemical shifts of quinoline-5-carboxaldehyde were also investigated.

  20. Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution.

    PubMed

    Höfener, Sebastian; Trumm, Michael; Koke, Carsten; Heuser, Johannes; Ekström, Ulf; Skerencak-Frech, Andrej; Schimmelpfennig, Bernd; Panak, Petra J

    2016-03-21

    We report a combined computational and experimental study to investigate the UV/vis spectra of 2,6-bis(5,6-dialkyl-1,2,4-triazin-3-yl)pyridine (BTP) ligands in solution. In order to study molecules in solution using theoretical methods, force-field parameters for the ligand-water interaction are adjusted to ab initio quantum chemical calculations. Based on these parameters, molecular dynamics (MD) simulations are carried out from which snapshots are extracted as input to quantum chemical excitation-energy calculations to obtain UV/vis spectra of BTP ligands in solution using time-dependent density functional theory (TDDFT) employing the Tamm-Dancoff approximation (TDA). The range-separated CAM-B3LYP functional is used to avoid large errors for charge-transfer states occurring in the electronic spectra. In order to study environment effects with theoretical methods, the frozen-density embedding scheme is applied. This computational procedure allows to obtain electronic spectra calculated at the (range-separated) DFT level of theory in solution, revealing solvatochromic shifts upon solvation of up to about 0.6 eV. Comparison to experimental data shows a significantly improved agreement compared to vacuum calculations and enables the analysis of relevant excitations for the line shape in solution. PMID:26907588

  1. Total absorption spectroscopy of the β decay of 76Ga

    NASA Astrophysics Data System (ADS)

    Dombos, A. C.; Fang, D.-L.; Spyrou, A.; Quinn, S. J.; Simon, A.; Brown, B. A.; Cooper, K.; Gehring, A. E.; Liddick, S. N.; Morrissey, D. J.; Naqvi, F.; Sumithrarachchi, C. S.; Zegers, R. G. T.

    2016-06-01

    The β decay of 76Ga was studied using the technique of total absorption spectroscopy for the first time. The experiment was performed at the National Superconducting Cyclotron Laboratory using the Summing NaI(Tl) detector. The extracted β -decay feeding intensity distribution and Gamow-Teller transition strength distribution are compared to shell-model calculations to help constrain nuclear matrix elements relevant to the neutrinoless double-β decay of 76Ge.

  2. 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.

  3. Reduced-background gas-phase absorption spectroscopy.

    PubMed

    Sweetser, J N; Trebino, R

    1998-08-15

    We propose and demonstrate a new method for single-shot multiplex absorption spectroscopy that permits enhanced sensitivity in the simultaneous measurement of multiple spectral lines in rapidly changing gas-phase media, such as turbulent flames. It uses an ultrashort laser pulse that propagates through the absorbing medium, for which the relevant absorption information resides in the free-induction decay that is trailing behind the transmitted pulse. Time gating out most of the transmitted pulse, but not the free-induction decay, enhances the relative fraction of light that contains absorption information when the spectrum is measured. This procedure reduces the background associated with the input light, thus enhancing detection sensitivity. PMID:18087501

  4. New NO donor ligands and complexes containing furfuryl or crown ether moiety: Syntheses, crystal structures and tautomerism in ortho-hydroxy substituted compounds as studied by UV-vis spectrophotometry

    NASA Astrophysics Data System (ADS)

    Şahin, Duygu; Koçoğlu, Serhat; Şener, Öznur; Şenol, Cemal; Dal, Hakan; Hökelek, Tuncer; Hayvalı, Zeliha

    2015-12-01

    NO donor ligands were prepared by the condensation of methoxy substituted salicylaldehyde with 5-methylfurfurylamine (1 and 2) and 4‧-aminobenzo-15-crown 5 (3-5). New crown ether ligands of Schiff base type (3-5) containing recognition sites for alkali metal and transition guest cations. Ni(II) complexes (1a-5a) have been synthesized with bidentate NO donor Schiff base ligands (1-5) with Ni(CH3COO)2.·4H2O. Monotopic crystalline 1:1 (Na+:ligand) sodium complexes (3b-5b) of the crown ether ligands were also prepared. Schiff bases (1-5) and complexes (1a-5a, 3b-5b) were characterized by elemental analyses, FT-IR, 1H-, 13C-NMR and mass spectroscopies. The crystal structures of 1, 1a and 2 were verified by X-ray diffraction analysis. The tautomeric equilibria (phenol-imine, O-H⋯N and keto-amine, O⋯H-N forms) have been systematically studied by using UV-vis spectrophotometry for the o-hydroxy substituted compounds (1-5). The UV-visible spectra of these ligands (1-5) were recorded and commented in polar, non-polar, acidic and basic media.

  5. Spectroscopy, calorimetry and molecular simulation studies on the interaction of catalase with copper ion.

    PubMed

    Hao, Fang; Jing, Mingyang; Zhao, Xingchen; Liu, Rutao

    2015-02-01

    In this research, the binding mechanism of Cu(2+) to bovine liver catalase (BLC) was studied by fluorescence spectroscopy, ultraviolet-visible (UV-vis) absorption spectroscopy, circular dichroism (CD) spectroscopy, isothermal titration calorimetry (ITC) and molecular docking methods. The cellar experiment was firstly carried out to investigate the inhibition effect of catalase. During the fluorescence quenching study, after correcting the inner filter effect (IFE), the fluorescence of BLC was found to be quenched by Cu(2+). The quenching mechanism was determined by fluorescence lifetime measurement, and was confirmed to be the dynamic mode. The secondary structure content of BLC was changed by the addition of Cu(2+), as revealed by UV-vis absorption and CD spectra, which further induces the decrease in BLC activity. Molecular simulation study indicates that Cu(2+) is located between two β-sheets and two random coils of BLC near to the heme group, and interacts with His 74 and Ser 113 residues near a hydrophilic area. The decrease of α-helix and the binding of His 74 are considered to be the major reason for the inhibition of BLC activity caused by Cu(2+). The ITC results indicate that the binding stoichiometry of Cu(2+) to catalase is 11.4. Moreover, the binding of Cu(2+) to BLC destroyed H-bonds, which was confirmed by the CD result. PMID:25618814

  6. Photoacoustic optical properties at UV, VIS, and near IR wavelengths for laboratory generated and winter time ambient urban aerosols

    NASA Astrophysics Data System (ADS)

    Gyawali, M.; Arnott, W. P.; Zaveri, R. A.; Song, C.; Moosmüller, H.; Liu, L.; Mishchenko, M. I.; Chen, L.-W. A.; Green, M. C.; Watson, J. G.; Chow, J. C.

    2012-03-01

    We present the laboratory and ambient photoacoustic (PA) measurement of aerosol light absorption coefficients at ultraviolet wavelength (i.e., 355 nm) and compare with measurements at 405, 532, 870, and 1047 nm. Simultaneous measurements of aerosol light scattering coefficients were achieved by the integrating reciprocal nephelometer within the PA's acoustic resonator. Absorption and scattering measurements were carried out for various laboratory-generated aerosols, including salt, incense, and kerosene soot to evaluate the instrument calibration and gain insight on the spectral dependence of aerosol light absorption and scattering. Ambient measurements were obtained in Reno, Nevada, between 18 December 2009 and 18 January 2010. The measurement period included days with and without strong ground level temperature inversions, corresponding to highly polluted (freshly emitted aerosols) and relatively clean (aged aerosols) conditions. Particulate matter (PM) concentrations were measured and analyzed with other tracers of traffic emissions. The temperature inversion episodes caused very high concentration of PM2.5 and PM10 (particulate matter with aerodynamic diameters less than 2.5 μm and 10 μm, respectively) and gaseous pollutants: carbon monoxide (CO), nitric oxide (NO), and nitrogen dioxide (NO2). The diurnal change of absorption and scattering coefficients during the polluted (inversion) days increased approximately by a factor of two for all wavelengths compared to the clean days. The spectral variation in aerosol absorption coefficients indicated a significant amount of absorbing aerosol from traffic emissions and residential wood burning. The analysis of single scattering albedo (SSA), Ångström exponent of absorption (AEA), and Ångström exponent of scattering (AES) for clean and polluted days provides evidences that the aerosol aging and coating process is suppressed by strong temperature inversion under cloudy conditions. In general, measured UV

  7. Photoacoustic optical properties at UV, VIS, and near IR wavelengths for laboratory generated and winter time ambient urban aerosols

    SciTech Connect

    Gyawali, Madhu S.; Arnott, W. Patrick; Zaveri, Rahul A.; Song, Chen; Moosmuller, H.; Liu, Li; Mishchenko, M.; Chen, L-W A.; Green, M.; Watson, J. G.; Chow, J. C.

    2012-03-08

    We present the laboratory and ambient photoacoustic (PA) measurement of aerosol light absorption coefficients at ultraviolet wavelength (i.e., 355 nm) and compare with measurements at 405, 532, 870, and 1047 nm. Simultaneous measurements of aerosol light scattering coefficients were achieved by the integrating reciprocal nephelometer within the PA's acoustic resonator. Absorption and scattering measurements were carried out for various laboratory generated aerosols, including salt, incense, and kerosene soot to evaluate the instrument calibration and gain insight on the spectral dependence of aerosol light absorption and scattering. Ambient measurements were obtained in Reno, Nevada, between 18 December 2009 and 18 January 2010. The measurement period included days with and without strong ground level temperature inversions, corresponding to highly polluted (freshly emitted aerosols) and relatively clean (aged aerosols) conditions. Particulate matter (PM) concentrations were measured and analyzed with other tracers of traffic emissions. The temperature inversion episodes caused very high concentration of PM{sub 2.5} and PM{sub 10} (particulate matter with aerodynamic diameters less than 2.5 {mu}m and 10 {mu}m, respectively) and gaseous pollutants: carbon monoxide (CO), nitric oxide (NO), and nitrogen dioxide (NO{sub 2}). The diurnal change of absorption and scattering coefficients during the polluted (inversion) days increased approximately by a factor of two for all wavelengths compared to the clean days. The spectral variation in aerosol absorption coefficients indicated a significant amount of absorbing aerosol from traffic emissions and residential wood burning. The analysis of single scattering albedo (SSA), Angstrom exponent of absorption (AEA), and Angstrom exponent of scattering (AES) for clean and polluted days provides evidences that the aerosol aging and coating process is suppressed by strong temperature inversion under cloudy conditions. In general

  8. Photoacoustic Optical Properties at UV, VIS, and near IR Wavelengths for Laboratory Generated and Winter Time Ambient Urban Aerosols

    NASA Technical Reports Server (NTRS)

    Gyawali, M.; Arnott, W. P.; Zaveri, R. A.; Song, C.; Moosmuller, H.; Liu, L.; Mishchenko, M. I.; Chen, L.-W.A.; Green, M. C.; Watson, J. G.; Chow, J. C.

    2012-01-01

    We present the laboratory and ambient photoacoustic (PA) measurement of aerosol light absorption coefficients at ultraviolet wavelength (i.e., 355 nm) and compare with measurements at 405, 532, 870, and 1047 nm. Simultaneous measurements of aerosol light scattering coefficients were achieved by the integrating reciprocal nephelometer within the PA's acoustic resonator. Absorption and scattering measurements were carried out for various laboratory generated aerosols, including salt, incense, and kerosene soot to evaluate the instrument calibration and gain insight on the spectral dependence of aerosol light absorption and scattering. Ambient measurements were obtained in Reno, Nevada, between 18 December 2009 and 18 January 2010. The measurement period included days with and without strong ground level temperature inversions, corresponding to highly polluted (freshly emitted aerosols) and relatively clean (aged aerosols) conditions. Particulate matter (PM) concentrations were measured and analyzed with other tracers of traffic emissions. The temperature inversion episodes caused very high concentration of PM (sub 2.5) and PM( sub 10) (particulate matter with aerodynamic diameters less than 2.5 micrometers and 10 micrometers, respectively) and gaseous pollutants: carbon monoxide (CO), nitric oxide (NO), and nitrogen dioxide (NO2). The diurnal change of absorption and scattering coefficients during the polluted (inversion) days increased approximately by a factor of two for all wavelengths compared to the clean days. The spectral variation in aerosol absorption coefficients indicated a significant amount of absorbing aerosol from traffic emissions and residential wood burning. The analysis of single scattering albedo (SSA), Angstrom exponent of absorption (AEA), and Angstrom exponent of scattering (AES) for clean and polluted days provides evidences that the aerosol aging and coating process is suppressed by strong temperature inversion under cloudy conditions. In

  9. Biochemical applications of surface-enhanced infrared absorption spectroscopy

    PubMed Central

    Heberle, Joachim

    2007-01-01

    An overview is presented on the application of surface-enhanced infrared absorption (SEIRA) spectroscopy to biochemical problems. Use of SEIRA results in high surface sensitivity by enhancing the signal of the adsorbed molecule by approximately two orders of magnitude and has the potential to enable new studies, from fundamental aspects to applied sciences. This report surveys studies of DNA and nucleic acid adsorption to gold surfaces, development of immunoassays, electron transfer between metal electrodes and proteins, and protein–protein interactions. Because signal enhancement in SEIRA uses surface properties of the nano-structured metal, the biomaterial must be tethered to the metal without hampering its functionality. Because many biochemical reactions proceed vectorially, their functionality depends on proper orientation of the biomaterial. Thus, surface-modification techniques are addressed that enable control of the proper orientation of proteins on the metal surface. Figure Surface enhanced infrared absorption spectroscopy (SEIRAS) on the studies of tethered protein monolayer (cytochrome c oxidase and cytochrome c) on gold substrate (left), and its potential induced surface enhanced infrared difference absorption (SEIDA) spectrum PMID:17242890

  10. APPLICATION OF ABSORPTION SPECTROSCOPY TO ACTINIDE PROCESS ANALYSIS AND MONITORING

    SciTech Connect

    Lascola, R.; Sharma, V.

    2010-06-03

    The characteristic strong colors of aqueous actinide solutions form the basis of analytical techniques for actinides based on absorption spectroscopy. Colorimetric measurements of samples from processing activities have been used for at least half a century. This seemingly mature technology has been recently revitalized by developments in chemometric data analysis. Where reliable measurements could formerly only be obtained under well-defined conditions, modern methods are robust with respect to variations in acidity, concentration of complexants and spectral interferents, and temperature. This paper describes two examples of the use of process absorption spectroscopy for Pu analysis at the Savannah River Site, in Aiken, SC. In one example, custom optical filters allow accurate colorimetric measurements of Pu in a stream with rapid nitric acid variation. The second example demonstrates simultaneous measurement of Pu and U by chemometric treatment of absorption spectra. The paper concludes with a description of the use of these analyzers to supplement existing technologies in nuclear materials monitoring in processing, reprocessing, and storage facilities.

  11. Pathlength determination for gas in scattering media absorption spectroscopy.

    PubMed

    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

  12. 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

  13. Study on the elemental mercury absorption cross section based on differential optical absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Zheng, Haiming; Yao, Penghui

    2015-08-01

    With the method of ultraviolet absorption spectrum, the exact absorption cross-section with the light source of the low-pressure mercury lamp was determined, during which the optimum wavelength for mercury concentrations inversion was 253.69 nm, the highest detection limit was 0.177 μg/cm3, and the lowest detection limit was 0.034 μg/cm3. Furthermore, based on the differential optical absorption spectroscopy(DOAS), the relationship between the integral parameters (IP) and the concentration as well as the signal-noise ration (SNR) under the conditions of gas flow was determined and the lowest detection limit was figured out to be 0.03524 μg/cm3, providing a method of DOAS to de-noise through the comparison between the mercury concentration values produced by DOAS and that produced by the wavelet de-noising method (db5). It turned out that the differential optical absorption spectroscopy had a strong anti-interference ability, while the wavelet de-noising method was not suitable for measuring the trace concentration change.

  14. Photoacoustic optical properties at UV, VIS, and near IR wavelengths for laboratory generated and winter time ambient urban aerosols

    NASA Astrophysics Data System (ADS)

    Gyawali, M.; Arnott, W. P.; Zaveri, R. A.; Song, C.; Moosmüller, H.; Liu, L.; Mishchenko, M. I.; Chen, L.-W. A.; Green, M. C.; Watson, J. G.; Chow, J. C.

    2011-09-01

    We present the first laboratory and ambient photoacoustic (PA) measurement of aerosol light absorption coefficients at ultraviolet (UV) wavelength (i.e. 355 nm) and compare with measurements at 405, 532, 870, and 1047 nm. Simultaneous measurements of aerosol light scattering coefficients were achieved by the integrating reciprocal nephelometer within the PA';s acoustic resonator. Absorption and scattering measurements were carried out for various laboratory-generated aerosols, including salt, incense, and kerosene soot to evaluate the instrument calibration and gain insight on the spectral dependence of aerosol light absorption and scattering. Exact T-matrix method calculations were used to model the absorption and scattering characteristics of fractal-like agglomerates of different compactness and varying number of monomers. With these calculations, we attempted to estimate the number of monomers and fractal dimension of laboratory generated kerosene soot. Ambient measurements were obtained in Reno, Nevada, between 18 December 2009, and 18 January 2010. The measurement period included days with and without strong ground level temperature inversions, corresponding to highly polluted (freshly emitted aerosols) and relatively clean (aged aerosols) conditions. Particulate matter (PM) concentrations were measured and analyzed with other tracers of traffic emissions. The temperature inversion episodes caused very high concentration of PM2.5 and PM10 (particulate matter with aerodynamic diameters less than 2.5 μm and 10 μm, respectively) and gaseous pollutants: carbon monoxide (CO), nitric oxide (NO), and nitrogen dioxide (NO2). The diurnal change of absorption and scattering coefficients during the polluted (inversion) days increased approximately by a factor of two for all wavelengths compared to the clean days. The spectral variation in aerosol absorption coefficients indicated a significant amount of absorbing aerosol from traffic emissions and residential wood

  15. X-ray absorption spectroscopy of liquid surface

    NASA Astrophysics Data System (ADS)

    Watanabe, Iwao; Tanida, Hajime; Kawauchi, Sigehiro; Harada, Makoto; Nomura, Masaharu

    1997-09-01

    An apparatus has been constructed for x-ray absorption spectroscopy of elements at air/aqueous solution interface. Its surface sensitivity is gained from glancing incidence of synchrotron radiation under total reflection condition. The absorption is detected by total conversion He ion-yield method. This apparatus was operated at the beam line 7C of Photon Factory, where the incident photon beam comes from a sagittal focus double-crystal monochromator via a 70-cm-long bent mirror. The mirror focuses the beam vertically and changes the beam direction downward by 1 mrad to irradiate solution surface. The essential requirement of this technique, ripple-free liquid surface at accurate position, was attained by introducing a trough on a floating boat, continuous surface level monitoring, and an automatic Z-stage control. The x-ray absorption edge jump demonstrated that surface concentration of bromide ion follows the Langmuir type adsorption for tetraalkylammonuim bromide solution. By comparing the jump values for surface-active and -inactive bromide salt solutions, the detecting depth of the present technique was determined to be 8.8 nm. An extended x-ray absorption fine structure analysis of bromide ion segregated to the surface by stearyltrimethylammonium cation indicated that its solvation structure is different from that of bulk.

  16. Diagnostic potential of cosmic-neutrino absorption spectroscopy

    SciTech Connect

    Barenboim, Gabriela; Mena Requejo, Olga; Quigg, Chris; /Fermilab

    2004-12-01

    Annihilation of extremely energetic cosmic neutrinos on the relic-neutrino background can give rise to absorption lines at energies corresponding to formation of the electroweak gauge boson Z{sup 0}. The positions of the absorption dips are set by the masses of the relic neutrinos. Suitably intense sources of extremely energetic (10{sup 21} - 10{sup 25}-eV) cosmic neutrinos might therefore enable the determination of the absolute neutrino masses and the flavor composition of the mass eigenstates. Several factors--other than neutrino mass and composition--distort the absorption lines, however. We analyze the influence of the time-evolution of the relic-neutrino density and the consequences of neutrino decay. We consider the sensitivity of the lineshape to the age and character of extremely energetic neutrino sources, and to the thermal history of the Universe, reflected in the expansion rate. We take into account Fermi motion arising from the thermal distribution of the relic-neutrino gas. We also note the implications of Dirac vs. Majorana relics, and briefly consider unconventional neutrino histories. We ask what kinds of external information would enhance the potential of cosmic-neutrino absorption spectroscopy, and estimate the sensitivity required to make the technique a reality.

  17. Operando X-ray absorption and infrared fuel cell spectroscopy

    SciTech Connect

    Lewis, Emily A.; Kendrick, Ian; Jia, Qingying; Grice, Corey; Segre, Carlo U.; Smotkin, Eugene S.

    2011-11-17

    A polymer electrolyte fuel cell enables operando X-ray absorption and infrared spectroscopy of the membrane electrode assembly catalytic layer with flowing fuel and air streams at controlled temperature. Time-dependent X-ray absorption near edge structure spectra of the Pt and Ni edge of Pt based catalysts of an air-breathing cathode show that catalyst restructuring, after a potential step, has time constants from minutes to hours. The infrared Stark tuning plots of CO adsorbed on Pt at 100, 200, 300 and 400 mV vs. hydrogen reference electrode were obtained. The Stark tuning plots of CO adsorbed at 400 mV exhibit a precipitous drop in frequency coincident with the adsorption potential. The turn-down potential decreases relative to the adsorption potential and is approximately constant after 300 mV. These Stark tuning characteristics are attributed to potential dependent adsorption site selection by CO and competitive adsorption processes.

  18. 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.

  19. 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

  20. Fingerprints of polycyclic aromatic hydrocarbons (PAHs) in infrared absorption spectroscopy.

    PubMed

    Tommasini, Matteo; Lucotti, Andrea; Alfè, Michela; Ciajolo, Anna; Zerbi, Giuseppe

    2016-01-01

    We have analyzed a set of 51 PAHs whose structures have been hypothesized from mass spectrometry data collected on samples extracted from carbon particles of combustion origin. We have obtained relationships between infrared absorption signals in the fingerprint region (mid-IR) and the chemical structures of PAHs, thus proving the potential of IR spectroscopy for the characterization of the molecular structure of aromatic combustion products. The results obtained here for the spectroscopic characterization of PAHs can be also of interest in Materials Science and Astrophysics. PMID:26208268

  1. Spatially resolved concentration measurements based on backscatter absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Wang, Ze; Sanders, Scott T.; Robinson, Michael A.

    2016-06-01

    We demonstrate the feasibility of spatially resolved measurements of gas properties using direct absorption spectroscopy in conjunction with backscattered signals. We report a 1-D distribution of H2O mole fraction with a spatial resolution of 5 mm. The peak and average discrepancy between the measured and expected mole fraction are 21.1 and 8.0 %, respectively. The demonstration experiment is related to a diesel aftertreatment system; a selective catalytic reduction brick made of cordierite is used. The brick causes volume scattering interference; advanced baseline fitting based on a genetic algorithm is used to reduce the effects of this interference by a factor of 2.3.

  2. Fingerprints of polycyclic aromatic hydrocarbons (PAHs) in infrared absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Tommasini, Matteo; Lucotti, Andrea; Alfè, Michela; Ciajolo, Anna; Zerbi, Giuseppe

    2016-01-01

    We have analyzed a set of 51 PAHs whose structures have been hypothesized from mass spectrometry data collected on samples extracted from carbon particles of combustion origin. We have obtained relationships between infrared absorption signals in the fingerprint region (mid-IR) and the chemical structures of PAHs, thus proving the potential of IR spectroscopy for the characterization of the molecular structure of aromatic combustion products. The results obtained here for the spectroscopic characterization of PAHs can be also of interest in Materials Science and Astrophysics.

  3. Ion pair-based liquid-phase microextraction combined with cuvetteless UV-vis micro-spectrophotometry as a miniaturized assay for monitoring ammonia in waters.

    PubMed

    Senra-Ferreiro, Sonia; Pena-Pereira, Francisco; Costas-Mora, Isabel; Romero, Vanesa; Lavilla, Isela; Bendicho, Carlos

    2011-09-15

    A miniaturized method based on liquid-phase microextraction (LPME) in combination with microvolume UV-vis spectrophotometry for monitoring ammonia in waters is proposed. The methodology is based on the extraction of the ion pair formed between the blue indophenol obtained according to the Berthelot reaction and a quaternary ammonium salt into a microvolume of organic solvent. Experimental parameters affecting the LPME performance such as type and concentration of the quaternary ammonium ion salt required to form the ion pair, type and volume of extractant solvent, effect of disperser solvent, ionic strength and extraction time, were optimized. A detection limit of 5.0 μg L(-1) ammonia and an enrichment factor of 30 can be attained after a microextraction time of 4 min. The repeatability, expressed as relative standard deviation, was 7.6% (n=7). The proposed method can be successfully applied to the determination of trace amounts of ammonia in several environmental water samples. PMID:21807208

  4. Indole-containing new types of dyes and their UV-vis and NMR spectra and electronic structures: Experimental and theoretical study

    NASA Astrophysics Data System (ADS)

    Kuzu, Burak; Menges, Nurettin

    2016-06-01

    Indole containing dyes were synthesized via a simple method with high yield. These molecules have different colors and UV-vis spectra of them were recorded. Impact of solvents on absorbances was investigated and it was observed that basic solvent such as DMF and pyridine have blue shift. TD-DFT calculations were done and results were compared with experimental data. NMR data of molecules were analyzed and tautomeric forms of colorants and their ratio were determined. It was find out that two tautomers might be formed in solution, called indole and indolenine form. HOMO-LUMO and energy gaps were calculated and plotted. Furthermore, molecular electrostatic potentials were simulated to find out electrophilic and nucleophilic regions.

  5. Liquid chromatographic analysis of Hg(II) binding by thiol-rich peptides using both UV-vis and electrochemical detection.

    PubMed

    Dago, Angela; González-García, Olga; Ariño, Cristina; Díaz-Cruz, José Manuel; Esteban, Miquel

    2009-09-25

    An existing method for HPLC determination of thiol-containing peptides has been successfully adapted to the analysis of mixtures of glutathione (GSH) and some related peptides with their Hg(II) complexes as a first approach to the study of phytochelatin extracts. The separation was achieved in a C18 column with a mobile phase of 0.1% trifluoroacetic acid (TFA) and 0.1% TFA/acetonitrile. Non-derivative UV-vis detection at 202 nm used in the original method has been complemented with amperometric detection at 1.2 V on glassy carbon electrode. Two different Hg(II)-GSH complexes were observed by both detection modes and confirmed by mass spectrometry. PMID:19700167

  6. Inductively coupled plasma mass spectrometry in comparison with neutron activation and ion chromatography with UV/VIS detection for the determination of lanthanides in plant materials.

    PubMed

    Bulska, Ewa; Danko, Bożena; Dybczyński, Rajmund S; Krata, Agnieszka; Kulisa, Krzysztof; Samczyński, Zbigniew; Wojciechowski, Marcin

    2012-08-15

    Analytical performance of inductively coupled plasma mass spectrometry (ICP-MS) for determination of lanthanides in plant materials was investigated and compared with neutron activation analysis (NAA) as well as ion chromatography (IC) with UV-VIS detection. Two sample preparation protocols were tested: (i) microwave assisted digestion by concentrated nitric acid; (ii) microwave digestion involving silica and fluoride removal, followed by the selective and quantitative lanthanides group separation from the plant matrix. Several Certified Reference Materials (CRM) of plant origin were used for the evaluation of the accuracy of the applied analytical procedures. The consistency of results, obtained by various methods, enabled to establish the tentative recommended values (TRV) for several missing elements in one of CRMs. The ICP-MS, due to its very high sensitivity, has the potential to contribute to this aim. The discrepancy of the results obtained by various methods was discussed in a view of possible matrix effects related to the composition of investigated materials. PMID:22841084

  7. Molecular structure analysis and spectroscopic characterization of carbimazole with experimental (FT-IR, FT-Raman and UV-Vis) techniques and quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Gnanasambandan, T.; Gunasekaran, S.; Seshadri, S.

    2013-11-01

    The complete vibrational assignment and analysis of the fundamental modes of carbimazole (CBZ) was carried out using the experimental FTIR, FT-Raman and UV-Vis data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically for the optimized geometry of the compound from the DFT-B3LYP gradient calculations employing 6-31G(d,p) and 6-311++G(d,p) basis sets. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear properties such as electric dipole moment and first hyperpolarizability of CBZ have been computed using B3LYP quantum chemical calculation. Finally, the Mulliken population analysis on atomic charges of the title compound has been calculated.

  8. Spectroscopic (FT-IR, Raman, NMR and UV-vis.) and quantum chemical investigations of (E)-3-[4-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one

    NASA Astrophysics Data System (ADS)

    Abbas, Asghar; Gökce, Halil; Bahçeli, Semiha; Naseer, Muhammad Moazzam

    2014-10-01

    In this study, the molecular structure and vibrational and electronic transition spectra and 1H and 13C NMR chemical shift values (gas phase and in chloroform solvent), HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic properties and Mulliken atomic charges of (E)-3-[4-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one molecule, C20H22O2, which has many biological activities have been calculated using the DFT/B3LYP method with 6-311++G(d,p) basis set in the ground state. The obtained results indicate a good harmony among the calculated and the experimental FT-IR, Raman, UV-vis. (in methanol solvent) and 1H and 13C NMR (in chloroform-d solvent) spectra of the mentioned compound.

  9. Detection of roasted and ground coffee adulteration by HPLC and by amperometric and by post-column derivatization UV-Vis detection.

    PubMed

    Domingues, Diego S; Pauli, Elis D; de Abreu, Julia E M; Massura, Francys W; Cristiano, Valderi; Santos, Maria J; Nixdorf, Suzana L

    2014-03-01

    Coffee is one of the most consumed beverages in the world. Due to its commercial importance, the detection of impurities and foreign matters has been a constant concern in fraud verification, especially because it is difficult to percept adulterations with the naked eye in samples of roasted and ground coffee. In Brazil, the most common additions are roasted materials, such as husks, sticks, corn, wheat middling, soybean, and more recently - acai palm seeds. The performance and correlation of two chromatographic methods, HPLC-HPAEC-PAD and post-column derivatization HPLC-UV-Vis, were compared for carbohydrate analysis in coffee samples. To verify the correlation between the two methods, the principal component analysis for the same mix of triticale and acai seeds in different proportions with coffee was employed. The performance for detecting adulterations in roasted and ground coffee of the two methods was compared. PMID:24176354

  10. Indole-containing new types of dyes and their UV-vis and NMR spectra and electronic structures: Experimental and theoretical study.

    PubMed

    Kuzu, Burak; Menges, Nurettin

    2016-06-01

    Indole containing dyes were synthesized via a simple method with high yield. These molecules have different colors and UV-vis spectra of them were recorded. Impact of solvents on absorbances was investigated and it was observed that basic solvent such as DMF and pyridine have blue shift. TD-DFT calculations were done and results were compared with experimental data. NMR data of molecules were analyzed and tautomeric forms of colorants and their ratio were determined. It was find out that two tautomers might be formed in solution, called indole and indolenine form. HOMO-LUMO and energy gaps were calculated and plotted. Furthermore, molecular electrostatic potentials were simulated to find out electrophilic and nucleophilic regions. PMID:26985875

  11. Ultrasound-assisted emulsification microextraction with simultaneous derivatization coupled to fibre optics-based cuvetteless UV-vis micro-spectrophotometry for formaldehyde determination in cosmetic samples.

    PubMed

    Lavilla, Isela; Cabaleiro, Noelia; Pena, Francisco; de la Calle, Inmaculada; Bendicho, Carlos

    2010-07-26

    In this work, ultrasound-assisted emulsification microextraction in combination with fibre optics-based cuvetteless UV-vis micro-spectrophotometry has been proposed as a novel method for the determination of formaldehyde in water-based cosmetics such as shampoo, conditioner and shower gel. The use of a powerful cup-horn sonoreactor allows simultaneous extraction and derivatization of the samples without any pre-treatment. The type and volume of organic extractant solvent, need for a disperser solvent, sonication conditions (sonication time and amplitude), ionic strength and centrifuging time have been carefully studied. Matrix effects were also evaluated. The European official method for quantification of formaldehyde in cosmetic products was used for comparison purposes. An important improvement in sensitivity and sample throughput as well as miniaturization was achieved. A limit of detection of 0.02 microg g(-1) of formaldehyde and a repeatability expressed as relative standard deviation of 5.9% were obtained. PMID:20638500

  12. One-pot synthesis, structural characterization, UV-Vis and electrochemical analyses of new Schiff base complexes of Fe(III), Ni(II) and Cu(II)

    NASA Astrophysics Data System (ADS)

    Back, Davi Fernando; de Oliveira, Gelson Manzoni; Fontana, Liniquer Andre; Ramão, Brenda Fiorin; Roman, Daiane; Iglesias, Bernardo Almeida

    2015-11-01

    The complexes [Ni(Pyr2tetam-2H)]·2H2O (1) (Pyr2tetam = (pyridoxyl)2-N1,N4-triethylenetetramine), [Fe(Pyr2tetam-2H)](ClO4)·H2O (2) and [Cu(Pyrtetam-H)](ClO4) (3) (Pyrtetam = pyridoxyl-N1-triethylenetetramine) were obtained through one pot reactions of triethylenetetramine, pyridoxal chloridrate, triethylamine and the metal salts Ni(ClO4)2·6H2O, Fe(ClO4)2·6H2O and Cu(ClO4)2·6H2O. In complexes 1 and 2 the metal centers present a distorted octahedral coordination, while complex 3 shows a square pyramidal configuration. The structures were characterized through X-ray diffractometry, IR and UV-Vis spectra. Cyclic voltammograms of the title compounds are also presented and discussed.

  13. Self-assembly of nitrogen-doped carbon nanoparticles: a new ratiometric UV-vis optical sensor for the highly sensitive and selective detection of Hg(2+) in aqueous solution.

    PubMed

    Ruan, Yudi; Wu, Lie; Jiang, Xiue

    2016-05-23

    Water-soluble nitrogen-doped carbon nanoparticles (N-CNPs) prepared by the one-step hydrothermal treatment of uric acid were found to show ratiometric changes in their UV-vis spectra due to Hg(2+)-mediated self-assembly. For the first time, such a property was developed into a UV-vis optical sensor for detecting Hg(2+) in aqueous solutions with high sensitively and selectively (detection limit = 1.4 nM). More importantly, this novel sensor exhibits a higher linear sensitivity over a wider concentration range compared with the fluorescence sensor based on the same N-CNPs. This work opens an exciting new avenue to explore the use of carbon nanoparticles in constructing UV-vis optical sensors for the detection of metal ions and the use of carbon nanoparticles as a new building block to self-assemble into superlattices. PMID:27109583

  14. Effect of fungal mycelia on the HPLC-UV and UV-vis spectrophotometric assessment of mycelium-bound epoxide hydrolase using glycidyl phenyl ether.

    PubMed

    Dolcet, Marta M; Torres, Mercè; Canela, Ramon

    2016-06-25

    The use of mycelia as biocatalysts has technical and economic advantages. However, there are several difficulties in obtaining accurate results in mycelium-catalysed reactions. Firstly, sample extraction, indispensable because of the presence of mycelia, can bring into the extract components with a similar structure to that of the analyte of interest; secondly, mycelia can influence the recovery of the analyte. We prepared calibration standards of 3-phenoxy-1,2-propanediol (PPD) in the pure solvent and in the presence of mycelia (spiked before or after extraction) from five fungi (Aspergillus niger, Aspergillus tubingensis, Penicillium aurantiogriseum, Penicillium sp. and Aspergillus terreus). The quantification of PPD was carried out by HPLC-UV and UV-vis spectrophotometry. The manuscript shows that the last method is as accurate as the HPLC method. However, the colorimetric method led to a higher data throughput, which allowed the study of more samples in a shorter time. Matrix effects were evaluated visually from the plotted calibration data and statistically by simultaneously comparing the intercept and slope of calibration curves performed with solvent, post-extraction spiked standards and pre-extraction spiked standards. Significant differences were found between the post- and pre-extraction spiked matrix-matched functions. Pre-extraction spiked matrix-matched functions based on A. tubingensis mycelia, selected as the reference, were validated and used to compensate for low recoveries. These validated functions were successfully applied to the quantification of PPD achieved during the hydrolysis of glycidyl phenyl ether by mycelium-bound epoxide hydrolases and equivalent hydrolysis yields were determined by HPLC-UV and UV-vis spectrophotometry. This study may serve as starting point to implement matrix effects evaluation when mycelium-bound epoxide hydrolases are studied. PMID:26902669

  15. A UV-vis study of the effects of alcohols on formation and stability of Mn(por)(O)(OAc) complexes

    NASA Astrophysics Data System (ADS)

    Mohajer, Daryoush; Jahanbani, Maryam

    2012-06-01

    Interactions of three different (acetato) (tetraarylporphyrinato) manganese (III) MnIII(por) with tetra-n-butylammonium hydrogen monopersulfate (n-Bu4NHSO5), in the presence of excess tetra-n-butylammonium acetate (n-Bu4NOAc) and in the absence or presence of various alcohols (alcohols = CH3OH, C2H5OH, i-C3H7OH, t-C4H9OH) in CH2Cl2, were monitored by their UV-vis spectral changes, under identical conditions, at room temperature. (Acetato) (tetrakispentafluorophenylporphyrinato) manganese (III) MnIII(tpfpp)(OAc) and (acetato) (tetramesitylporphyrinato) manganese (III) MnIII(tmp)(OAc) produced their corresponding high valent Mn(tpfpp)(O)(OAc) and Mn(tmp)(O)(OAc) both in the absence or presence of alcohols. Whereas, (acetato) (tetraphenylporphyrinato) manganese (III) MnIII(tpp)(OAc) only generated Mn(tpp)(O)(OAc) in the presence of less bulky alcohols. In the absence of alcohols or in the presence of t-C4H9OH, the UV-vis spectra displayed a very weak sign of formation of Mn(tpp)(O)(OAc) complex. It was observed that alcohols generally increased the rate of formation of Mn-oxo species in accordance with their acidity or hydrogen bonding strength, and enhanced the stability of Mn-oxo complexes, as their size increases. Attempts are made to explain these effects. A mechanistic scheme is also suggested for the decomposition of HSO5- to O2 and HSO4-, through the formation and dimerization of Mn-oxo species.

  16. Analysis of anthocyanins in commercial fruit juices by using nano-liquid chromatography-electrospray-mass spectrometry and high-performance liquid chromatography with UV-vis detector.

    PubMed

    Fanali, Chiara; Dugo, Laura; D'Orazio, Giovanni; Lirangi, Melania; Dachà, Marina; Dugo, Paola; Mondello, Luigi

    2011-01-01

    Nano-LC and conventional HPLC techniques were applied for the analysis of anthocyanins present in commercial fruit juices using a capillary column of 100 μm id and a 2.1 mm id narrow-bore C(18) column. Analytes were detected by UV-Vis at 518 nm and ESI-ion trap MS with HPLC and nano-LC, respectively. Commercial blueberry juice (14 anthocyanins detected) was used to optimize chromatographic separation of analytes and other analysis parameters. Qualitative identification of anthocyanins was performed by comparing the recorded mass spectral data with those of published papers. The use of the same mobile phase composition in both techniques revealed that the miniaturized method exhibited shorter analysis time and higher sensitivity than narrow-bore chromatography. Good intra-day and day-to-day precision of retention time was obtained in both methods with values of RSD less than 3.4 and 0.8% for nano-LC and HPLC, respectively. Quantitative analysis was performed by external standard curve calibration of cyanidin-3-O-glucoside standard. Calibration curves were linear in the concentration ranges studied, 0.1-50 and 6-50 μg/mL for HPLC-UV/Vis and nano-LC-MS, respectively. LOD and LOQ values were good for both methods. In addition to commercial blueberry juice, qualitative and quantitative analysis of other juices (e.g. raspberry, sweet cherry and pomegranate) was performed. The optimized nano-LC-MS method allowed an easy and selective identification and quantification of anthocyanins in commercial fruit juices; it offered good results, shorter analysis time and reduced mobile phase volume with respect to narrow-bore HPLC. PMID:21246720

  17. Experimental (FT-IR, FT-Raman, UV-Vis, 1H and 13C NMR) and computational (density functional theory) studies on 3-bromophenylboronic acid

    NASA Astrophysics Data System (ADS)

    Karabacak, M.; Kose, E.; Atac, A.; Sas, E. B.; Asiri, A. M.; Kurt, M.

    2014-11-01

    Structurally, boronic acids are trivalent boron-containing organic compounds that possess one alkyl substituent (i.e., C-Br bond) and two hydroxyl groups to fill the remaining valences on the boron atom. We studied 3-bromophenylboronic acid (3BrPBA); a derivative of boronic acid. This study includes the experimental (FT-IR, FT-Raman, 1H and 13C NMR, UV-Vis) techniques and theoretical (DFT-density functional theory) calculations. The experimental data are recorded, FT-IR (4000-400 cm-1) and FT-Raman spectra (3500-10 cm-1) in the solid phase. 1H and 13C NMR spectra are recorded in DMSO solution. UV-Vis spectrum is recorded in the range of 200-400 nm for each solution (in ethanol and water). The theoretical calculations are computed DFT/B3LYP/6-311++G(d,p) basis set. The optimum geometry is also obtained from inside for possible four conformers using according to position of hydrogen atoms after the scan coordinate of these structures. The fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and parallel quantum solutions (PQS) program. 1H and 13C NMR chemical shifts are racked on by using the gauge-invariant atomic orbital (GIAO) method. The time-dependent density functional theory (TD-DFT) is used to find HOMO and LUMO energies, excitation energies, oscillator strengths. The density of state of the studied molecule is investigated as total and partial density of state (TDOS and PDOS) and overlap population density of state (OPDOS or COOP) diagrams have been presented. Besides, frontier molecular orbitals (FMOs), molecular electrostatic potential surface (MEPs) and thermodynamic properties are performed. At the end of this work, the results are ensured beneficial for the literature contribution.

  18. Monitoring PVD metal vapors using laser absorption spectroscopy

    SciTech Connect

    Braun, D.G.; Anklam, T.M.; Berzins, L.V.; Hagans, K.G.

    1994-04-01

    Laser absorption spectroscopy (LAS) has been used by the Atomic Vapor Laser Isotope Separation (AVLIS) program for over 10 years to monitor the co-vaporization of uranium and iron in its separators. During that time, LAS has proven to be an accurate and reliable method to monitor both the density and composition of the vapor. It has distinct advantages over other rate monitors, in that it is completely non-obtrusive to the vaporization process and its accuracy is unaffected by the duration of the run. Additionally, the LAS diagnostic has been incorporated into a very successful process control system. LAS requires only a line of sight through the vacuum chamber, as all hardware is external to the vessel. The laser is swept in frequency through an absorption line of interest. In the process a baseline is established, and the line integrated density is determined from the absorption profile. The measurement requires no hardware calibration. Through a proper choice of the atomic transition, a wide range of elements and densities have been monitored (e.g. nickel, iron, cerium and gadolinium). A great deal of information about the vapor plume can be obtained from the measured absorption profiles. By monitoring different species at the same location, the composition of the vapor is measured in real time. By measuring the same density at different locations, the spatial profile of the vapor plume is determined. The shape of the absorption profile is used to obtain the flow speed of the vapor. Finally, all of the above information is used evaluate the total vaporization rate.

  19. Evaluation of a ferroelectric tunnel junction by ultraviolet-visible absorption using a removable liquid electrode.

    PubMed

    Lee, Hong-Sub; Kang, Kyung-Mun; Yeom, Geun Young; Park, Hyung-Ho

    2016-05-27

    Ferroelectric memristors offer a significant alternative to their redox-based analogs in resistive random access memory because a ferroelectric tunnel junction (FTJ) exhibits a memristive effect that induces resistive switching (RS) regardless of the operating current level. This RS results from a change in the ferroelectric polarization direction, allowing the FTJ to overcome the restriction encountered in redox-based memristors. Herein, the memristive effect of an FTJ was investigated by ultraviolet-visible (UV-Vis) absorption spectroscopy using a removable mercury (Hg) top electrode (TE), BaTiO3 (BTO) ferroelectric tunnel layer, La0.7Sr0.3MnO3 (LSMO) semiconductor bottom electrode, and wide-bandgap quartz (100) single-crystal substrate to determine the low-resistance state (LRS) and high-resistance state (HRS) of the FTJ. A BTO (110)/LSMO (110) polycrystal memristor involving a Hg TE showed a small memristive effect (switching ratio). This effect decreased with increasing read voltage because of a small potential barrier height. The LRS and HRS of the FTJ showed quasi-similar UV-Vis absorption spectra, consistent with the small energy difference between the valence-band maximum of BTO and Fermi level of LSMO near the interface between the LRS and HRS. This energy difference stemmed from the ferroelectric polarization and charge-screening effect of LSMO based on an electrostatic model of the FTJ. PMID:27087674

  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. [Retrieval of monocyclic aromatic hydrocarbons with differential optical absorption spectroscopy].

    PubMed

    Xie, Pin-Hua; Fu, Qiang; Liu, Jian-Guo; Liu, Wen-Qing; Qin, Min; Li, Ang; Liu, Shi-Sheng; Wei, Qing-Nong

    2006-09-01

    Differential optical absorption spectroscopy (DOAS) technique has been used to measure trace gases in the atmosphere by their strongly structured absorption of radiation in the UV and visible spectral range, e. g. SO2, NO2, O3 etc. However, unlike the absorption spectra of SO2 and NO2, the analysis of aromatic compounds is difficult and strongly suffers from the cross interference of other absorbers (Herzberg bands of oxygen, ozone and sulfur dioxide), especially with relatively low concentrations of aromatic compounds in the atmosphere. In the present paper, the DOAS evaluation of aromatic compounds was performed by nonlinear least square fit with two interpolated oxygen optical density spectra at different path lengths and reference spectra of ozone at different temperature and SO2 cross section to correct the interference from absorbers of O2, O3 and SO2. The measurement of toluene, benzene, (m, p, o) xylene and phenol with a DOAS system showed that DOAS method is suitable for monocyclic aromatic compounds monitoring in the atmosphere. PMID:17112022

  2. 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 .

  3. All-reflective UV-VIS-NIR transmission and fluorescence spectrometer for μm-sized samples

    NASA Astrophysics Data System (ADS)

    Kirchner, Friedrich O.; Lahme, Stefan; Riedle, Eberhard; Baum, Peter

    2014-07-01

    We report on an optical transmission spectrometer optimized for tiny samples. The setup is based on all-reflective parabolic optics and delivers broadband operation from 215 to 1030 nm. A fiber-coupled light source is used for illumination and a fiber-coupled miniature spectrometer for detection. The diameter of the probed area is less than 200 μm for all wavelengths. We demonstrate the capability to record transmission, absorption, reflection, fluorescence and refractive indices of tiny and ultrathin sample flakes with this versatile device. The performance is validated with a solid state wavelength standard and with dye solutions.

  4. Using a Matlab Implemented Algorithm for UV-vis Spectral Resolution for pKa Determination and Multicomponent Analysis

    PubMed Central

    Gonen, Yotam; Rytwo, Giora

    2009-01-01

    A Matlab implemented computer code for spectral resolution is presented. The code enables the user to resolve the UV-visible absorption spectrum of a mixture of up to 3 previously known components, to the individual components, thus, evaluating their quantities. The resolving procedure is based on searching the combination of the components which yields the spectrum which is the most similar (minimal RMSE) to the measured spectrum of the mixture. Examples of using the software for pKa value estimation and multicomponent analysis are presented and other implementations are suggested. PMID:20072668

  5. 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

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

    PubMed

    Leen, J Brian; O'Keefe, Anthony

    2014-09-01

    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)/√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

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

    SciTech Connect

    Leen, J. Brian O’Keefe, Anthony

    2014-09-15

    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{sup −10} cm{sup −1}/√(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.

  8. Improved Sensitivity for Frequency Modulation Laser Absorption Spectroscopy.

    NASA Astrophysics Data System (ADS)

    Shum, Chi-Man

    1990-01-01

    We have developed and implemented a two-tone harmonic frequency modulation technique to reduce the residue amplitude modulation (RAM) background in frequency modulation (FM) laser absorption spectroscopy. This RAM noise, generated during electro-optically phase modulating the laser carrier, is several orders of magnitude larger than the shot-noise detection limit. When our two-tone method was used, the RAM signal was reduced by a factor of 4. We have also provided a thorough signal-to-noise analysis which leads to a detection limit consistent with out experimental results. A vital element in the work of FM spectroscopy is the electro-optic phase modulator. We have designed and fabricated two phase modulators, both employing a lithium tantalate single crystal. The first device is a broad -band design called the traveling wave phase modulator. With microstrip transmission line construction techniques, the impedance of the device is matched to 50 Omega within a bandwidth of more than 500 MHz. The second modulator was a novel design built to provide enhanced modulation index at a resonant frequency tunable over a frequency range of approximately 350 MHz. This resonant modulator can provide the same modulation efficiency as that from the traveling wave device with as much as 50% less modulation power. Both modulators have useful applications in FM spectroscopy depending on the experimental conditions.

  9. Zeolites X and A crystallization compared by simultaneous UV/VIS-Raman and X-ray diffraction.

    PubMed

    Depla, Anouschka; Verheyen, Elke; Veyfeyken, An; Gobechiya, Elena; Hartmann, Thomas; Schaefer, Reinhold; Martens, Johan A; Kirschhock, Christine E A

    2011-08-14

    The hydrothermal crystallizations of two zeolite topologies (FAU and LTA) have been studied by simultaneous UV-Raman spectroscopy and X-ray diffraction in a home built setup. A wide angle X-ray diffractometer has been redesigned and combined with Raman components. The results revealed, despite similar structures of the starting gels, different aluminosilicate species evolved in the two systems, prior to emerging Bragg scattering. Based on this the sodalite cage could be ruled out as a common building unit for both frameworks. PMID:21720615

  10. Reflectance Spectra of Synthetic Ortho- and Clinoenstatite in the UV, VIS, and IR for Comparison with Fe-poor Asteroids

    NASA Astrophysics Data System (ADS)

    Markus, Kathrin; Arnold, Gabriele; Hiesinger, Harald; Rohrbach, Arno

    2016-04-01

    Major rock forming minerals like pyroxenes are very common in the solar system and show characteristic absorption bands due to Fe2+ in the VIS and NIR [e.g., 1, 2]. The Fe-free endmember enstatite is also a common mineral on planetary surfaces like asteroids and probably Mercury [3] and a major constituent of meteorites like aubrites [4] and enstatite chondrites [5]. Reflectance spectra of these meteorites as well as the enstatite-rich or generally Fe-poor asteroids like the asteroidal targets of the Esa Rosetta mission (2867) Steins [6] and (21) Lutetia [7] are often featureless in the VIS and NIR lacking the absorption features associated with iron incorporated into the crystal structure of silicates. Fe-bearing orthopyroxenes show diagnostic absorption bands at ˜1 μm and ˜2 μm. While systematic changes in positions and depths of these bands with changes in Fe- and Ca-content of orthopyroxenes have been extensively studied [e.g., 2, 8], almost Fe-free enstatite is so far only spectroscopically investigated by [2]. For a better understanding of these Fe-poor bodies the availability of laboratory spectra of Fe-free silicates as analog materials are crucial but terrestrial samples of enstatite usually contain several mol% of FeO with pure enstatite being extremely rare. For easy availability of larger amounts of pure enstatite we developed a technique for synthesis of enstatite. These enstatite samples can be used as analog materials for laboratory studies for e.g. producing mixtures with other mineral samples. Enstatite has 3 stable polymorphs with clinoenstatite, orthoenstatite, and protoenstatite being stable at low (<700° C), intermediate (>600° C), and high (>1000° C) temperatures [9]. Orthoenstatite and protoenstatite are orthorhombic, while clinoenstatite is monoclinic. Orthoenstatite is abundant in terrestrial rocks and in meteorites. Clinoenstatite is known from meteorites [5, 9]. Both polymorphs of enstatite therefore exist on the parent bodies of

  11. Monitoring of volcanic sulphur dioxide emissions using differential absorption lidar (DIAL), differential optical absorption spectroscopy (DOAS), and correlation spectroscopy (COSPEC)

    NASA Astrophysics Data System (ADS)

    Weibring, P.; Edner, H.; Svanberg, S.; Cecchi, G.; Pantani, L.; Ferrara, R.; Caltabiano, T.

    1998-10-01

    The total fluxes of sulphur dioxide from the Italian volcanoes Etna, Stromboli, and Vulcano were studied using optical remote sensing techniques in three shipborne field experiments (1992, 1994, and 1997). The main purpose of the experiments was to compare active (laser) techniques with passive monitoring. Differential absorption lidar (DIAL) measurements were implemented by placing the Swedish mobile lidar system on board the Italian research vessel Urania, sailing under the volcanic plumes. Simultaneously, the passive differential optical absorption spectroscopy (DOAS) technique was used for assessing the total overhead gas burden. Finally, correlation spectroscopy (COSPEC) was also implemented in one of the campaigns. Differences in integrated gas column assessment are expected and observed, mostly connected to complex scattering conditions influencing the passive measurements. Since such measurements are much employed in routine volcanic monitoring it is of great interest to model and provide corrections to the raw data obtained. Lidar measurements proved to be quite useful for this purpose. By combining the integrated gas concentration over the plume cross section with wind velocity data, SO2 fluxes of the order of 1000, 100, and 10 tonnes/day were measured for Mt. Etna, Stromboli, and Vulcano, respectively.

  12. Solid-phase photocatalytic degradation of polystyrene plastic with goethite modified by boron under UV-vis light irradiation

    NASA Astrophysics Data System (ADS)

    Liu, Guanglong; Zhu, Duanwei; Zhou, Wenbing; Liao, Shuijiao; Cui, Jingzhen; Wu, Kang; Hamilton, David

    2010-02-01

    A novel photodegradable polyethylene-boron-goethite (PE-B-goethite) composite film was prepared by embedding the boron-doped goethite into the commercial polyethylene. The goethite catalyst was modified by boron in order to improve its photocatalytic efficiency under the ultraviolet and visible light irradiation. Solid-phase photocatalytic degradation of the PE-B-goethite composite film was carried out in an ambient air at room temperature under ultraviolet and visible light irradiation. The properties of composite films were compared with those of the pure PE films and the PE-goethite composite films through performing weight loss monitoring, scanning electron microscope (SEM) analysis, FT-IR spectroscopy and X-ray photoelectron spectroscopy (XPS). The photo-induced degradation of PE-B-goethite composite films was higher than that of the pure PE films and the PE-goethite composite films under the UV-irradiation, while there has been little change under the visible light irradiation. The weight loss of the PE-B-goethite (0.4 wt.%) composite film reached 12.6% under the UV-irradiation for 300 h. The photocatalytic degradation mechanism of the composite films was briefly discussed.

  13. Excitonic emission and absorption resonances in V0.25W0.75Se2 single crystals grown by direct vapour transport technique

    NASA Astrophysics Data System (ADS)

    Solanki, G. K.; Pataniya, Pratik; Sumesh, C. K.; Patel, K. D.; Pathak, V. M.

    2016-05-01

    A systematic study on emission and absorption spectra of vanadium mixed tungsten diselenide single crystals grown by direct vapour transport (DVT) technique is reported. The grown crystals were characterized by energy dispersive analysis of X-ray (EDAX), which gives the confirmation about the stoichiometry. The structural characterizations were accomplished by X-ray diffraction (XRD), surface morphology and transmission electron microscopy (TEM). These characterizations were indicating the growth of V0.25W0.75Se2 single crystal from vapour phase. The optical response of this material has been observed by combination of UV-vis-NIR spectroscopy and photo luminescence (PL) spectroscopy. A detailed study of excitonic emission and absorption resonances was carried out on grown crystals. The energy band gap was calculated for indirect allowed transition with absorbed and emitted phonon. Additionally, absorption tail for grown crystal is found to obey the Urbach's rule.

  14. Ultra-sensitive determination of cadmium in rice and water by UV-vis spectrophotometry after single drop microextraction.

    PubMed

    Wen, Xiaodong; Deng, Qingwen; Guo, Jie; Yang, Shengchun

    2011-08-01

    In this work, a new method based on single drop microextraction (SDME) preconcentration using tetrachloromethane (CCl(4)) as extraction solvent was proposed for the spectrophotometric determination of cadmium in rice and water samples. The influence factors relevant to SDME, such as type and volume of extractant, stirring rate and time, dithizone concentration, pH, drop volume and instrumental conditions were studied systematically. Under the optimal conditions, the limit of detection (LOD) was 0.5 ng L(-1), with sensitivity enhancement factor (EF) of 128. The different maximum absorption wavelength caused by the different extraction acidity compared with some conventional works and the enhancement effect of acetone (dilution solvent) for the spectrophotometric determination were the two key factors of the high EF and sensitivity. The proposed method was applied to the determination of rice and water samples with satisfactory analytical results. The proposed method was simple, rapid, cost-efficient and sensitive. PMID:21530375

  15. Ultra-sensitive determination of cadmium in rice and water by UV-vis spectrophotometry after single drop microextraction

    NASA Astrophysics Data System (ADS)

    Wen, Xiaodong; Deng, Qingwen; Guo, Jie; Yang, Shengchun

    2011-08-01

    In this work, a new method based on single drop microextraction (SDME) preconcentration using tetrachloromethane (CCl 4) as extraction solvent was proposed for the spectrophotometric determination of cadmium in rice and water samples. The influence factors relevant to SDME, such as type and volume of extractant, stirring rate and time, dithizone concentration, pH, drop volume and instrumental conditions were studied systematically. Under the optimal conditions, the limit of detection (LOD) was 0.5 ng L -1, with sensitivity enhancement factor (EF) of 128. The different maximum absorption wavelength caused by the different extraction acidity compared with some conventional works and the enhancement effect of acetone (dilution solvent) for the spectrophotometric determination were the two key factors of the high EF and sensitivity. The proposed method was applied to the determination of rice and water samples with satisfactory analytical results. The proposed method was simple, rapid, cost-efficient and sensitive.

  16. Photodissociation UV-Vis Spectra of Cold Protonated Azobenzene and 4-(Dimethylamino)azobenzene and Their Benzenediazonium Cation Fragment.

    PubMed

    Féraud, Géraldine; Dedonder-Lardeux, Claude; Jouvet, Christophe; Marceca, Ernesto

    2016-06-01

    Gas phase photodissociation electronic spectra of protonated azobenzene (ABH(+)) and 4-(dimethylamino)azobenzene (dmaABH(+)) were measured in a cryogenically cooled ion trap at temperatures of a few tens of Kelvin. Experimental results were complemented with electronic structure calculations in the ground state at the MP2/cc-pVDZ level of theory, and in the low lying excited states using the RI-CC2 method. Calculated energies revealed that only the trans isomers of the azonium molecular ions (protonation site on the azo group) will likely exist in the trap at the temperatures achieved in the experiment. The first transition of trans-ABH(+) is π* ← π, and the absorption band in the spectrum appears strongly red-shifted from that of the neutral molecule. The calculations showed that upon excitation the quasi-planar ground state (S0) transforms into a chairlike excited state (S1) by twisting the CNNC dihedral angle about 96°. A 41 cm(-1) active vibrational progression found in the ABH(+) spectrum may be associated with the twisting of the azo bond. Conversely, the electronic spectrum of dmaABH(+) exhibits a steep and unstructured S1 ← S0 absorption corresponding to a less distorted S1 state. The next two quasi-degenerate bands in the ABH(+) spectrum evidence sharper onsets and a charge transfer character. Using a second fragmentation laser and an additional He cooling pulse in the trap, it was possible to measure the UV spectrum of cold benzenediazonium fragments. PMID:27216229

  17. Spectroscopic (UV/VIS, Raman) and Electrophoresis Study of Cytosine-Guanine Oligonucleotide DNA Influenced by Magnetic Field.

    PubMed

    Banihashemian, Seyedeh Maryam; Periasamy, Vengadesh; Boon Tong, Goh; Abdul Rahman, Saadah

    2016-01-01

    Studying the effect of a magnetic field on oligonucleotide DNA can provide a novel DNA manipulation technique for potential application in bioengineering and medicine. In this work, the optical and electrochemical response of a 100 bases oligonucleotides DNA, cytosine-guanine (CG100), is investigated via exposure to different magnetic fields (250, 500, 750, and 1000 mT). As a result of the optical response of CG100 to the magnetic field, the ultra-violet-visible spectrum indicated a slight variation in the band gap of CG100 of about 0.3 eV. Raman spectroscopy showed a significant deviation in hydrogen and phosphate bonds' vibration after exposure to the magnetic field. Oligonucleotide DNA mobility was investigated in the external electric field using the gel electrophoresis technique, which revealed a small decrease in the migration of CG100 after exposure to the magnetic field. PMID:26999445

  18. Spectroscopic (UV/VIS, Raman) and Electrophoresis Study of Cytosine-Guanine Oligonucleotide DNA Influenced by Magnetic Field

    PubMed Central

    Banihashemian, Seyedeh Maryam; Periasamy, Vengadesh; Boon Tong, Goh; Abdul Rahman, Saadah

    2016-01-01

    Studying the effect of a magnetic field on oligonucleotide DNA can provide a novel DNA manipulation technique for potential application in bioengineering and medicine. In this work, the optical and electrochemical response of a 100 bases oligonucleotides DNA, cytosine-guanine (CG100), is investigated via exposure to different magnetic fields (250, 500, 750, and 1000 mT). As a result of the optical response of CG100 to the magnetic field, the ultra-violet-visible spectrum indicated a slight variation in the band gap of CG100 of about 0.3 eV. Raman spectroscopy showed a significant deviation in hydrogen and phosphate bonds’ vibration after exposure to the magnetic field. Oligonucleotide DNA mobility was investigated in the external electric field using the gel electrophoresis technique, which revealed a small decrease in the migration of CG100 after exposure to the magnetic field. PMID:26999445

  19. A study of the composition of the products of laser-induced breakdown of hexogen, octogen, pentrite and trinitrotoluene using selected ion flow tube mass spectrometry and UV-Vis spectrometry.

    PubMed

    Sovová, Kristýna; Dryahina, Kseniya; Spanel, Patrik; Kyncl, Martin; Civis, Svatopluk

    2010-05-01

    Four types of explosives were studied using a combination of Laser Induced Breakdown Spectroscopy (LIBS) and Selected Ion Flow Tube Mass Spectrometry (SIFT-MS). The LIBS technique uses short laser pulses (ArF excimer laser) as the energy source to convert small amounts samples into plasma and to produce the emission from their molecular fragments or atoms. SIFT-MS is a novel method for absolute quantification based on chemical ionization using three precursor ions, with the capability to determine concentrations of trace gases and vapours of volatile organic compounds in real time. This is the first time that SIFT-MS has been used to study the release of NO, NO(2), HCN, HNO(3), HONO, HCHO and C(2)H(2) after a laser-induced breakdown of pure explosive compounds HMX (1,3,5,7-tetranitro-1,3,5,7-tetraazacyclo-octane), RDX (1,3,5-trinitro-2-oxo-1,3,5-triazacyclo-hexane), PETN (pentaerithrityl-tetranitrate) and TNT (2,4,6-trinitrotoluene) in solid form. The radiation emitted after excitation was analysed using a time resolving UV-Vis spectrometer with a ICCD detector. Electronic bands of the CN radical (388 nm), the Swan system of the C(2) radical (512 nm), the NH radical (336 nm), the OH radical (308.4 nm) and atomic lines of oxygen, nitrogen and hydrogen were identified. Vibrational and excitation temperatures were determined from the intensity distributions and a scheme of chemical reactions responsible for the formation of the observed species was proposed. PMID:20419263

  20. The structure and origin of dissolved organic matter studied by UV-vis spectroscopy and fluorescence spectroscopy in lake in arid and semi-arid region.

    PubMed

    Guo, Xu-jing; Xi, Bei-dou; Yu, Hui-bin; Ma, Wen-chao; He, Xiao-song

    2011-01-01

    To develop a proper indicator which could predict water quality and trace pollution sources is critically important for the management of sustainable aquatic ecosystem. In our study, seven water samples collected from Wuliangsuhai Lake in Inner Mongolia were used. UV-visible spectra and synchronous fluorescence spectra were applied to investigate the humification degree and aromatic structure of dissolved organic matter (DOM) extracted from water samples. The results showed that both samples from W1 site and W3 site display lower humification degree and less aromatic structure, where industrial wastewater and domestic sewage, and reclaimed water of farmland irrigation, were accepted respectively. After computing the values of SUVA(254), A(280), A(250/365), A(253/203) and A(226-400), we reached the conclusion that they have a consistent trend (W4> W6> W5> W2> W7> W1> W3). Fluorescence index (f(450/500)) was always utilised to interpret the origin of organic matter in a complex aquatic environment system. Values of f(450/500) are closer to 1.60, indicating that humic substances derived from terrestrial sources and biological sources. Our study demonstrated that reclaimed water of farmland irrigation, industrial wastewater and domestic sewage will definitely influence the humification degree and amount of the aromatic structure of DOM. PMID:21411953

  1. Interaction of glutathione with bovine serum albumin: Spectroscopy and molecular docking.

    PubMed

    Jahanban-Esfahlan, Ali; Panahi-Azar, Vahid

    2016-07-01

    This study aims to investigate the interaction between glutathione and bovine serum albumin (BSA) using ultraviolet-visible (UV-vis) absorption, fluorescence spectroscopies under simulated physiological conditions (pH 7.4) and molecular docking methods. The results of fluorescence spectroscopy indicated that the fluorescence intensity of BSA was decreased considerably upon the addition of glutathione through a static quenching mechanism. The fluorescence quenching obtained was related to the formation of BSA-glutathione complex. The values of KSV, Ka and Kb for the glutathione and BSA interaction were in the order of 10(5). The thermodynamic parameters including enthalpy change (ΔH), entropy change (ΔS) and also Gibb's free energy (ΔG) were determined using Van't Hoff equation. These values showed that hydrogen bonding and van der Waals forces were the main interactions in the binding of glutathione to BSA and the stabilization of the complex. Also, the interaction of glutathione and BSA was spontaneous. The effects of glutathione on the BSA conformation were determined using UV-vis spectroscopy. Moreover, glutathione was docked in BSA using ArgusLab as a molecular docking program. It was recognized that glutathione binds within the sub-domain IIA pocket in domain II of BSA. PMID:26920314

  2. Sub millimeter absorption spectroscopy of oxygen containing fluorocarbon etching plasmas

    NASA Astrophysics Data System (ADS)

    Benck, Eric; Siegrist, Karen

    2004-09-01

    The role of oxygen in fluorocarbon etching plasmas is investigated using sub millimeter wavelength absorption spectroscopy. The plasmas were created in a specially modified capacitively coupled Gaseous Electronics Conference (GEC) Reference Reactor with a commercial electrostatic chuck. Photoresist and SiO2 blanket coated wafers were etched in C_4F_8/O_2/Ar, C_5F_8/O_2/Ar, and C_4F_6/O_2/Ar discharges. The absolute density of various radicals (CF, CF_2, CHF_3, COF_2, CO, etc.) were measured as a function of the percentage of oxygen in the feed gas mixture using a sub millimeter source based on a 48x frequency multiplication chain. These results are also compared with C_xF_y/O_2/Xe mixtures.

  3. 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.

  4. Investigating Actinide Molecular Adducts From Absorption Edge Spectroscopy

    SciTech Connect

    Den Auwer, C.; Conradson, S.D.; Guilbaud, P.; Moisy, P.; Mustre de Leon, J.; Simoni, E.; /SLAC, SSRL

    2006-10-27

    Although Absorption Edge Spectroscopy has been widely applied to the speciation of actinide elements, specifically at the L{sub III} edge, understanding and interpretation of actinide edge spectra are not complete. In that sense, semi-quantitative analysis is scarce. In this paper, different aspects of edge simulation are presented, including semi-quantitative approaches. Comparison is made between various actinyl (U, Np) aquo or hydroxy compounds. An excursion into transition metal osmium chemistry allows us to compare the structurally related osmyl and uranyl hydroxides. The edge shape and characteristic features are discussed within the multiple scattering picture and the role of the first coordination sphere as well as contributions from the water solvent are described.

  5. High Resolution Absorption Spectroscopy using Externally Dispersed Interferometry

    SciTech Connect

    Edelstein, J; Erskine, D J

    2005-07-06

    We describe the use of Externally Dispersed Interferometry (EDI) for high-resolution absorption spectroscopy. By adding a small fixed-delay interferometer to a dispersive spectrograph, a precise fiducial grid in wavelength is created over the entire spectrograph bandwidth. The fiducial grid interacts with narrow spectral features in the input spectrum to create a moire pattern. EDI uses the moire pattern to obtain new information about the spectra that is otherwise unavailable, thereby improving spectrograph performance. We describe the theory and practice of EDI instruments and demonstrate improvements in the spectral resolution of conventional spectrographs by a factor of 2 to 6. The improvement of spectral resolution offered by EDI can benefit space instruments by reducing spectrograph size or increasing instantaneous bandwidth.

  6. Simultaneous surface plasmon resonance and x-ray absorption spectroscopy.

    PubMed

    Serrano, A; Rodríguez de la Fuente, O; Collado, V; Rubio-Zuazo, J; Monton, C; Castro, G R; García, M A

    2012-08-01

    We present an experimental setup for the simultaneous measurement of surface plasmon resonance (SPR) and x-ray absorption spectroscopy (XAS) on metallic thin films at a synchrotron beamline. The system allows measuring in situ and in real time the effect of x-ray irradiation on the SPR curves to explore the interaction of x-rays with matter. It is also possible to record XAS spectra while exciting SPR in order to study changes in the films induced by the excitation of surface plasmons. Combined experiments recording simultaneously SPR and XAS curves while scanning different parameters can be also carried out. The relative variations in the SPR and XAS spectra that can be detected with this setup range from 10(-3) to 10(-5), depending on the particular experiment. PMID:22938268

  7. Simultaneous surface plasmon resonance and x-ray absorption spectroscopy

    SciTech Connect

    Serrano, A.; Rodriguez de la Fuente, O.; Collado, V.; Rubio-Zuazo, J.; Castro, G. R.; Monton, C.; Garcia, M. A.

    2012-08-15

    We present an experimental setup for the simultaneous measurement of surface plasmon resonance (SPR) and x-ray absorption spectroscopy (XAS) on metallic thin films at a synchrotron beamline. The system allows measuring in situ and in real time the effect of x-ray irradiation on the SPR curves to explore the interaction of x-rays with matter. It is also possible to record XAS spectra while exciting SPR in order to study changes in the films induced by the excitation of surface plasmons. Combined experiments recording simultaneously SPR and XAS curves while scanning different parameters can be also carried out. The relative variations in the SPR and XAS spectra that can be detected with this setup range from 10{sup -3} to 10{sup -5}, depending on the particular experiment.

  8. Infrared Absorption Spectroscopy and Chemical Kinetics of Free Radicals

    SciTech Connect

    Curl, Robert F; Glass, Graham

    2004-11-01

    This research was directed at the detection, monitoring, and study of the chemical kinetic behavior by infrared absorption spectroscopy of small free radical species thought to be important intermediates in combustion. Work on the reaction of OH with acetaldehyde has been completed and published and work on the reaction of O({sup 1}D) with CH{sub 4} has been completed and submitted for publication. In the course of our investigation of branching ratios of the reactions of O({sup 1}D) with acetaldehyde and methane, we discovered that hot atom chemistry effects are not negligible at the gas pressures (13 Torr) initially used. Branching ratios of the reaction of O({sup 1}D) with CH{sub 4} have been measured at a tenfold higher He flow and fivefold higher pressure.

  9. UV-Vis spectrophotometric studies of self-oxidation/dissociation of quaternary ammonium permanganates (QAP) - impact of solvent polarity

    NASA Astrophysics Data System (ADS)

    Bank, Suraj Prakash; Guru, Partha Sarathi; Dash, Sukalyan

    2015-05-01

    Self-oxidation/dissociation of some quaternary ammonium permanganates (QAPs), such as cetyltrimethylammonium permanganate (CTAP) and tetrabutylammonium permanganate (TBAP), have been studied spectrophotometrically in six different organic solvent media of different polarities wherein the compounds show good solubility and stability. The optical densities of the substrates at zero time (ODo) and first-order rate constants of dissociation (k1) have been determined from their successive scanning for 40 min. At comparable experimental conditions, absorption capabilities of the substrates are compared from the ODo values in various organic media; the stability of the solutions is compared from the successive scan spectra in those media. The ODo values and the k1 values have been plotted against some solvent parameters to understand their effects on the absorbance and reactivity of the QAPs. These data are also subjected to multiple regression analysis to explain the influence of various solvent parameters on the ion-pairing properties of the substrates, thus elucidating their effects on the process of self-oxidation/dissociation of the substrates.

  10. Temperature and pressure measurement based on tunable diode laser absorption spectroscopy with gas absorption linewidth detection

    NASA Astrophysics Data System (ADS)

    Meng, Yunxia; Liu, Tiegen; Liu, Kun; Jiang, Junfeng; Wang, Tao; Wang, Ranran

    2014-11-01

    A gas temperature and pressure measurement method based on Tunable Diode Laser Absorption Spectroscopy (TDLAS) detecting linewidth of gas absorption line was proposed in this paper. Combined with Lambert-Beer Law and ideal gas law, the relationship between temperature, pressure and gas linewidth with Lorentzian line shape was investigated in theory. Taking carbon monoxide (CO) at 1567.32 nm for example, the linewidths of gas absorption line in different temperatures and pressures were obtained by simulation. The relationship between the linewidth of second harmonic and temperature, pressure with the coefficient 0.025 pm/K and 0.0645 pm/kPa respectively. According to the relationship of simulation results and detected linewidth, the undefined temperature and pressure of CO gas were measured. The gas temperature and pressure measurement based on linewidth detection, avoiding the influence of laser intensity, is an effective temperature and pressure measurement method. This method also has the ability to detect temperature and pressure of other gases with Lorentzian line shape.

  11. Modified Fe3O4- hydroxyapatite nanocomposites as heterogeneous catalysts in three UV, Vis and Fenton like degradation systems

    NASA Astrophysics Data System (ADS)

    Valizadeh, S.; Rasoulifard, M. H.; Dorraji, M. S. Seyed

    2014-11-01

    The magnetite-hydroxyapatite (M-HAP) nanocomposites were prepared by a chemical co- precipitation procedure and characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), scanning electron microscopy (SEM) and diffuse reflectance spectra (DRS). The ability of the synthesized catalyst for photocatalytic degradation of Acid Blue 25 (AB25), as an organic dye, under UV irradiation was studied. The catalyst was modified employing transition metals (Mn, Fe, Co, Ni, Cu and Zn) trying to improve the catalytic performance of HAP in absence of UV irradiation and in the presence of hydrogen peroxide i.e. a Fenton like reaction. The best results obtained for Cu and Co modified M-HAPs and the effect of operational parameters such pH, amount of catalyst and hydrogen peroxide concentration was studied. In order to investigate the performance of HAP based photocatalyst in visible light region, M-HAP was modified with silver ions. At the end, Langmuir-Hinshelwood kinetic expression used to evaluate and compare the catalytic systems. The strongest degradation activity was observed for Ag-M-HAP/Vis system because of Ag3PO4 formation. Apparent reaction rate constant (Kapp) by Ag-M-HAP/Vis was 63, 36 and 19 times faster than Cu-M-HAP(II)/H2O2, Co-M-HAP(II)/H2O2 and M-HAP (I)/UV systems, respectively.

  12. 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.

  13. High-dispersion absorption-line spectroscopy of AE Aqr

    NASA Astrophysics Data System (ADS)

    Echevarría, J.; Smith, Robert Connon; Costero, R.; Zharikov, S.; Michel, R.

    2008-07-01

    High-dispersion time-resolved spectroscopy of the unique magnetic cataclysmic variable AE Aqr is presented. A radial velocity analysis of the absorption lines yields K2 = 168.7 +/- 1kms-1. Substantial deviations of the radial velocity curve from a sinusoid are interpreted in terms of intensity variations over the secondary star's surface. A complex rotational velocity curve as a function of orbital phase is detected which has a modulation frequency of twice the orbital frequency, leading to an estimate of the binary inclination angle that is close to 70°. The minimum and maximum rotational velocities are used to indirectly derive a mass ratio of q = 0.6 and a radial velocity semi-amplitude of the white dwarf of K1 = 101 +/- 3kms-1. We present an atmospheric temperature indicator, based on the absorption-line ratio of FeI and CrI lines, whose variation indicates that the secondary star varies from K0 to K4 as a function of orbital phase. The ephemeris of the system has been revised, using more than 1000 radial velocity measurements, published over nearly five decades. From the derived radial velocity semi-amplitudes and the estimated inclination angle, we calculate that the masses of the stars are M1 = 0.63 +/- 0.05Msolar M2 = 0.37 +/- 0.04Msolar, and their separation is a = 2.33 +/- 0.02Rsolar. Our analysis indicates the presence of a late-type star whose radius is larger, by a factor of nearly 2, than the radius of a normal main-sequence star of the same mass. Finally, we discuss the possibility that the measured variations in the rotational velocity, temperature and spectral type of the secondary star as functions of orbital phase may, like the radial velocity variations, be attributable to regions of enhanced absorption on the star's surface.

  14. IR, NIR, and UV Absorption Spectroscopy of C60(2+) and C60(3+) in Neon Matrixes.

    PubMed

    Kern, Bastian; Strelnikov, Dmitry; Weis, Patrick; Böttcher, Artur; Kappes, Manfred M

    2014-02-01

    C60(2+) and C60(3+) were produced by electron-impact ionization of sublimed C60 and charge-state-selectively codeposited onto a gold mirror substrate held at 5 K together with neon matrix gas containing a few percent of the electron scavengers CO2 or CCl4. This procedure limits charge-changing of the incident fullerene projectiles during matrix isolation. IR, NIR, and UV-vis spectra were then measured. Ten IR absorptions of C60(2+) were identified. C60(3+) was observed to absorb in the NIR region close to the known vibronic bands of C60(+). UV spectra of C60, C60(+), and C60(2+) were almost indistinguishable, consistent with a plasmon-like nature of their UV absorptions. The measurements were supported by DFT and TDDFT calculations, revealing that C60(2+) has a singlet D5d ground state whereas C60(3+) forms a doublet of Ci symmetry. The new results may be of interest regarding the presence of C60(2+) and C60(3+) in space. PMID:26276592

  15. Screened coulomb hybrid DFT investigation of band gap and optical absorption predictions of CuVO3, CuNbO3 and Cu5Ta11O30 materials.

    PubMed

    Harb, Moussab; Masih, Dilshad; Takanabe, Kazuhiro

    2014-09-14

    We present a joint theoretical and experimental investigation of the optoelectronic properties of CuVO3, CuNbO3 and Cu5Ta11O30 materials for potential photocatalytic and solar cell applications. In addition to the experimental results obtained by powder X-ray diffraction and UV-Vis spectroscopy of the materials synthesized under flowing N2 gas at atmospheric pressure via solid-state reactions, the electronic structure and the UV-Vis optical absorption coefficient of these compounds are predicted with high accuracy using advanced first-principles quantum methods based on DFT (including the perturbation theory approach DFPT) within the screened coulomb hybrid HSE06 exchange-correlation formalism. The calculated density of states are found to be in agreement with the UV-Vis diffuse reflectance spectra, predicting a small indirect band gap of 1.4 eV for CuVO3, a direct band gap of 2.6 eV for CuNbO3, and an indirect (direct) band gap of 2.1 (2.6) eV for Cu5Ta11O30. It is confirmed that the Cu(I)-based multi-metal oxides possess a strong contribution of filled Cu(I) states in the valence band and of empty d(0) metal states in the conduction band. Interestingly, CuVO3 with its predicted small indirect band gap of 1.4 eV shows the highest absorption coefficient in the visible range with a broad absorption edge extending to 886 nm. This novel result offers a great opportunity for this material to be an excellent candidate for solar cell applications. PMID:25055167

  16. From protein structure to function via single crystal optical spectroscopy

    PubMed Central

    Ronda, Luca; Bruno, Stefano; Bettati, Stefano; Storici, Paola; Mozzarelli, Andrea

    2015-01-01

    The more than 100,000 protein structures determined by X-ray crystallography provide a wealth of information for the characterization of biological processes at the molecular level. However, several crystallographic “artifacts,” including conformational selection, crystallization conditions and radiation damages, may affect the quality and the interpretation of the electron density maps, thus limiting the relevance of structure determinations. Moreover, for most of these structures, no functional data have been obtained in the crystalline state, thus posing serious questions on their validity in infereing protein mechanisms. In order to solve these issues, spectroscopic methods have been applied for the determination of equilibrium and kinetic properties of proteins in the crystalline state. These methods are UV-vis spectrophotometry, spectrofluorimetry, IR, EPR, Raman, and resonance Raman spectroscopy. Some of these approaches have been implemented with on-line instruments at X-ray synchrotron beamlines. Here, we provide an overview of investigations predominantly carried out in our laboratory by single crystal polarized absorption UV-vis microspectrophotometry, the most applied technique for the functional characterization of proteins in the crystalline state. Studies on hemoglobins, pyridoxal 5′-phosphate dependent enzymes and green fluorescent protein in the crystalline state have addressed key biological issues, leading to either straightforward structure-function correlations or limitations to structure-based mechanisms. PMID:25988179

  17. Gas in Scattering Media Absorption Spectroscopy -- Laser Spectroscopy in Unconventional Environments

    NASA Astrophysics Data System (ADS)

    Svanberg, Sune

    2010-02-01

    An overview of the new field of Gas in Scattering Media Absorption Spectroscopy (GASMAS) is presented. The GASMAS technique combines narrow-band diode-laser spectroscopy with optical propagation in diffuse media. Whereas solids and liquids have broad absorption features, free gas in pores and cavities in the material is characterized by sharp spectral signatures. These are typically 10,000 times sharper than those of the host material. Many applications in materials science, food packaging, pharmaceutics and medicine have been demonstrated. Molecular oxygen and water vapor 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, demonstrating new possibilities for characterization and diagnostics. Transport of gas in porous media can readily be studied by first immersing the material in, e.g., pure nitrogen gas, and then observing the rate at which normal air, containing oxygen, reinvades the material. The conductance of the human sinus connective passages can be measured in this way by flushing the nasal cavity with nitrogen, while breathing normally through the mouth. A clinical study comprising 40 patients has been concluded.

  18. Quantitative investigation of two metallohydrolases by X-ray absorption spectroscopy near-edge spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhao, W.; Chu, W. S.; Yang, F. F.; Yu, M. J.; Chen, D. L.; Guo, X. Y.; Zhou, D. W.; Shi, N.; Marcelli, A.; Niu, L. W.; Teng, M. K.; Gong, W. M.; Benfatto, M.; Wu, Z. Y.

    2007-09-01

    The last several years have witnessed a tremendous increase in biological applications using X-ray absorption spectroscopy (BioXAS), thanks to continuous advancements in synchrotron radiation (SR) sources and detector technology. However, XAS applications in many biological systems have been limited by the intrinsic limitations of the Extended X-ray Absorption Fine Structure (EXAFS) technique e.g., the lack of sensitivity to bond angles. As a consequence, the application of the X-ray absorption near-edge structure (XANES) spectroscopy changed this scenario that is now continuously changing with the introduction of the first quantitative XANES packages such as Minut XANES (MXAN). Here we present and discuss the XANES code MXAN, a novel XANES-fitting package that allows a quantitative analysis of experimental data applied to Zn K-edge spectra of two metalloproteins: Leptospira interrogans Peptide deformylase ( LiPDF) and acutolysin-C, a representative of snake venom metalloproteinases (SVMPs) from Agkistrodon acutus venom. The analysis on these two metallohydrolases reveals that proteolytic activities are correlated to subtle conformation changes around the zinc ion. In particular, this quantitative study clarifies the occurrence of the LiPDF catalytic mechanism via a two-water-molecules model, whereas in the acutolysin-C we have observed a different proteolytic activity correlated to structural changes around the zinc ion induced by pH variations.

  19. Surface mineralogy and stratigraphy of the lunar South Pole-Aitken basin determined from Clementine UV/VIS and NIR data

    NASA Astrophysics Data System (ADS)

    Borst, A. M.; Foing, B. H.; Davies, G. R.; van Westrenen, W.

    2012-08-01

    The South Pole-Aitken (SPA) basin, located on the lunar far side, is one of the oldest and largest recognised impact structures in the solar system. The basin is a proposed site for future sample return missions and human bases due to the unique geological environment and its potential for preservation of water ice in areas of near-permanent shadow. Here, we report surface mineralogy maps of the central and northern parts of the SPA basin, based on Clementine UV/VIS and NIR spectral data. Clementine LIDAR data and SMART-1 AMIE images provide additional geomorphological and stratigraphic information. A noritic mineralogical composition is identified as the deepest stratigraphic unit exposed on the basin floor. Norite is found in nearly all central peaks and in large topographical structures that have punched through an upper, often basaltic or gabbroic layer, including the Leibnitz and Apollo sub-basins. The thin layer of gabbroic/basaltic composition is distributed over large parts of the SPA basin floor and presumably overlays the noritic basement of apparent lower-crustal origin. Our data do not confirm the presence of olivine-rich material in the SPA basin, including at Olivine Hill, suggesting the mantle material was not excavated during the basin-forming impact.

  20. Spectrophotometric evaluation of surface morphology dependent catalytic activity of biosynthesized silver and gold nanoparticles using UV-vis spectra: A comparative kinetic study

    NASA Astrophysics Data System (ADS)

    Ankamwar, Balaprasad; Kamble, Vaishali; Sur, Ujjal Kumar; Santra, Chittaranjan

    2016-03-01

    The development of eco-friendly and cost-effective synthetic protocol for the preparation of nanomaterials, especially metal nanoparticles is an emerging area of research in nanotechnology. These metal nanoparticles, especially silver can play a crucial role in various catalytic reactions. The biosynthesized silver nanoparticles described here was very stable up to 6 months and can be further exploited as an effective catalyst in the chemical reduction of 4-nitrophenol to 4-aminophenol. The silver nanoparticles were utilized as an efficient surface-enhanced Raman scattering (SERS) active substrate using Rhodamine 6G as Raman probe molecule. We have also carried out systematic comparative studies on the catalytic efficiency of both silver and gold nanoparticles using UV-vis spectra to monitor the above reaction spectrophotometrically. We find that the reaction follows pseudo-first order kinetics and the catalytic activity can be explained by a simple model based on Langmuir-Hinshelwood mechanism for heterogeneous catalysis. We also find that silver nanoparticles are more efficient as a catalyst compare to gold nanoparticles in the reduction of 4-nitrophenol to 4-aminophenol, which can be explained by the morphology of the nanoparticles as determined by transmission electron microscopy.

  1. UV-vis spectrophotometric determination of trinitrotoluene (TNT) with trioctylmethylammonium chloride as ion pair assisted and disperser agent after dispersive liquid-liquid microextraction.

    PubMed

    Larki, Arash; Nasrabadi, Mehdi Rahimi; Pourreza, Nahid

    2015-06-01

    In the present study, a simple, fast and inexpensive method based on dispersive liquid-liquid microextraction (DLLME) prior to microvolume UV-vis spectrophotometry was developed for the preconcentration and determination of trinitrotoluene (TNT). The procedure is based on the color reaction of TNT in alkaline medium and extraction into CCl4 as an ion pair assisted by trioctylmethylammonium chloride, which also acts as a disperser agent. Experimental parameters affecting the DLLME method such as pH, concentration of sodium hydroxide, amount of trioctylmethylammonium chloride, type and volume of extraction solvent were investigated and optimized. Under the optimum conditions, the limit of detection (LOD) was 0.9ng/mL and the calibration curve was linear in the range of 3-200ng/mL. The relative standard deviation for 25 and 100ng/mL of TNT were 3.7% and 1.5% (n=6), respectively. The developed DLLME method was applied for the determination of TNT in different water and soil samples. PMID:25863701

  2. Determination of total iron in water and foods by dispersive liquid-liquid microextraction coupled with microvolume UV-vis spectrophotometry.

    PubMed

    Peng, Bo; Shen, Yingping; Gao, Zhuantao; Zhou, Min; Ma, Yongjun; Zhao, Shengguo

    2015-06-01

    A novel microvolume UV-vis spectrophotometry method was proposed for the rapid determination of total iron coupling with an efficient pretreatment method known as dispersive liquid-liquid microextraction (DLLME). The basis of the method is a quantitative colorimetric reaction between ferrous iron and 2-(5-bromo-2-pyridylazo)-5-(diethyl amino) phenol (5-Br-PADAP) after the reduction of Fe(III) to Fe(II) by using ascorbic acid as reducing agent. Parameters related to the efficiency of microextraction, such as pH, complexant concentration, the volume ratio of disperser solvent and extraction solvent were discussed and optimized in detail. Under the optimized conditions, the absorbance was in proportion to iron concentration in the range of 5-400μgL(-1) with a correlation coefficient (R) of 0.9993. The limit of detection (LOD) and limit of quantitation (LOQ) were 1.5μgL(-1) and 5.2μgL(-1), respectively. The relative standard deviation (RSD) for samples were 1.37- 4.42% (n=3). Good recoveries of iron were obtained in the range of 95.4-103.2% in food samples, 96.9-103.6% in water samples and 98.8-102.3% in Certified Reference Material. The proposed method was rapid, reliable and high-selective for the determination of total iron in food and water samples. PMID:25624235

  3. Preparation and UV-Vis photodegradation of gaseous benzene by TiO2 nanotube arrays supporting V2O5 nanoparticles

    NASA Astrophysics Data System (ADS)

    Zhao, Chunxia; Song, Yanbao; Yang, Yunxia; Chen, Wen; Li, Xiaoyu; Wang, Zongsheng

    2015-07-01

    TiO2-based catalysts effective in visible radiation for eliminating organic pollutants have attracted intense research activity as a future generation photocatalytic material. However, recombination of electron-hole pairs through trapping/de-trapping as well as the disadvantages of recycling and separation/filtration of powders lead to the limitation of powder TiO2 materials. TiO2 nanotube array films supporting vanadium pentoxide nanoparticles (VTNTs) were synthesized by electrophoresis deposition method with the prepared TiO2 nanotube arrays as the cathode and V2O5 sol as the electrolyte. The results indicate that the formation of Ti-O-V bonds and intimate interaction between host-guest interfaces help to enhance the hybrids’ photodegradation activity of gaseous benzene. Importantly, hybrid film catalysts prepared with 0.05 mol/L V2O5 sol for 10 min electrophoresis deposition perform a 98% conversion rate of benzene and 1028.8 mg/m3CO2 production in 80 min under UV-Vis irradiation.

  4. UV-Vis, fluorescence and NMR spectroscopic investigations on inclusion properties of a designed tetrahomocalix[8]arene with fullerenes C 60 and C 70 in solution

    NASA Astrophysics Data System (ADS)

    Halder, Amal; Bhatt, Suchitra; Nayak, Sandip K.; Chattopadhyay, Subrata; Bhattacharya, Sumanta

    2011-12-01

    The present article reports the spectroscopic investigations on non-covalent interaction of fullerenes C 60 and C 70 with a macrocyclic receptor molecule, namely, 1,3,5,7-tetrahomo- p- tert-butylcalix[8]arene ( 1) in toluene. Jobs method of continuous variation reveals 1:1 stoichiometry for the fullerene complexes of 1. The most fascinating feature of the present study is that 1 binds selectively C 60 compared to C 70 as obtained from binding constant ( K) data of C 60- 1 ( KC60- 1) and C 70- 1 ( KC70- 1) complexes which are enumerated to be 265,000 dm 3 mol -1 and 63,430 dm 3 mol -1, respectively, and selectivity in binding ( KC60- 1/K C70- 1) is estimated to be 4.18 as obtained from UV-Vis study. Steady state fluorescence studies reveal quenching of fluorescence of 1 in presence of fullerenes and the K value of the C 60- 1 and C 70- 1 complexes are estimated to be 80,760 and 68,780 dm 3 mol -1, respectively, with selectivity in binding (K C60- 1/K C70- 1) ˜1.18. 1H NMR analysis provides very good support in favor of strong binding between C 60 and 1. The high value of K value for C 60- 1 complex indicates that 1 forms an inclusion complex with C 60.

  5. Synergistic enhancement effect of room temperature ionic liquids for cloud point extraction combined with UV-vis spectrophotometric determination nickel in environmental samples

    NASA Astrophysics Data System (ADS)

    Zeng, Chujie; Xu, Xili; Zhou, Neng; Lin, Yao

    A new method based on enhancement effect of room temperature ionic liquids for cloud point extraction trace amounts of nickel combined with UV-vis spectrophotometric determination was developed. Room temperature ionic liquids (RTILs) and diethyldithiocarbamate (DDTC) were used enhancement reagent and chelating reagent, respectively. The addition of room temperature ionic liquids leads to 3.0 times improvement in the determination of nickel. The nonionic surfactant Triton X-100 was used as the extractant. When the temperature of the system was higher than the cloud point of Triton X-100, Ni-DTC complex was extracted into Triton X-100 and separation of the analyte from the matrix was achieved. Some parameters that influenced cloud point extraction and subsequent determination were evaluated in detail, such as the concentrations of RTILs, DDTC and Triton X-100; pH of sample solution, as well as interferences. Under optimized conditions, an enrichment factor of 72 could be obtained, and the detection limit (LOD) for Ni was 0.5 ng mL-1. Relative standard deviations for five replicate determinations of the standard solution containing 50 ng mL-1 Ni was 3.9%. The proposed method was successfully applied to the determination of nickel in certified reference materials with satisfactory results.

  6. Sensitive Determination of Uranium in Natural Waters Using UV-Vis Spectrometry After Preconcentration by Ion-Imprinted Polymer-Ternary Complexes.

    PubMed

    Bicim, Tulin; Yaman, Mehmet

    2016-07-01

    The main purpose of this study was to achieve a substantial increase in the sensitivity of the uranium determination using UV-Vis spectrometry. To achieve this goal, ion-imprinted polymers were prepared for the uranyl (imprint) ion by the formation of a ternary (salicylaldoxime and 4-vinylpyridine) complex in 2-methoxy ethanol (porogen) following copolymerization with methacrylic acid. The synthesized polymers were characterized by FTIR analysis and thermogravimetric analysis. In the preconcentration step, the optimal pH was determined to be between values of 3.5 and 6.5. The adsorbed UO2(2+) was completely eluted by 10 mL of 3.0 mol L(-1) HClO4. The developed method was applied to uranium (VI) determination in natural water samples. By using the initial volume of 500 mL and final volume of 5 mL, a concentration of 1 μg L(-1) can be determined by applying the developed method in this study. PMID:27302914

  7. Field test of a new instrument to measure UV/Vis (300-700 nm) ambient aerosol extinction spectra in Colorado during DISCOVER-AQ

    NASA Astrophysics Data System (ADS)

    Jordan, C. E.; Anderson, B. E.; Beyersdorf, A. J.; Dibb, J. E.; Greenslade, M. E.; Martin, R.; Scheuer, E. M.; Shook, M.; Thornhill, K. L., II; Troop, D.; Winstead, E.; Ziemba, L. D.

    2014-12-01

    An optical instrument has been developed to investigate aerosol extinction spectra in the ambient atmosphere. Based on a White-type cell design and using a differential optical approach, aerosol extinction spectra over the 300-700 nm ultraviolet and visible (UV/Vis) wavelength range are obtained. Laboratory tests conducted at NASA Langley Research Center (NASA LaRC) in March 2014 showed good agreement with Cavity Attenuated Phase Shift (CAPS PMex, Aerodyne Research) extinction measurements (at 450, 530, and 630 nm) for a variety of aerosols, e.g., scatterers such as polystyrene latex spheres and ammonium sulfate; absorbers such as dust (including pigmented minerals), smoke (generated in a miniCAST burning propane) and laboratory smoke analogs (e.g., fullerene soot and aquadag). The instrument was field tested in Colorado in July and August 2014 aboard the NASA mobile laboratory at various ground sites during the DISCOVER-AQ (Deriving Information on Surface Conditions from Column and Vertically Resolved Observations Relevant to Air Quality) field campaign. A description of the instrument, results from the laboratory tests, and summer field data will be presented. The instrument provides a new tool for probing in situ aerosol optical properties that may help inform remote sensing approaches well into the UV range.

  8. 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.

  9. Simple route to (NH4)(x)WO3 nanorods for near infrared absorption.

    PubMed

    Guo, Chongshen; Yin, Shu; Dong, Qiang; Sato, Tsugio

    2012-06-01

    Described here is how to synthesize one-dimensional ammonium tungsten bronze ((NH(4))(x)WO(3)) by a facile solvothermal approach in which ethylene glycol and acetic acid were employed as solvents and ammonium paratungstate was used as a starting material, as well as how to develop the near infrared absorption properties of (NH(4))(x)WO(3) nanorods for application as a solar light control filter. The as-obtained product was characterized by field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), thermogravimetry (TG), atomic force microscope (AFM) and UV-Vis-NIR spectra. The SEM and TEM images clearly revealed that the obtained sample possessed rod/fiber-like morphologies with diameters around 120 nm. As determined by UV-Vis-NIR optical measurement, the thin film consisted of (NH(4))(x)WO(3) nanoparticles, which can selectively transmit most visible lights, but strongly absorb the near-infrared (NIR) lights and ultraviolet rays. These interesting optical properties make the (NH(4))(x)WO(3) nanorods suitable for the solar control windows. PMID:22543744

  10. X-ray absorption spectroscopy of bacterial sulfur globules

    SciTech Connect

    George, Graham N.

    2002-08-01

    Sulfur K-edge X-ray absorption spectroscopy is a powerful in situ probe of sulfur biochemistry in intact cells and tissues. Under favorable circumstances the technique can provide quantitative information on the chemical identify of the sulfur species that are present in a sample. Prange et al. have recently reported an X-ray absorption spectroscopic study of bacterial sulfur storage globules. Unfortunately there are substantial problems with the experimental technique employed that, they contend, lead to completely erroneous conclusions. In the more recent of their two papers Prange et al. employed a curve-fitting method similar to that used by us (for more than 10 years). In essence, the method employs simply fitting a linear combination of the spectra of standard compounds to that of the unknown, in this case cultures of bacterial cells. This type of analysis can provide quantitative estimates of the individual sulfur types in the sample, but is critically dependent upon the choice of reference spectra. Prange et al. deduce substantial differences between the chemical forms of sulfur stored in the globules of different organisms; they conclude that the globules of Beggiatoa alba and Thiomargarita namibiensis contain cyclo-octasulfur (S{sub 8}), while those of other organisms contain polythionates (Acidithiobacillus ferrooxidans) and polymeric sulfur (e.g. Allochromatium vinosum). This is in contradiction with an earlier study, in which they found that sulfur in all globule species examined resembled that expected for various sized spherical particles of S{sub 8}. The discrepancy is due to an experimental artefact in the work of Prange et al. arising from their choice of transmittance detection, which is also discussed.

  11. 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.

  12. 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

  13. X-Ray Absorption Spectroscopy Imaging of Biological Tissues

    NASA Astrophysics Data System (ADS)

    Pickering, Ingrid J.; George, Graham N.

    2007-02-01

    X-ray absorption spectroscopy (XAS) is proving invaluable in determining the average chemical form of metals or metalloids in intact biological tissues. As most tissues have spatial structure, there is great additional interest in visualizing the spatial location of the metal(loid) as well as its chemical forms. XAS imaging gives the opportunity of producing maps of specific chemical types of elements in vivo in dilute biological systems. X-ray fluorescence microprobe techniques are routinely used to study samples with spatial heterogeneity. Microprobe produces elemental maps, with chemical sensitivity obtained by recording micro-XAS spectra at selected point locations on the map. Unfortunately, using these procedures spatial detail may be lost as the number of point spectra recorded generally is limited. A powerful extension of microprobe is XAS imaging or chemically specific imaging. Here, the incident energy is tuned to features in the near-edge which are characteristic of the expected chemical forms of the element. With a few simple assumptions, these XAS images can then be converted to quantitative images of specific chemical form, yielding considerable clarity in the distributions.

  14. X-Ray Absorption Spectroscopy of Dinuclear Metallohydrolases

    PubMed Central

    Tierney, David L.; Schenk, Gerhard

    2014-01-01

    In this mini-review, we briefly discuss the physical origin of x-ray absorption spectroscopy (XAS) before illustrating its application using dinuclear metallohydrolases as exemplary systems. The systems we have selected for illustrative purposes present a challenging problem for XAS, one that is ideal to demonstrate the potential of this methodology for structure/function studies of metalloenzymes in general. When the metal ion is redox active, XAS provides a sensitive measure of oxidation-state-dependent differences. When the metal ion is zinc, XAS is the only spectroscopic method that will provide easily accessible structural information in solution. In the case of heterodimetallic sites, XAS has the unique ability to interrogate each metal site independently in the same sample. One of the strongest advantages of XAS is its ability to examine metal ion site structures with crystallographic precision, without the need for a crystal. This is key for studying flexible metal ion sites, such as those described in the selected examples, because it allows one to monitor structural changes that occur during substrate turnover. PMID:25229134

  15. X-ray Absorption Spectroscopy of the Rare Earth orthophosphates

    SciTech Connect

    Shuh, D.K.; Terminello, L.J.; Boatner, L.A.; Abraham, M.M.

    1993-06-01

    X-ray Absorption Spectroscopy (XAS) of the Rare Earth (RE) 3d levels yields sharp peaks near the edges as a result of strong, quasi-atomic 3d{sup 10}4f{sup n} {yields} 3d-{sup 9}4f{sup n+1} transitions and these transitions exhibit a wealth of spectroscopic features. The XAS measurements of single crystal REPO{sub 4} (RE = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Er) at the 3d edge were performed in the total yield mode at beam line 8-2 at the Stanford Synchrotron Radiation Laboratory (SSRL). The XAS spectra of the RE ions in the orthophosphate matrix generally resemble the XAS of the corresponding RE metal. This is not unexpected and emphasizes the major contribution of the trivalent state to the electronic transitions at the RE 3d edges. These spectra unequivocally identify the transitions originating from well-characterized RE cores and correlate well with previous theoretical investigations.

  16. Decay Heat Measurements Using Total Absorption Gamma-ray Spectroscopy

    NASA Astrophysics Data System (ADS)

    Rice, S.; Valencia, E.; Algora, A.; Taín, J. L.; Regan, P. H.; Podolyák, Z.; Agramunt, J.; Gelletly, W.; Nichols, A. L.

    2012-09-01

    A knowledge of the decay heat emitted by thermal neutron-irradiated nuclear fuel is an important factor in ensuring safe reactor design and operation, spent fuel removal from the core, and subsequent storage prior to and after reprocessing, and waste disposal. Decay heat can be readily calculated from the nuclear decay properties of the fission products, actinides and their decay products as generated within the irradiated fuel. Much of the information comes from experiments performed with HPGe detectors, which often underestimate the beta feeding to states at high excitation energies. This inability to detect high-energy gamma emissions effectively results in the derivation of decay schemes that suffer from the pandemonium effect, although such a serious problem can be avoided through application of total absorption γ-ray spectroscopy (TAS). The beta decay of key radionuclei produced as a consequence of the neutron-induced fission of 235U and 239Pu are being re-assessed by means of this spectroscopic technique. A brief synopsis is given of the Valencia-Surrey (BaF2) TAS detector, and their method of operation, calibration and spectral analysis.

  17. Intracavity Dye-Laser Absorption Spectroscopy (IDLAS) for application to planetary molecules

    NASA Technical Reports Server (NTRS)

    Lang, Todd M.; Allen, John E., Jr.

    1990-01-01

    Time-resolved, quasi-continuous wave, intracavity dye-laser absorption spectroscopy is applied to the investigation of absolute absorption coefficients for vibrational-rotational overtone bands of water at visible wavelengths. Emphasis is placed on critical factors affecting detection sensitivity and data analysis. Typical generation-time dependent absorption spectra are given.

  18. Kinetic study of the quenching reaction of singlet oxygen by seven rice bran extracts in ethanol solution. Development of a singlet oxygen absorption capacity (SOAC) assay method.

    PubMed

    Mukai, Kazuo; Ishikawa, Eri; Abe, Takumi; Ouchi, Aya; Nagaoka, Shin-Ichi; Murata, Kazumasa; Miyazawa, Teruo; Nakagawa, Kiyotaka

    2015-01-01

    Measurements of singlet oxygen ((1)O2) quenching rates (kQ (S)) and the relative singlet oxygen absorption capacity (SOAC) values were performed for seven rice bran extracts 1-7, which contained different concentrations of antioxidants (AOs) (such as α-, β-, γ-, and δ-tocopherols and -tocotrienols, three carotenoids (lutein, β-carotene, and zeaxanthin), and γ-oryzanol), in ethanol at 35 °C using UV-vis spectrophotometry. The concentrations of four tocopherols and four tocotrienols, three carotenoids, and γ-oryzanol contained in the extracts were determined using HPLC-MS/MS, UV-HPLC, and UV-vis absorption spectroscopy, respectively. Furthermore, comparisons of kQ (S) (Obsd.) values observed for the above extracts 1-7 with the sum of the product {[Formula: see text] [AO-i]} of the [Formula: see text] values obtained for each AO-i and the concentration ([AO-i]) of AO-i contained in extracts 1-7 were performed. From the results, it has been ascertained that the SOAC method is applicable to general food extracts to evaluate their (1)O2-quenching activity. PMID:26222314

  19. Spectroscopic (FT-IR, FT-Raman, FT-NMR and UV-Vis) investigation on benzil dioxime using quantum computational methods

    NASA Astrophysics Data System (ADS)

    Bakkiyaraj, D.; Periandy, S.; Xavier, S.

    2016-03-01

    The spectral analysis of benzil dioxime is carried out using the FTIR, FT Raman, FT NMR and UV-Vis spectra of the compound with the help of quantum computations by density functional theories. The FT-IR (4000 - 400 cm-1) and FT-Raman (4000-100 cm-1) spectra are recorded in solid phase, the 1H and 13C NMR spectra in DMSO phase and the UV spectrum (200-400 nm) in ethanol phase. The different conformers of the compound and their minimum energies are studied by potential energy surface scan, using semi-empirical method PM6. The computed wavenumbers from different methods are scaled so as to agree with the experimental values and the scaling factors are reported. All the fundamental modes have been assigned based on the potential energy distribution (PED) values and the structure the molecule is analyzed interms of parameters like bond length, bond angle and dihedral angles predicted byB3LYP and CAM-B3LYP methods with cc-pVDZ basis sets. The values of dipole moment (μ), polarizability (α) and hyperpolarizability (β) of the molecule are reported, using which the non -linear optical property of the molecule is discussed. The HOMO-LUMO mappings are reported which reveals the different charge transfer possibilities within the molecule. The isotropic chemical shifts predicted for 1H and 13C atoms using gauge invariant atomic orbital (GIAO) theory show good agreement with experimental shifts and the same is discussed in comparison with atomic charges, predicted by Mullikan and APT charge analysis. NBO analysis is carried out to picture the probable electronic transitions in the molecule.

  20. IR, UV-Vis, magnetic and thermal characterization of chelates of some catecholamines and 4-aminoantipyrine with Fe(III) and Cu(II)

    NASA Astrophysics Data System (ADS)

    Mohamed, Gehad G.; Zayed, M. A.; El-Dien, F. A. Nour; El-Nahas, Reham G.

    2004-07-01

    The dopamine derivatives participate in the regulation of wide variety of physiological functions in the human body and in medication life. Increase and/or decrease in the concentration of dopamine in human body reflect an indication for diseases such as Schizophrenia and/or Parkinson diseases. α-Methyldopa (α-MD) in tablets is used in medication of hypertension. The Fe(III) and Cu(II) chelates with coupled products of adrenaline hydrogen tartarate (AHT), levodopa (LD), α-MD and carbidopa (CD) with 4-aminoantipyrine (4-AAP) are prepared and characterized. Different physico-chemical methods like IR, magnetic and UV-Vis spectra are used to investigate the structure of these chelates. Fe(III) form 1:2 (M:catecholamines) chelates while Cu(II) form 1:1 chelates. Catecholamines behave as a bidentate mono- or dibasic ligands in binding to the metal ions. IR spectra show that the catecholamines are coordinated to the metal ions in a bidentate manner with O,O donor sites of the phenolic - OH. Magnetic moment measurements reveal the presence of Fe(III) chelates in octahedral geometry while the Cu(II) chelates are square planar. The thermal decomposition of Fe(III) and Cu(II) complexes is studied using thermogravimetric (TGA) and differential thermal analysis (DTA) techniques. The water molecules are removed in the first step followed immediately by decomposition of the ligand molecules. The activation thermodynamic parameters, such as, energy of activation, enthalpy, entropy and free energy change of the complexes are evaluated and the relative thermal stability of the complexes are discussed.

  1. Analysis of commercial beverage products by size exclusion chromatography coupled with UV-vis absorbance detection and dynamic surface tension detection.

    PubMed

    Pierce, Karisa M; Bramanti, Emilia; Onor, Massimo; Spiniello, Roberto; Kangas, Alexandra; Skogerboe, Kristen J; Synovec, Robert E

    2010-01-15

    Multidimensional analysis of instant coffee and barley beverage samples using size exclusion chromatography (SEC) combined with a dynamic surface tension detector (DSTD) and a UV-vis absorbance detector (UV) is reported. A unique finding of this study was the action of the tetrabutylammonium (TBA) cation as a modifying agent (with bromide as the counter anion) that substantially increased the surface pressure signal and sensitivity of many of the proteins in the chromatographically separated samples. The tetrabutylammonium bromide (TBAB) enhancement of the surface pressure signal was further investigated by studying the response of 12 commercial standard proteins (alpha-lactalbumin, beta-lactoglobulin, human serum albumin (HSA), albumin from chicken egg white (OVA), bovine serum albumin (BSA), hemoglobin, alpha-chymotrypsinogen A, cytochrome C, myoglobin, RNase A, carbonic anhydrase, and lysozyme) in buffer performed using flow injection analysis (FIA) coupled with the DSTD with and without various concentrations of TBAB. The FIA-DSTD data show that 1mM TBAB enhances sensitivity of HSA detection, by lowering the limit of detection (LOD) from 2mg/mL to 0.1mg/mL. Similarly, the LOD for BSA was reduced from 1mg/mL to 0.2mg/mL. These FIA-DSTD experiments allowed the detection conditions to be optimized for further SEC-UV/DSTD experiments. Thus, the SEC-UV/DSTD system has been optimized and successfully applied to the selective analysis of surface-active protein fractions in a commercial instant coffee sample and in a soluble barley sample. The complementary selectivity of using the DSTD relative to an absorbance detector is also demonstrated. PMID:20006112

  2. Experimental (X-ray, FT-IR and UV-vis spectra) and theoretical methods (DFT study) of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol

    NASA Astrophysics Data System (ADS)

    Demircioğlu, Zeynep; Albayrak, Çiğdem; Büyükgüngör, Orhan

    2014-07-01

    A suitable single crystal of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol, formulated as C15H15N1O2, reveals that the structure is adopted to its E configuration about the azomethine Cdbnd N double bond. The compound adopts a enol-imine tautomeric form with a strong intramolecular Osbnd H⋯N hydrogen bond. The single crystal X-ray diffraction analysis at 296 K crystallizes in the monoclinic space group P21/c with a = 13.4791(11) Å, b = 6.8251(3) Å, c = 18.3561(15) Å, α = 90°, β = 129.296(5)°, γ = 90° and Z = 4. Comprehensive theoretical and experimental structural studies on the molecule have been carried out by FT-IR and UV-vis spectrometry. Optimized molecular structure and harmonic vibrational frequencies have been investigated by DFT/B3LYP method with 6-31G(d,p) basis set. Stability of the molecule, hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed by using natural bond orbital (NBO) analysis. Electronic structures were discussed by TD-DFT method and the relocation of the electron density were determined. The energetic behavior of the title compound has been examined in solvent media using polarizable continuum model (PCM). Molecular electrostatic potential (MEP), Mulliken population method and natural population analysis (NPA) have been studied. Nonlinear optical (NLO) properties were also investigated. In addition, frontier molecular orbitals analysis have been performed from the optimized geometry. An ionization potential (I), electron affinity (A), electrophilicity index (ω), chemical potential (μ), electronegativity (χ), hardness (η), and softness (S), have been investigated.

  3. Determination of size-dependent metal distribution in dissolved organic matter by SEC-UV/VIS-ICP-MS with special focus on changes in seawater.

    PubMed

    Rathgeb, Anna; Causon, Tim; Krachler, Regina; Hann, Stephan

    2016-04-01

    Iron is an essential micronutrient for all marine organisms, but it is also a growth limiting factor as the iron concentrations in the open ocean are below 1 nmol/L in sea water iron is almost entirely bound to organic ligands of the dissolved organic matter fraction, which are mostly of unknown structure. The input from rivers was traditionally considered as less important due to estuarine sedimentation processes of the mainly colloidal iron particles. However, recent studies have shown that this removal is not complete and riverine input may represent an important iron source in the open ocean. In this context, iron transport by land-derived natural organic matter (NOM), and dissolved organic matter (DOM) have been identified as carrier mechanisms for riverine iron. The aim of this work is to characterize complexes containing iron and other metals in waters simulating estuarine conditions in order to help understand which role iron-DOM compounds play in the open ocean. A method based on size-exclusion chromatography (SEC) with sequential UV/VIS and ICP-MS detection was developed for investigation of DOM size distribution and for assessment of the size-dependent metal distribution in NOM-rich surface water. Furthermore, sample matrix experiments were also performed revealing a dependence of DOM size distribution upon seawater concentration and different compounds present in seawater. Finally, efforts toward determination of DOM size with standardization with typical SEC standards indicate that only relative comparisons are possible with this approach, and that the sample matrix composition strongly influences obtained results. PMID:26814136

  4. Further Insights into Intermediate- and Mixed-Valency in Neptunium Oxoanion Compounds: Structure and Absorption Spectroscopy of K2[(NpO2)3B10O16(OH)2(NO3)2

    SciTech Connect

    Wang, Shuao; Alekseev, Evgeny V.; Depmeier, Wulf; Albrecht-Schmitt, Thomas E.

    2010-01-01

    The reaction of Np(V) chloride with molten boric acid results in the disproportionation of Np(V) into Np(IV) and Np(VI), and the crystallization of K{sub 2}[(NpO{sub 2}){sub 3}B{sub 10}O{sub 16}(OH){sub 2}(NO{sub 3}){sub 2}]. UV-vis-NIR spectroscopy demonstrates that in addition to the Np(VI) and Np(V) found in the crystal structure, Np(IV) is also present.

  5. Two and four photon absorption and nonlinear refraction in undoped, chromium doped and copper doped ZnS quantum dots

    NASA Astrophysics Data System (ADS)

    Sharma, Dimple; Malik, B. P.; Gaur, Arun

    2015-12-01

    The ZnS quantum dots (QDs) with Cr and Cu doping were synthesized by chemical co-precipitation method. The nanostructures of the prepared undoped and doped ZnS QDs were characterized by UV-vis spectroscopy, Transmission electron microscopy (TEM) and X-ray diffraction (XRD). The sizes of QDs were found to be within 3-5 nm range. The nonlinear parameters viz. Two photon absorption coefficient (β2), nonlinear refractive index (n2), third order nonlinear susceptibility (χ3) at wavelength 532 nm and Four photon absorption coefficient (β4) at wavelength 1064 nm have been calculated by Z-scan technique using nanosecond Nd:YAG laser in undoped, Cr doped and Cu doped ZnS QDs. Higher values of nonlinear parameters for doped ZnS infer that they are potential material for the development of photonics devices and sensor protection applications.

  6. Nocturnal Measurements of HONO by Differential Optical Absorption Spectroscopy

    NASA Astrophysics Data System (ADS)

    Wojtal, P.; McLaren, R.

    2011-12-01

    Differential optical absorption spectroscopy (DOAS) was used to quantify the concentration of HONO, NO2 and SO2 in the nocturnal urban atmosphere at York University over a period of one year. These measurements form a comprehensive HONO data set, including a large range of temperatures, relative humidity, surface conditions (snow, water, dry, etc.) and NO2 concentrations. Laboratory studies and observations within the nocturnal boundary layer reported in the literature suggest heterogeneous conversion of NO2 on surface adsorbed water as the major nighttime source of HONO. HONO formation and photolysis is believed to represent a major source term in the hydroxyl radical budget in polluted continental regions. Currently, most air quality models tend to significantly underpredict HONO, caused by the lack of understanding of HONO formation processes and the parameters that affect its concentration. Recently, we reported nocturnal pseudo steady states (PSS) of HONO in an aqueous marine environment and a conceptual model for HONO formation on aqueous surfaces was proposed. The data set collected at York University is being analyzed with a view towards further understanding the nighttime HONO formation mechanism and testing several hypotheses: 1) A HONO PSS can exist during certain times at night in an urban area in which the HONO concentration is independent of NO2, given the surface contains sufficient water coverage and is saturated with nitrogen containing precursors; 2) The concentration of HONO is positively correlated with temperature during periods where a PSS exists; 3) Different conversion efficiencies of NO2 to HONO exist on dry, wet and snow surfaces; 4) HONO formation has a NO2 order dependence between 0 and 2nd order, dependant on NO2 concentration, relative humidity, etc. The data set will be presented along with statistical analysis that sheds new light on the source of HONO in urban areas at night.

  7. Monitoring spacecraft atmosphere contaminants by laser absorption spectroscopy

    NASA Technical Reports Server (NTRS)

    Steinfeld, J. I.

    1975-01-01

    Data were obtained which will provide a test of the accuracy of the differential absorption method for trace contaminant detection in many-component gas mixtures. The necessary accurate absorption coefficient determinations were carried out for several gases; acetonitrile, 1,2-dichloroethane, Freon-113, furan, methyl ethyl ketone, and t-butyl alcohol. The absorption coefficients are displayed graphically. An opto-acoustic method was tested for measuring absorbance, similar to the system described by Dewey.

  8. EPR, optical absorption and luminescence studies of Cr3+-doped antimony phosphate glasses

    NASA Astrophysics Data System (ADS)

    De Vicente, F. S.; Santos, F. A.; Simões, B. S.; Dias, S. T.; Siu Li, M.

    2014-12-01

    Antimony phosphate glasses (SbPO) doped with 3 and 6 mol% of Cr3+ were studied by Electron Paramagnetic Resonance (EPR), UV-VIS optical absorption and luminescence spectroscopy. The EPR spectra of Cr3+-doped glasses showed two principal resonance signals with effective g values at g = 5.11 and g = 1.97. UV-VIS optical absorption spectra of SbPO:Cr3+ presented four characteristics bands at 457, 641, 675, and 705 nm related to the transitions from 4A2(F) to 4T1(F), 4T2(F), 2T1(G), and 2E(G), respectively, of Cr3+ ions in octahedral symmetry. Optical absorption spectra of SbPO:Cr3+ allowed evaluating the crystalline field Dq, Racah parameters (B and C) and Dq/B. The calculated value of Dq/B = 2.48 indicates that Cr3+ ions in SbPO glasses are in strong ligand field sites. The optical band gap for SbPO and SbPO:Cr3+ were evaluated from the UV optical absorption edges. Luminescence measurements of pure and Cr3+-doped glasses excited with 350 nm revealed weak emission bands from 400 to 600 nm due to the 3P1 → 1S0 electronic transition from Sb3+ ions. Cr3+-doped glasses excited with 415 nm presented Cr3+ characteristic luminescence spectra composed by two broad bands, one band centered at 645 nm (2E → 4A2) and another intense band from 700 to 850 nm (4T2 → 4A2).

  9. Direct speciation of metal and metalloid ions by optical spectroscopies

    SciTech Connect

    Tait, C.D.; Janecky, D.R.; Clark, D.L.; Ekberg, S.A.; Dixon, P.R.; Musgrave, J.A. ); Bennett, P.C. . Dept. of Geological Sciences)

    1991-01-01

    Molecular level spectroscopic investigations of organic/inorganic interactions provide important new information on sedimentary geochemistry through the identification of interactions over moderate temperature and pH ranges. Although the official title of this project indicates the use of only optical spectroscopies, a combination of Uv/Vis/IR absorption, Raman scattering, and {sup 29}Si and {sup 13}C nuclear magnetic resonance (NMR) experiments are actually employed. A major advantage of integrating spectroscopic results with diagenesis studies is the ability to directly examine the mechanisms of interactions, even in complex matrices and with competing processes. Furthermore, we are extending these techniques to probe fluid inclusions with micro Raman and luminescence techniques to directly compare laboratory results with natural reservoir systems. 25 refs., 4 figs.

  10. Chiroptical Spectroscopy

    NASA Astrophysics Data System (ADS)

    Gurst, Jerome E.

    1995-09-01

    A brief review of the literature, and Chemical and Engineering News in particular, reveals that the determination and use of optical activity is of increasing importance in today's commercial and research laboratories. The classical technique is to measure [alpha]D using a manual or recording polarimeter to provide a single value, the specific rotation at 589 nm. A spectropolarimeter can be used to determine optical activity through the UV-Visible spectrum (Optical Rotatory Dispersion [ORD]). At wavelengths far removed from electronic absorption bands, optical activity arises from circular birefringence, or the difference in the refractive index for left- and right-circularly polarized light; i.e., nL - nR does not equal zero for chiral materials. If the optical activity is measured through an absorption band, complex behavior is observed (a Cotton Effect curve). At an absorption band, chiral materials exhibit circular dichroism (CD), or a difference in the absorption of left- and right-circularly polarized light; epsilon L minus epsilon R does not equal zero. If the spectropolarimeter is set for the measurement of CD spectra, one observes what appears to be a UV-Vis spectrum except that some absorption bands are positive while others may be negative. Just as enantiomers have specific rotations that are equal and opposite at 589 nm (sodium D line), rotations are equal and opposite at all wavelengths, and CD measurements are equal and opposite at all wavelengths. Figure 1 shows the ORD curves for the enantiomeric carvones while Figure 2 contains the CD curves. The enantiomer of carvone that has the positive [alpha]D is obtained from caraway seeds and is known to have the S-configuration while the R-enantiomer is found in spearmint oil. Figure 1. ORD of S-(+)- and R-(-)-carvones Figure 2. CD of S-(+)- and R-(-)-carvones While little can be done to correlate stereochemistry with [alpha]D values, chiroptical spectroscopy (ORD and/or CD) often can be used to assign

  11. Aerosol particle absorption spectroscopy by photothermal modulation of Mie scattered light

    SciTech Connect

    Campillo, A.J.; Dodge, C.J.; Lin, H.B.

    1981-09-15

    Absorption spectroscopy of suspended submicron-sized aqueous ammonium-sulfate aerosol droplets has been performed by employing a CO/sub 2/ laser to photothermally modulate visible Mie scattered light. (AIP)

  12. Absorption spectroscopy in hollow-glass waveguides using infrared laser diodes

    SciTech Connect

    Blake, Thomas A.; Kelly, James F.; Stewart, Timothy L.; Hartman, John S.; Sharpe, Steven W.; Sams, Robert L.

    2002-07-10

    Hollow-glass waveguides may be a viable technology that, in some cases, may supplant heavier multi-pass cells such as White or Herriott cells for performing trace detection using tunable diode laser absorption spectroscopy. We report here a series of experiments for testing the suitability of waveguides for infrared spectroscopy. The loss characteristics of 1 mm bore diameter waveguides have been measured for straight and coiled lengths. Using direct absorption spectroscopy we have found that the absorption pathlength is approximately equal to the physical length of the waveguide. Broadband FM diode laser spectroscopy produces a comparable signal-to-noise ratio with less than a second of signal averaging. Finally, we have also performed near-infrared spectroscopy of nitrous oxide flowing through a waveguide using a telecommunications diode laser.

  13. In operando scanning electron microscopy and ultraviolet-visible spectroscopy studies of lithium/sulfur cells using all solid-state polymer electrolyte

    NASA Astrophysics Data System (ADS)

    Marceau, Hugues; Kim, Chi-Su; Paolella, Andrea; Ladouceur, Sébastien; Lagacé, Marin; Chaker, Mohamed; Vijh, Ashok; Guerfi, Abdelbast; Julien, Christian M.; Mauger, Alain; Armand, Michel; Hovington, Pierre; Zaghib, Karim

    2016-07-01

    Lithium/solid polymer electrolyte (SPE)/sulfur cells were studied in operando by two techniques: Scanning Electron Microscope (SEM) and ultraviolet-visible absorption spectroscopy (UV-vis). During the operation of the cell, extensive polysulfide dissolution in the solid polymer electrolyte (cross-linked polyethylene oxide) leads to the formation of a catholyte. A clear micrograph of the thick passivation layer on the sulfur-rich anode and the decreased SPE thickness by cycling confirmed the failure mechanism; the capacity decays by reducing the amount of active material, and by contributing to a charge inhibiting mechanism called polysulfide shuttle. The formation of elemental sulfur is clearly visible in real time during the charge process beyond 2.3 V. The non-destructive in operando UV-vis study also shows the presence of characteristic absorption peaks evolving with cycling, demonstrating the accumulation of various polysulfide species, and the predominant formation of S42- and of S62- during discharge and charge, respectively. This finding implies that the charge and discharge reactions are not completely reversible and proceed along different pathways.

  14. Direct and quantitative photothermal absorption spectroscopy of individual particulates

    SciTech Connect

    Tong, Jonathan K.; Hsu, Wei-Chun; Eon Han, Sang; Burg, Brian R.; Chen, Gang; Zheng, Ruiting; Shen, Sheng

    2013-12-23

    Photonic structures can exhibit significant absorption enhancement when an object's length scale is comparable to or smaller than the wavelength of light. This property has enabled photonic structures to be an integral component in many applications such as solar cells, light emitting diodes, and photothermal therapy. To characterize this enhancement at the single particulate level, conventional methods have consisted of indirect or qualitative approaches which are often limited to certain sample types. To overcome these limitations, we used a bilayer cantilever to directly and quantitatively measure the spectral absorption efficiency of a single silicon microwire in the visible wavelength range. We demonstrate an absorption enhancement on a per unit volume basis compared to a thin film, which shows good agreement with Mie theory calculations. This approach offers a quantitative approach for broadband absorption measurements on a wide range of photonic structures of different geometric and material compositions.

  15. Miniaturized King furnace permits absorption spectroscopy of small samples

    NASA Technical Reports Server (NTRS)

    Ercoli, B.; Tompkins, F. S.

    1968-01-01

    Miniature King-type furnace, consisting of an inductively heated, small diameter tantalum tube supported in a radiation shield eliminates the disadvantages of the conventional furnace in obtaining absorption spectra of metal vapors.

  16. The use of CNDO in spectroscopy. XV. Two photon absorption

    NASA Astrophysics Data System (ADS)

    Marchese, Francis T.; Seliskar, C. J.; Jaffé, H. H.

    1980-04-01

    Two-photon absorptivities have been calculated within the CNDO/S-CI molecular orbital framework of Del Bene and Jaffé utilizing the second order time dependent perturbation equations of Göppert-Mayer and polarization methods of McClain. Good agreement is found between this theory and experiment for transition energies, symmetries, and two-photon absorptivities for the following molecules: biphenyl, terphenyl, 2,2'-difluorobiphenyl, 2,2'-bipyridyl, phenanthrene, and the isoelectronic series: fluorene, carbazole, dibenzofuran.

  17. Studies on the micropolarities of bmimBF4/TX-100/toluene ionic liquid microemulsions and their behaviors characterized by UV-visible spectroscopy.

    PubMed

    Li, Na; Gao, Yan'an; Zheng, Liqiang; Zhang, Jin; Yu, Li; Li, Xinwei

    2007-01-30

    Ionic liquids (ILs), 1-butyl-3-methylimidazolium tetrafluoroborate (bmimBF4), were substituted for polar water and formed nonaqueous microemulsions with toluene by the aid of nonionic surfactant TX-100. The phase behavior of the ternary system was investigated, and microregions of bmimBF4-in-toluene (IL/O), bicontinuous, and toluene-in-bmimBF4 (O/IL) were identified by traditional electrical conductivity measurements. Dynamic light scattering (DLS) revealed the formation of the IL microemulsions. The micropolarities of the IL/O microemulsions were investigated by the UV-vis spectroscopy using the methyl orange (MO) and methylene blue (MB) as absorption probes. The results indicated that the polarity of the IL/O microemulsion increased only before the IL pools were formed, whereas a relatively fixed polar microenvironment was obtained in the IL pools of the microemulsions. Moreover, UV-vis spectroscopy has also shown that ionic salt compounds such as Ni(NO3)2, CoCl2, CuCl2, and biochemical reagent riboflavin could be solubilized into the IL/O microemulsion droplets, indicating that the IL/O microemulsions have potential application in the production of metallic or semiconductor nanomaterials, and in biological extractions or as solvents for enzymatic reactions. The IL/O microemulsions may have some expected effects due to the unique features of ILs and microemulsions. PMID:17241018

  18. Experimental study of the light absorption in sea water by thermal lens spectroscopy

    NASA Astrophysics Data System (ADS)

    Velásquez, A.; Sira, E.; Silva, S.; Cabrera, H.

    2016-01-01

    Thermal lens spectroscopy is well known as highly sensitive technique enabling measurements of low absorption and concentration determination of various compounds. The optical absorption coefficients of doubly distilled water and samples of water from different places of the open Ocean and different coastal regions have been measured at 532.8 nm wavelength using this technique. The method enables sensitive, rapid and reproducible determination of small variations of the absorption coefficient which are related with small trace contaminations in sea water.

  19. Spectroscopy and nonlinear optical absorption of bis(diphenylamino) diphenyl polyenes

    NASA Astrophysics Data System (ADS)

    Natarajan, Lalgudi V.; Kirkpatrick, Sean M.; Sutherland, Richard L.; Fleitz, Paul A.; Cooper, Thomas M.; Sowards, Laura A.; Spangler, Charles W.; Reeves, Benjamin

    1999-10-01

    The spectroscopy and nonlinear absorption of bis(diphenylamino) diphenyl polyenes have been studied in octane and dichloromethane solvents. The amines exhibit high fluorescence quantum yield and two photon excited emission. Two photon absorption cross section, (sigma) 2, was measured by Z-scan experiments. Strong two photon absorption is indicated by high values for (sigma) 2. Solvent has strong influence in the measurement of (sigma) 2 values.

  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. Method and apparatus for aerosol particle absorption spectroscopy

    DOEpatents

    Campillo, Anthony J.; Lin, Horn-Bond

    1983-11-15

    A method and apparatus for determining the absorption spectra, and other properties, of aerosol particles. A heating beam source provides a beam of electromagnetic energy which is scanned through the region of the spectrum which is of interest. Particles exposed to the heating beam which have absorption bands within the band width of the heating beam absorb energy from the beam. The particles are also illuminated by light of a wave length such that the light is scattered by the particles. The absorption spectra of the particles can thus be determined from an analysis of the scattered light since the absorption of energy by the particles will affect the way the light is scattered. Preferably the heating beam is modulated to simplify the analysis of the scattered light. In one embodiment the heating beam is intensity modulated so that the scattered light will also be intensity modulated when the particles absorb energy. In another embodiment the heating beam passes through an interferometer and the scattered light reflects the Fourier Transform of the absorption spectra.

  2. Direct and quantitative broadband absorptance spectroscopy with multilayer cantilever probes

    SciTech Connect

    Hsu, Wei-Chun; Tong, Jonathan Kien-Kwok; Liao, Bolin; Chen, Gang

    2015-04-21

    A system for measuring the absorption spectrum of a sample is provided that includes a broadband light source that produces broadband light defined within a range of an absorptance spectrum. An interferometer modulates the intensity of the broadband light source for a range of modulation frequencies. A bi-layer cantilever probe arm is thermally connected to a sample arm having at most two layers of materials. The broadband light modulated by the interferometer is directed towards the sample and absorbed by the sample and converted into heat, which causes a temperature rise and bending of the bi-layer cantilever probe arm. A detector mechanism measures and records the deflection of the probe arm so as to obtain the absorptance spectrum of the sample.

  3. Review on VUV to MIR absorption spectroscopy of atmospheric pressure plasma jets

    NASA Astrophysics Data System (ADS)

    Reuter, Stephan; Santos Sousa, Joao; Stancu, Gabi Daniel; Hubertus van Helden, Jean-Pierre

    2015-10-01

    Absorption spectroscopy (AS) represents a reliable method for the characterization of cold atmospheric pressure plasma jets. The method’s simplicity stands out in comparison to competing diagnostic techniques. AS is an in situ, non-invasive technique giving absolute densities, free of calibration procedures, which other diagnostics, such as laser-induced fluorescence or optical emission spectroscopy, have to rely on. Ground state densities can be determined without the knowledge of the influence of collisional quenching. Therefore, absolute densities determined by absorption spectroscopy can be taken as calibration for other methods. In this paper, fundamentals of absorption spectroscopy are presented as an entrance to the topic. In the second part of the manuscript, a review of AS performed on cold atmospheric pressure plasma jets, as they are used e.g. in the field of plasma medicine, is presented. The focus is set on special techniques overcoming not only the drawback of spectrally overlapping absorbing species, but also the line-of-sight densities that AS usually provides or the necessity of sufficiently long absorption lengths. Where references are not available for measurements on cold atmospheric pressure plasma jets, other plasma sources including low-pressure plasmas are taken as an example to give suggestions for possible approaches. The final part is a table summarizing examples of absorption spectroscopic measurements on cold atmospheric pressure plasma jets. With this, the paper provides a ‘best practice’ guideline and gives a compendium of works by groups performing absorption spectroscopy on cold atmospheric pressure plasma jets.

  4. Inferring runoff generation processes through high resolution spatial and temporal UV-Vis absorbance measurements in a mountainous headwater catchment in Southern Ecuador

    NASA Astrophysics Data System (ADS)

    Windhorst, David; Schob, Sarah; Zang, Carina; Crespo, Patricio; Breuer, Lutz

    2015-04-01

    The alpine grassland páramo - typically occurring in the headwater catchments of the Andes - plays an important role in flow regulation, hydropower generation and local water supply. However, hydrological and hydro-biogeochemical processes in the páramo and their potential reactions to climate and land use change are largely unknown. Therefore, we used a UV-Vis absorbance spectrometer to investigate fluxes of biochemical oxygen demand (BOD), chemical oxygen demand (COD), turbidity and nitrate (NO3-N) in a small headwater catchment (91.31 km²) in the páramo in south Ecuador on a 5 min temporal and 100 m spatial resolution to gain first insights in its hydrological functioning. Spatial sampling was realized during three snapshot sampling campaigns along the 14.2 km long stream between October 2013 and January 2014, while temporal sampling took place at a permanent sampling site within the catchment between February and June 2014. To identify the runoff generation processes the spatial patterns have been associated with local site specific (e.g. fish ponds) and sub-catchment wide (e.g. land use) characteristics. Storm flow events within the time series allowed to further study temporal changes and rotational patterns of concentration-discharge relations (hysteresis). In total, 35 events were identified to be suitable for analyzing hysteresis effects of BOD, COD, and turbidity. Nitrate concentrations could be studied for 20 events. Regardless of the flow conditions nitrate leaching increased with a growing share of non-native pine forests or pastures in the study area. During low flow conditions, the high water holding capacity of the upstream páramo areas ensured a continuous supply of BOD to the stream. Pasture and pine forest sites, mostly occurring in the downstream section of the stream, contributed to BOD only during discharge events. Contradicting the expectations the trout farms along the lower part of the streams had a relatively closed nutrient cycle and

  5. Molecular weight effects in the third-harmonic generation spectroscopy of thin films of the conjugated polymer MEH-PPV.

    PubMed

    Bahtiar, Ayi; Koynov, Kaloian; Ahn, Taek; Bubeck, Christoph

    2008-03-27

    Thin spin-cast films of poly[2-methoxy-5-(2'-ethyl-hexyloxy)-1,4-phenylenevinylene] (MEH-PPV) were prepared from samples whose weight-average molecular weight (Mw) was varied in the range of 10-1600 kg/mol. We have characterized the films by means of transmission and reflection ultraviolet-visible-near-infrared (UV-vis-NIR) spectroscopy to derive the linear optical constants, and third-harmonic generation spectroscopy with variable laser wavelengths to get the modulus and phase angles of the complex third-order nonlinear optical susceptibility chi(3). Increasing molecular weight yields films with significantly larger chi(3) values, absorption coefficients, and refractive indices. The chi(3) values of films from the largest and lowest Mw differ by a factor of 4, which is caused by chain orientation effects, local field effects, and changes of the effective conjugation length. PMID:18311961

  6. [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

  7. Studies of Arctic Middle Atmosphere Chemistry using Infrared Absorption Spectroscopy

    NASA Astrophysics Data System (ADS)

    Lindenmaier, Rodica

    The objective of this Ph.D. project is to investigate Arctic middle atmosphere chemistry using solar infrared absorption spectroscopy. These measurements were made at the Polar Environment Atmospheric Research Laboratory (PEARL) at Eureka, Nunavut, which is operated by the Canadian Network for the Detection of Atmospheric Change (CANDAC). This research is part of the CANDAC/PEARL Arctic Middle Atmosphere Chemistry theme and aims to improve our understanding of the processes controlling the stratospheric ozone budget using measurements of the concentrations of stratospheric constituents. The instrument, a Bruker IFS 125HR Fourier transform infrared (FTIR) spectrometer, has been specifically designed for high-resolution measurements over a broad spectral range and has been used to measure reactive species, source gases, reservoirs, and dynamical tracers at PEARL since August 2006. The first part of this research focuses on the optimization of ozone retrievals, for which 22 microwindows were studied and compared. The spectral region from 1000 to 1005 cm-1 was found to be the most sensitive in both the stratosphere and troposphere, giving the highest number of independent pieces of information and the smallest total error for retrievals at Eureka. Similar studies were performed in coordination with the Network for the Detection of Atmospheric Composition Change for nine other species, with the goal of improving and harmonizing the retrieval parameters among all Infrared Working Group sites. Previous satellite validation exercises have identified the highly variable polar conditions of the spring period to be a challenge. In this work, comparisons between the 125HR and ACE-FTS (Atmospheric Chemistry Experiment-Fourier transform spectrometer) from 2007 to 2010 have been used to develop strict criteria that allow the ground and satellite-based instruments to be confidently compared. After applying these criteria, the differences between the two instruments were generally

  8. Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT) investigation, UV-Vis, MEP, HOMO-LUMO and NBO/NLMO of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide

    NASA Astrophysics Data System (ADS)

    Saravanan, R. R.; Seshadri, S.; Gunasekaran, S.; Mendoza-Meroño, R.; Garcia-Granda, S.

    2014-03-01

    Crystallographic, experimental (FT-IR and FT-RS) and theoretical density function theory (DFT) and UV-Vis spectra of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide) (ECET) are investigated. The optimized geometry of the compound was calculated from the DFT-B3LYP gradient calculations employing 6-31G (d,p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values. Molecular stability has been analyzed using Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis and the limits of the molecular electrostatic potential observed. The calculated HOMO and LUMO energies show the charge transfer occurs within the molecule.

  9. Enhancement of two photon absorption with Ni doping in the dilute magnetic semiconductor ZnO crystalline nanorods

    SciTech Connect

    Rana, Amit Kumar; Kumar, Yogendra; Arjunan, M.S.; Sen, Somaditya; Shirage, Parasharam M. E-mail: paras.shirage@gmail.com; J, Aneesh; Adarsh, K. V.

    2015-12-07

    In this letter, we have investigated the third-order optical nonlinearities of high-quality Ni doped ZnO nanorods crystallized in wurtzite lattice, prepared by the wet chemical method. In our experiments, we found that the two photon absorption coefficient (β) increases by as much as 14 times, i.e., 7.6 ± 0.4 to 112 ± 6 cm/GW, when the Ni doping is increased from 0% to 10%. The substantial enhancement in β is discussed in terms of the bandgap scaling and Ni doping. Furthermore, we also show that the optical bandgap measured by UV-Vis and photoluminescence spectroscopies, continuously redshift with increasing Ni doping concentration. We envision that the strong nonlinear optical properties together with their dilute magnetic effects, they form an important class of materials for potential applications in magneto-optical and integrated optical chips.

  10. Enhancement of two photon absorption with Ni doping in the dilute magnetic semiconductor ZnO crystalline nanorods

    NASA Astrophysics Data System (ADS)

    Rana, Amit Kumar; J, Aneesh; Kumar, Yogendra; M. S, Arjunan; Adarsh, K. V.; Sen, Somaditya; Shirage, Parasharam M.

    2015-12-01

    In this letter, we have investigated the third-order optical nonlinearities of high-quality Ni doped ZnO nanorods crystallized in wurtzite lattice, prepared by the wet chemical method. In our experiments, we found that the two photon absorption coefficient (β) increases by as much as 14 times, i.e., 7.6 ± 0.4 to 112 ± 6 cm/GW, when the Ni doping is increased from 0% to 10%. The substantial enhancement in β is discussed in terms of the bandgap scaling and Ni doping. Furthermore, we also show that the optical bandgap measured by UV-Vis and photoluminescence spectroscopies, continuously redshift with increasing Ni doping concentration. We envision that the strong nonlinear optical properties together with their dilute magnetic effects, they form an important class of materials for potential applications in magneto-optical and integrated optical chips.

  11. X-ray absorption spectroscopy of chicken sulfite oxidase crystals

    SciTech Connect

    George, G.N.; Pickering, I.J.; Kisker, C.

    1999-05-17

    Sulfite oxidase catalyzes the physiologically vital oxidation of sulfite to sulfate. Recently, the crystal structure of chicken sulfite oxidase has been reported at 1.9 {angstrom} resolution. In contrast to the information available from previous X-ray absorption spectroscopic studies, the active site indicated by crystallography was a mono-oxo species. Because of this the possibility that the crystals did in fact contain a reduced molybdenum species was considered in the crystallographic work. The authors report herein an X-ray absorption spectroscopic study of polycrystalline sulfite oxidase prepared in the same manner as the previous single-crystal samples, and compare this with data for frozen solutions of oxidized and reduced enzyme.

  12. Limiting resolution of linear absorption spectroscopy in thin gas cells

    NASA Astrophysics Data System (ADS)

    Izmailov, A. Ch.

    2010-06-01

    The most narrow sub-Doppler frequency resonances in the linear absorption of monochromatic radiation that propagates in the normal direction through a cell containing a layer of rarefied gas medium with a thickness smaller than or on the order of the wavelength of this radiation are theoretically studied. The calculation is performed using as an example a three-dimensional gas cell shaped like a rectangular parallelepiped. It is shown that the width and amplitude of considered sub-Doppler resonances (in the vicinity of centers of rather weak quantum transitions) significantly depend on the transit relaxation of atomic particles, which is determined by their transit times through the irradiated region of the cell both in longitudinal and in transverse directions. The restrictions of the approximation of the planar one-dimensional cell that was previously used in such calculations are determined. Possible applications of linear absorption resonances in ultrathin (nanometer) gas cells as references for optical frequency standards are discussed.

  13. X-Ray Absorption Spectroscopy Of Thin Foils Irradiated By An Ultra-short Laser Pulse

    SciTech Connect

    Renaudin, P.; Blancard, C.; Cosse, P.; Faussurier, G.; Lecherbourg, L.; Audebert, P.; Bastiani-Ceccotti, S.; Geindre, J.-P.; Shepherd, R.

    2007-08-02

    Point-projection K-shell absorption spectroscopy has been used to measure absorption spectra of transient plasma created by an ultra-short laser pulse. The 1s-2p and 1s-3p absorption lines of weakly ionized aluminum and the 2p-3d absorption lines of bromine were measured over an extended range of densities in a low-temperature regime. Independent plasma characterization was obtained using frequency domain interferometry diagnostic (FDI) that allows the interpretation of the absorption spectra in terms of spectral opacities. Assuming local thermodynamic equilibrium, spectral opacity calculations have been performed using the density and temperature inferred from the FDI diagnostic to compare to the measured absorption spectra. A good agreement is obtained when non-equilibrium effects due to non-stationary atomic physics are negligible at the x-ray probe time.

  14. X-Ray Absorption Spectroscopy Of Thin Foils Irradiated By An Ultra-short Laser Pulse

    NASA Astrophysics Data System (ADS)

    Renaudin, P.; Lecherbourg, L.; Blancard, C.; Cossé, P.; Faussurier, G.; Audebert, P.; Bastiani-Ceccotti, S.; Geindre, J.-P.; Shepherd, R.

    2007-08-01

    Point-projection K-shell absorption spectroscopy has been used to measure absorption spectra of transient plasma created by an ultra-short laser pulse. The 1s-2p and 1s-3p absorption lines of weakly ionized aluminum and the 2p-3d absorption lines of bromine were measured over an extended range of densities in a low-temperature regime. Independent plasma characterization was obtained using frequency domain interferometry diagnostic (FDI) that allows the interpretation of the absorption spectra in terms of spectral opacities. Assuming local thermodynamic equilibrium, spectral opacity calculations have been performed using the density and temperature inferred from the FDI diagnostic to compare to the measured absorption spectra. A good agreement is obtained when non-equilibrium effects due to non-stationary atomic physics are negligible at the x-ray probe time.

  15. Multinozzle supersonic expansion for Fourier transform absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Georges, R.; Durry, G.; Bach, M.; Pétrisse, R.; Jost, R.; Herman, M.

    1995-12-01

    A new supersonic expansion made of several, up to 31 aligned nozzles, on top of a set of powerful Roots blowers has been built. Adequate optics allowed the recording of infrared absorption spectra in a cell with a Fourier transform interferometer, at high spectral resolution. The system was tested with N 2O, between 2000 and 4800 cm -1. The ν1 + 2 ν2 + ν3 combination band, estimated to be some 10000 times weaker than the ν2 fundamental, could be observed among all the other expected bands, thus setting a limit for the sensitivity of the system. The formation of large N 2O clusters was observed.

  16. Absorption spectroscopy of a laboratory photoionized plasma experiment at Z

    SciTech Connect

    Hall, I. M.; Durmaz, T.; Mancini, R. C.; Bailey, J. E.; Rochau, G. A.; Golovkin, I. E.; MacFarlane, J. J.

    2014-03-15

    The Z facility at the Sandia National Laboratories is the most energetic terrestrial source of X-rays and provides an opportunity to produce photoionized plasmas in a relatively well characterised radiation environment. We use detailed atomic-kinetic and spectral simulations to analyze the absorption spectra of a photoionized neon plasma driven by the x-ray flux from a z-pinch. The broadband x-ray flux both photoionizes and backlights the plasma. In particular, we focus on extracting the charge state distribution of the plasma and the characteristics of the radiation field driving the plasma in order to estimate the ionisation parameter.

  17. Single-dot absorption spectroscopy and theory of silicon nanocrystals

    NASA Astrophysics Data System (ADS)

    Sychugov, Ilya; Pevere, Federico; Luo, Jun-Wei; Zunger, Alex; Linnros, Jan

    2016-04-01

    Photoluminescence excitation measurements have been performed on single, unstrained oxide-embedded Si nanocrystals. Having overcome the challenge of detecting weak emission, we observe four broad peaks in the absorption curve above the optically emitting state. Atomistic calculations of the Si nanocrystal energy levels agree well with the experimental results and allow identification of some of the observed transitions. An analysis of their physical nature reveals that they largely retain the indirect band-gap structure of the bulk material with some intermixing of direct band-gap character at higher energies.

  18. A GAS TEMPERATURE PROFILE BY INFRARED EMISSION-ABSORPTION SPECTROSCOPY

    NASA Technical Reports Server (NTRS)

    Buchele, D. R.

    1994-01-01

    This computer program calculates the temperature profile of a flame or hot gas. Emphasis is on profiles found in jet engine or rocket engine exhaust streams containing water vapor or carbon dioxide as radiating gases. The temperature profile is assumed to be axisymmetric with a functional form controlled by two variable parameters. The parameters are calculated using measurements of gas radiation at two wavelengths in the infrared spectrum. Infrared emission and absorption measurements at two or more wavelengths provide a method of determining a gas temperature profile along a path through the gas by using a radiation source and receiver located outside the gas stream being measured. This permits simplified spectral scanning of a jet or rocket engine exhaust stream with the instrumentation outside the exhaust gas stream. This program provides an iterative-cyclic computation in which an initial assumed temperature profile is altered in shape until the computed emission and absorption agree, within specified limits, with the actual instrument measurements of emission and absorption. Temperature determination by experimental measurements of emission and absorption at two or more wavelengths is also provided by this program. Additionally, the program provides a technique for selecting the wavelengths to be used for determining the temperature profiles prior to the beginning of the experiment. By using this program feature, the experimenter has a higher probability of selecting wavelengths which will result in accurate temperature profile measurements. This program provides the user with a technique for determining whether this program will be sufficiently accurate for his particular application, as well as providing a means of finding the solution. The input to the program consists of four types of data: (1) computer program control constants, (2) measurements of gas radiance and transmittance at selected wavelengths, (3) tabulations from the literature of gas

  19. A heated chamber burner for atomic absorption spectroscopy.

    PubMed

    Venghiattis, A A

    1968-07-01

    A new heated chamber burner is described. The burner is of the premixed type, and burner heads of the types conventionally used in atomic absorption may be readily adapted to it. This new sampling system has been tested for Ag, Al, Ca, Cu, Fe, Mg, Mn, Ni, Pb, Si, Ti, and Zn in aqueous solutions. An improvement of the order of ten times has been obtained in sensitivity, and in detection limits as well, for the elements determined. Interferences controllable are somewhat more severe than in conventional burners but are controllable. PMID:20068792

  20. Simulation-based comparison of noise effects in wavelength modulation spectroscopy and direct absorption TDLAS

    NASA Astrophysics Data System (ADS)

    Lins, B.; Zinn, P.; Engelbrecht, R.; Schmauss, B.

    2010-08-01

    A simulative investigation of noise effects in wavelength modulation spectroscopy (WMS) and direct absorption diode laser absorption spectroscopy is presented. Special attention is paid to the impact of quantization noise of the analog-to-digital conversion (ADC) of the photodetector signal in the two detection schemes with the goal of estimating the necessary ADC resolution for each technique. With laser relative intensity noise (RIN), photodetector shot noise and thermal amplifier noise included, the strategies used for noise reduction in direct and wavelength modulation spectroscopy are compared by simulating two respective systems. Results show that because of the combined effects of dithering by RIN and signal averaging, the resolutions required for the direct absorption setup are only slightly higher than for the WMS setup. Only for small contributions of RIN an increase in resolution will significantly improve signal quality in the direct scheme.

  1. [Retrieval of tropospheric NO2 by multi axis differential optical absorption spectroscopy].

    PubMed

    Xu, Jin; Xie, Pin-hua; Si, Fu-qi; Dou, Ke; Li, Ang; Liu, Yu; Liu, Wen-qing

    2010-09-01

    A method of retrieving NO2 in troposphere based on multi axis differential optical absorption spectroscopy (MAX-DOAS) was introduced. The differential slant column density (dSCD) of NO2 was evaluated by differential optical absorption spectroscopy (DOAS), removing the Fraunhofer structure and Ring effect. Combining the results of different observing directions, the tropospheric NO2 differential slant column density (deltaSCD) was evaluated, and the air mass factor (AMF) was calculated with the radiative transfer model SCIATRAN and the tropospheric NO2 vertical column density (VCD) was retrieved. To ensure the accuracy of the results, it was compared with the results of long path differential optical absorption spectroscopy (LP-DOAS), a good accordance was shown with the correlation coefficients of 0.94027 and 0.96924. PMID:21105419

  2. Binding of chrysoidine to catalase: spectroscopy, isothermal titration calorimetry and molecular docking studies.

    PubMed

    Yang, Bingjun; Hao, Fang; Li, Jiarong; Chen, Dongliang; Liu, Rutao

    2013-11-01

    Chrysoidine is an industrial azo dye and the presence of chrysoidine in water and food has become an environmental concern due to its negative effects on human beings. In this work, the interactions between chrysoidine and bovine liver catalase (BLC) were explored. Obvious loss in catalytic activity was observed after incubation of BLC with chrysoidine, and the inhibition effect of BLC was found to be of the non-competitive type. No profound conformational change of BLC occurs in the presence of chrysoidine as revealed by UV-vis absorption, circular dichroism and fluorescence spectroscopy studies. Isothermal titration calorimetry results indicate that catalase has two sets of binding sites for chrysoidine. Further, molecular docking simulations show that chrysoidine is located within the bottleneck in the main channel of the substrate to the active site of BLC, which explain the activity inhibition of BLC by chrysoidine. PMID:24001681

  3. Growth, spectroscopy properties and DFT based PCM calculations of guanidinium chlorochromate

    NASA Astrophysics Data System (ADS)

    Suvitha, A.; Sathyanarayanamoorthi, V.; Murugakoothan, P.

    2013-06-01

    Nonlinear optical single crystals of guanidinium chlorochromate [GCC] are grown by slow evaporation solution growth technique using water as the solvent. Purity of crystals is increased by the method of recrystallization. The solubility of the material is measured at various temperatures in de-ionized water. The grown crystals are characterized by single crystal XRD for obtaining unit cell parameters. The presence of functional groups and modes of vibrations are identified by FT-IR spectroscopy. The chemical structure of crystal is established by FT-NMR techniques. The UV-vis-NIR spectrum of GCC shows less absorption and good transmittance in the entire visible region enabling its use in optical application. Also, the Kurtz powder second harmonic generation test shows that the compound is a potential material for optical second harmonic generation. The theoretical vibration frequency of HC(NH2)3 and [C(NH2)3]2 are analyzed in different solvent media.

  4. Growth, spectroscopy properties and DFT based PCM calculations of guanidinium chlorochromate.

    PubMed

    Suvitha, A; Sathyanarayanamoorthi, V; Murugakoothan, P

    2013-06-01

    Nonlinear optical single crystals of guanidinium chlorochromate [GCC] are grown by slow evaporation solution growth technique using water as the solvent. Purity of crystals is increased by the method of recrystallization. The solubility of the material is measured at various temperatures in de-ionized water. The grown crystals are characterized by single crystal XRD for obtaining unit cell parameters. The presence of functional groups and modes of vibrations are identified by FT-IR spectroscopy. The chemical structure of crystal is established by FT-NMR techniques. The UV-vis-NIR spectrum of GCC shows less absorption and good transmittance in the entire visible region enabling its use in optical application. Also, the Kurtz powder second harmonic generation test shows that the compound is a potential material for optical second harmonic generation. The theoretical vibration frequency of HC(NH2)3 and [C(NH2)3]2 are analyzed in different solvent media. PMID:23578533

  5. Absorption spectroscopy in the ultraviolet and visible spectral range of hexavalent chromium aqueous solutions

    NASA Astrophysics Data System (ADS)

    Mignani, Anna G.; Spadoni, Lorenzo

    1999-09-01

    In order to demonstrate the possibility of performing direct absorption spectroscopy of Hexavalent Chromium aqueous solutions, absorption measurements were performed at the dual- beam spectrophotometer in the 250 - 850 nm spectral range, with 10 mm and 100 mm path lengths. Low concentration (26 - 520 (mu) g/l) (and high concentration (2.6 - 52 mg/l) solutions were analyzed, showing that it is possible to implement a basic instrumentation for risk condition monitoring and a more advanced instrumentation for quantitative measurements.

  6. Synthesis, crystal structure analysis, spectral IR, NMR UV-Vis investigations, NBO and NLO of 2-benzoyl-N-(4-chlorophenyl)-3-oxo-3-phenylpropanamide with use of X-ray diffractions studies along with DFT calculations

    NASA Astrophysics Data System (ADS)

    Demir, Sibel; Sarioğlu, Ahmet Oral; Güler, Semih; Dege, Necmi; Sönmez, Mehmet

    2016-08-01

    The title compound, 2-benzoyl-N-(4-chlorophenyl)-3-oxo-3-phenylpropanamide compound (C22H16NO3Cl) has been synthesized and characterized by X-ray diffraction, IR, 1H and 13C NMR and UV-Vis spectra. Optimized geometrical structure, harmonic vibrational frequencies and chemical shifts were computed using hybrid-DFT (B3LYP and B3PW91) methods and 6-311G(d,p) as the basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The calculated optimized geometries, vibrational frequencies and 1H NMR chemical shift values are in strong agreement with experimentally measured values. UV-Vis spectrum of the title compound, was also recorded and the electronic properties, such as calculated energies, excitation energies, oscillator strengths, dipole moments and frontier orbital energies and band gap energies were computed with TDDFT-B3LYP methodolgy and using 6-311G(d,p) as the basis set. Furthermore, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP), natural bond orbital (NBO) and non linear optical (NLO) properties were performed by using B3LYP/6-311G(d,p) level for the title compound.

  7. Spectral information (gas, liquid and solid phase from EUV-VUV-UV-Vis-NIR) and related data (e.g. information concerning publications on quantum yield studies or photolysis studies) from published papers

    NASA Astrophysics Data System (ADS)

    Noelle, A.; Hartmann, G. K.; Martin-Torres, F. J.

    2010-05-01

    The science-softCon "UV/Vis+ Spectra Data Base" is a non-profit project established in August 2000 and is operated in accordance to the "Open Access" definitions and regulations of the CSPR Assessment Panel on Scientific Data and Information (International Council for Science, 2004, HYPERLINK "http://www.science-softcon.de/spectra/cspr.pdf" ICSU Report of the CSPR Assessment Panel on Data and Information; ISBN 0-930357-60-4). The on-line database contains currently about 5600 spectra (from low to very high resolution, at different temperatures and pressures) and datasheets (metadata) of about 850 substances. Additional spectra/datasheets will be added continuously. In addition more than 250 links to on-line free available original publications are provided. The interdisciplinary of this photochemistry database provides a good interaction between different research areas. So, this database is an excellent tool for scientists who investigate on different fields such as atmospheric chemistry, astrophysics, agriculture, analytical chemistry, environmental chemistry, medicine, remote sensing, etc. To ensure the high quality standard of the fast growing UV/Vis+ Spectra Data Base an international "Scientific Advisory Group" (SAG) has been established in 2004. Because of the importance of maintenance of the database the support of the scientific community is crucial. Therefore we would like to encourage all scientists to support this data compilation project thru the provision of new or missing spectral data and information.

  8. Monitoring spacecraft atmosphere contaminants by laser absorption spectroscopy

    NASA Technical Reports Server (NTRS)

    Steinfeld, J. I.

    1976-01-01

    Laser-based spectrophotometric methods which have been proposed for the detection of trace concentrations of gaseous contaminants include Raman backscattering (LIDAR) and passive radiometry (LOPAIR). Remote sensing techniques using laser spectrometry are presented and in particular a simple long-path laser absorption method (LOLA), which is capable of resolving complex mixtures of closely related trace contaminants at ppm levels is discussed. A number of species were selected for study which are representative of those most likely to accumulate in closed environments, such as submarines or long-duration manned space flights. Computer programs were developed which will permit a real-time analysis of the monitored atmosphere. Estimates of the dynamic range of this monitoring technique for various system configurations, and comparison with other methods of analysis, are given.

  9. Total absorption spectroscopy of N = 51 nucleus 85Se

    NASA Astrophysics Data System (ADS)

    Goetz, K. C.; Grzywacz, R. K.; Rykaczewski, K. P.; Karny, M.; Fialkowska, A.; Wolinska-Cichocka, M.; Rasco, B. C.; Zganjar, E. F.; Johnson, J. W.; Gross, C. J.

    2014-09-01

    An experimental campaign utilizing the Modular Total Absorption Spectrometer (MTAS) was conducted at the HRIBF facility in January of 2012. The campaign studied 22 isotopes, many of which were identified as the highest priority for decay heat analysis during a nuclear fuel cycle, see the report by the OECD-IAEA Nuclear Energy Agency in 2007. The case of 85Se will be discussed. 85Se is a Z = 34, N = 51 nucleus with the valence neutron located in the positive parity sd single particle state. Therefore, its decay properties are determined by interplay between first forbidden decays of the valence neutron and Gamow-Teller decay of a 78Ni core. Analysis of the data obtained during the January 2012 run indicates a significant increase of the beta strength function when compared with previous measurements, see Ref..

  10. Individual and collective modes of surface magnetoplasmon in thiolate-protected silver nanoparticles studied by MCD spectroscopy

    NASA Astrophysics Data System (ADS)

    Yao, Hiroshi; Shiratsu, Taisuke

    2016-05-01

    Large magneto-optical (MO) responses at the energy of localized surface plasmon resonance (LSPR), namely, surface magnetoplasmons, are demonstrated for the first time in thiolate-protected silver nanoparticles with magnetic circular dichroism (MCD) spectroscopy. The samples examined are decanethiol (DT)-, azobenzenethiol (ABT)-, and ABT/DT mixed-monolayer-protected Ag nanoparticles. ABT-protected Ag nanoparticles are somewhat aggregated and thus exhibit a broad, collective mode of plasmonic absorption, whereas other samples with highly-dispersed nanoparticles show an individual mode of LSPR absorption. In all Ag nanoparticles, a derivative-like MCD signal is observed under an applied magnetic field of 1.6 T, which can be explained in terms of two circular modes of magnetoplasmon caused by the increase (or decrease) in the Lorentz force imparted on the free electrons that oscillate in the left (or right) circular orbits in the nanosphere. For the Ag nanoparticles exhibiting an individual LSPR mode, in particular, simultaneous deconvolution analysis of UV-vis absorption and MCD spectra reveal that (i) the amplitude of the magnetoplasmonic component with lower frequency (ω-), resulting from the reduction in the confinement strength of collective electrons by the Lorentz force, is stronger than that with a higher frequency (ω+) (ii) the accurate shift or cyclotron frequency between two magnetoplasmonic modes (ωc = ω+ - ω-) is size-dependent, and presents a very large value with implications for the apparent enhancement of the local magnetic-field in the Ag nanoparticles. These results strongly suggest that the Ag-thiolate layer or Ag-S bonding on the nanoparticle surface plays a significant role in the MO enhancement.Large magneto-optical (MO) responses at the energy of localized surface plasmon resonance (LSPR), namely, surface magnetoplasmons, are demonstrated for the first time in thiolate-protected silver nanoparticles with magnetic circular dichroism (MCD

  11. Examination of the local structure in composite and lowdimensional semiconductor by X-ray Absorption Spectroscopy

    SciTech Connect

    Lawniczak-Jablonska, K.; Demchenko, I.N.; Piskorska, E.; Wolska,A.; Talik, E.; Zakharov, D.N.; Liliental-Weber, Z.

    2006-09-25

    X-ray absorption methods have been successfully used to obtain quantitative information about local atomic composition of two different materials. X-ray Absorption Near Edge Structure analysis and X-Ray Photoelectron Spectroscopy allowed us to determine seven chemical compounds and their concentrations in c-BN composite. Use of Extended X-ray Absorption Fine Structure in combination with Transmission Electron Microscopy enabled us to determine the composition and size of buried Ge quantum dots. It was found that the quantum dots consisted out of pure Ge core covered by 1-2 monolayers of a layer rich in Si.

  12. Absorption spectroscopy of powdered materials using time-resolved diffuse optical methods.

    PubMed

    D'Andrea, Cosimo; Obraztsova, Ekaterina A; Farina, Andrea; Taroni, Paola; Lanzani, Guglielmo; Pifferi, Antonio

    2012-11-10

    In this paper a novel method, based on time-resolved diffuse optical spectroscopy, is proposed to measure the absorption of small amounts of nanostructured powder materials independent of scattering. Experimental validation, in the visible and near-infrared spectral range, has been carried out on India Inkparticles. The effectiveness of the technique to measure scattering-free absorption is demonstrated on carbon nanotubes. The comparison between the absorption spectra acquired by the proposed method and conventional measurements performed with a commercial spectrophotometer is discussed. PMID:23142900

  13. Difference Between Far-Infrared Photoconductivity Spectroscopy and Absorption Spectroscopy: Theoretical Evidence of the Electron Reservoir Mechanism

    NASA Astrophysics Data System (ADS)

    Toyoda, Tadashi; Fujita, Maho; Uchida, Tomohisa; Hiraiwa, Nobuyoshi; Fukuda, Taturo; Koizumi, Hideki; Zhang, Chao

    2013-08-01

    The intriguing difference between far-infrared photoconductivity spectroscopy and absorption spectroscopy in the measurement of the magnetoplasmon frequency in GaAs quantum wells reported by Holland et al. [Phys. Rev. Lett. 93, 186804 (2004)] remains unexplained to date. This Letter provides a consistent mechanism to solve this puzzle. The mechanism is based on the electron reservoir model for the integer quantum Hall effect in graphene [Phys. Lett. A 376, 616 (2012)]. We predict sharp kinks to appear in the magnetic induction dependence of the magnetoplasmon frequency at very low temperatures such as 14 mK in the same GaAs quantum well sample used by Holland et al..

  14. Quartz crystal microbalance and infrared reflection absorption spectroscopy characterization of bisphenol A absorption in the poly(acrylate) thin films.

    PubMed

    Li, Guifeng; Morita, Shigeaki; Ye, Shen; Tanaka, Masaru; Osawa, Masatoshi

    2004-02-01

    The absorption process of bisphenol A (BPA) in a number of poly(acrylate) thin films, such as poly(2-methoxyethyl acrylate) (PMEA), poly(ethyl acrylate) (PEA), poly(n-butyl methacrylate) (PBMA), and poly(methyl methacrylate) (PMMA), has been investigated by quartz crystal microbalance (QCM) and infrared reflection absorption spectroscopy (IRRAS) measurements. Both QCM and IRRAS measurements show that the BPA molecules absorb in PMEA, PEA, and PBMA thin films but not in PMMA thin film. The differences in the BPA absorption behavior are mainly attributed to the difference in the glass transition temperature (T(g)) between these polymers. This absorption behavior also depends on the BPA concentration and polymer film thickness. Furthermore, IRRAS characterization demonstrates that the hydrogen bonding is formed between the hydroxyl group in BPA and the carbonyl group in the poly(acrylate) thin films. BPA molecule absorbed in these polymer thin films can be removed by ethanol rinse treatment. By optimizing experimental conditions for the QCM electrode modified by PMEA thin film, detection limitation of approximately 1 ppb for BPA can be realized by the in situ QCM measurement. This method is expected to be a sensitive in situ detection way for trace BPA in the environmental study. PMID:14750877

  15. Effects of sampling methods on the quantity and quality of dissolved organic matter in sediment pore waters as revealed by absorption and fluorescence spectroscopy.

    PubMed

    Chen, Meilian; Lee, Jong-Hyeon; Hur, Jin

    2015-10-01

    Despite literature evidence suggesting the importance of sampling methods on the properties of sediment pore waters, their effects on the dissolved organic matter (PW-DOM) have been unexplored to date. Here, we compared the effects of two commonly used sampling methods (i.e., centrifuge and Rhizon sampler) on the characteristics of PW-DOM for the first time. The bulk dissolved organic carbon (DOC), ultraviolet-visible (UV-Vis) absorption, and excitation-emission matrixes coupled with parallel factor analysis (EEM-PARAFAC) of the PW-DOM samples were compared for the two sampling methods with the sediments from minimal to severely contaminated sites. The centrifuged samples were found to have higher average values of DOC, UV absorption, and protein-like EEM-PARAFAC components. The samples collected with the Rhizon sampler, however, exhibited generally more humified characteristics than the centrifuged ones, implying a preferential collection of PW-DOM with respect to the sampling methods. Furthermore, the differences between the two sampling methods seem more pronounced in relatively more polluted sites. Our observations were possibly explained by either the filtration effect resulting from the smaller pore size of the Rhizon sampler or the desorption of DOM molecules loosely bound to minerals during centrifugation, or both. Our study suggests that consistent use of one sampling method is crucial for PW-DOM studies and also that caution should be taken in the comparison of data collected with different sampling methods. PMID:25994263

  16. Laboratory atomic transition data for precise optical quasar absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Murphy, Michael T.; Berengut, Julian C.

    2014-02-01

    Quasar spectra reveal a rich array of important astrophysical information about galaxies which intersect the quasar line of sight. They also enable tests of the variability of fundamental constants over cosmological time- and distance-scales. Key to these endeavours are the laboratory frequencies, isotopic and hyperfine structures of various metal-ion transitions. Here, we review and synthesize the existing information about these quantities for 43 transitions which are important for measuring possible changes in the fine-structure constant, α, using optical quasar spectra, i.e. those of Na, Mg, Al, Si, Ca, Cr, Mn, Fe, Ni and Zn. We also summarize the information currently missing that precludes more transitions being used. We present an up-to-date set of coefficients, q, which define the sensitivity of these transitions to variations in α. New calculations of isotopic structures and q-coefficients are performed for Si II and Ti II, including Si II λ1808 and Ti IIλλ1910.6/1910.9 for the first time. Finally, simulated absorption-line spectra are used to illustrate the systematic errors expected if the isotopic/hyperfine structures are omitted from profile fitting analyses. To ensure transparency, repeatability and currency of the data and calculations, we supply a comprehensive data base as Supporting Information. This will be updated as new measurements and calculations are performed.

  17. Subpicosecond IR transient absorption spectroscopy: measurement of internal conversion rates in DABCO vapor

    NASA Astrophysics Data System (ADS)

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

    1987-09-01

    An apparatus combining subpicosecond 248.5 nm pump pulses with a time-resolved subpicosecond broadband infrared absorption spectroscopy probe has been utilized to measure an internal conversion rate in 1,4-diazabicyclo[2.2.2]octane vapor. A subpicosecond (⪅ 500 fs) internal conversion rate has been determined.

  18. LISA: the Italian CRG beamline for x-ray Absorption Spectroscopy at ESRF

    NASA Astrophysics Data System (ADS)

    d'Acapito, F.; Trapananti, A.; Puri, A.

    2016-05-01

    LISA is the acronym of Linea Italiana per la Spettroscopia di Assorbimento di raggi X (Italian beamline for X-ray Absorption Spectroscopy) and is the upgrade of the former GILDA beamline installed on the BM08 bending magnet port of European Synchrotron Radiation Facility (ESRF). Within this contribution a full description of the project is provided.

  19. Application of x-ray absorption spectroscopy to the study of corrosion and inhibition

    SciTech Connect

    Davenport, A.J.; Isaacs, H.S.

    1991-01-01

    X-ray absorption spectroscopy is a powerful technique for determination of valency and coordination. Measurements can be made in air or in situ under electrochemical control. The technique will be described and its application to the analysis of passive oxide films, corrosion products, and inhibitors will be reviewed.

  20. 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.