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Sample records for quantitative uv-visible spectroscopy

  1. Advances in Quantitative UV-Visible Spectroscopy for Clinical and Pre-clinical Application in Cancer

    PubMed Central

    Brown, J. Quincy; Vishwanath, Karthik; Palmer, Gregory M.; Ramanujam, Nirmala

    2009-01-01

    Summary Methods of optical spectroscopy which provide quantitative, physically or physiologically meaningful measures of tissue properties are an attractive tool for the study, diagnosis, prognosis, and treatment of various cancers. Recent development of methodologies to convert measured reflectance and fluorescence spectra from tissue to cancer-relevant parameters such as vascular volume, oxygenation, extracellular matrix extent, metabolic redox states, and cellular proliferation have significantly advanced the field of tissue optical spectroscopy. The number of publications reporting quantitative tissue spectroscopy results in the UV-visible wavelength range has increased sharply in the last 3 years, and includes new and emerging studies which correlate optically-measured parameters with independent measures such as immunohistochemistry, which should aid in increased clinical acceptance of these technologies. PMID:19268567

  2. Multiwavelength UV/visible spectroscopy for the quantitative investigation of platelet quality

    NASA Astrophysics Data System (ADS)

    Mattley, Yvette D.; Leparc, German F.; Potter, Robert L.; Garcia-Rubio, Luis H.

    1998-04-01

    The quality of platelets transfused is vital to the effectiveness of the transfusion. Freshly prepared, discoid platelets are the most effective treatment for preventing spontaneous hemorrhage or for stopping an abnormal bleeding event. Current methodology for the routine testing of platelet quality involves random pH testing of platelet rich plasma and visual inspection of platelet rich plasma for a swirling pattern indicative of the discoid shape of the cells. The drawback to these methods is that they do not provide a quantitative and objective assay for platelet functionality that can be used on each platelet unit prior to transfusion. As part of a larger project aimed at characterizing whole blood and blood components with multiwavelength UV/vis spectroscopy, isolated platelets and platelet in platelet rich plasma have been investigated. Models based on Mie theory have been developed which allow for the extraction of quantitative information on platelet size, number and quality from multi-wavelength UV/vis spectra. These models have been used to quantify changes in platelet rich plasma during storage. The overall goal of this work is to develop a simple, rapid quantitative assay for platelet quality that can be used prior to platelet transfusion to ensure the effectiveness of the treatment. As a result of this work, the optical properties for isolated platelets, platelet rich plasma and leukodepleted platelet rich plasma have been determined.

  3. Uv-Visible and Infrared Spectroscopy of Carbon Cluster Molecules in Solid Argon.

    NASA Astrophysics Data System (ADS)

    Kurtz, Joe

    The UV-visible absorption spectrum of carbon vapor trapped in solid argon at low temperature contains many intense features, but only those of C_2 and C_3 have been identified. For this work, graphite vapor was produced under high vacuum conditions and condensed with argon onto a cold ( ~10K) substrate. The resulting matrix-isolated carbon molecules were analyzed with both UV-visible and infrared absorption spectroscopy. Slight warming of the sample allowed formation of larger molecules and subsequent spectra traced the growth of their absorption features. The experiment associated infrared features to particular UV -visible features via their growth curves. The most reliable correlations are listed below. Theoretical calculations of equilibrium geometries and IR vibrational frequencies were performed on linear and nearly linear carbon chain molecules from C _3 to C_9 at the HF/SCF level of theory and from C_3 to C_7 at the MP2 level of theory, both using the 6-31G^{rm *} basis set. Tentative assignment of the UV-visible features to molecules was made based on these considerations and on the following: the experimental IR/UV-visible correlations, previous experimental IR work, and modeling of the growth of the UV-visible features during matrix annealing.(DIAGRAM, TABLE OR GRAPHIC OMITTED...PLEASE SEE DAI).

  4. Analysis of Fungal Pellets by UV-Visible Spectrum Diffuse Reflectance Spectroscopy

    PubMed Central

    Letan, Domen; Podgornik, Helena; Perdih, Anton

    1993-01-01

    The application of the UV-visible spectrum diffuse reflectance spectroscopy for the determination of intracellular pH in vivo, for determination of cytochrome content, and for the noninvasive in vivo detection of the redox state of fungal mitochondrial cytochromes in filamentous fungi is introduced. The time course of the intracellular pH values, mitochondrial cytochromes, and CO-binding pigments content and the correlations between the actual redox state of cytochrome aa3 and saturation of growth medium with oxygen in pellets of the basidiomycete Phanerochaete chrysosporium were determined. As the test microorganism, the yeast Saccharomyces cerevisiae was used. UV-visible spectrum diffuse reflectance spectroscopy proved to be a promising method for the quick and simple analysis of light-impermeable biological structures for which the classical transmittance spectrophotometric methods are difficult to implement. PMID:16349122

  5. The Use of UV-Visible Reflectance Spectroscopy as an Objective Tool to Evaluate Pearl Quality

    PubMed Central

    Agatonovic-Kustrin, Snezana; Morton, David W.

    2012-01-01

    Assessing the quality of pearls involves the use of various tools and methods, which are mainly visual and often quite subjective. Pearls are normally classified by origin and are then graded by luster, nacre thickness, surface quality, size, color and shape. The aim of this study was to investigate the capacity of Artificial Neural Networks (ANNs) to classify and estimate the quality of 27 different pearls from their UV-Visible spectra. Due to the opaque nature of pearls, spectroscopy measurements were performed using the Diffuse Reflectance UV-Visible spectroscopy technique. The spectra were acquired at two different locations on each pearl sample in order to assess surface homogeneity. The spectral data (inputs) were smoothed to reduce the noise, fed into ANNs and correlated to the pearls quality/grading criteria (outputs). The developed ANNs were successful in predicting pearl type, mollusk growing species, possible luster and color enhancing, donor condition/type, recipient/host color, donor color, pearl luster, pearl color, origin. The results of this study shows that the developed UV-Vis spectroscopy-ANN method could be used as a more objective method of assessing pearl quality (grading) and may become a valuable tool for the pearl grading industry. PMID:22851919

  6. [Experimental research of turbidity influence on water quality monitoring of COD in UV-visible spectroscopy].

    PubMed

    Tang, Bin; Wei, Biao; Wu, De-Cao; Mi, De-Ling; Zhao, Jing-Xiao; Feng, Peng; Jiang, Shang-Hai; Mao, Ben-Jiang

    2014-11-01

    Eliminating turbidity is a direct effect spectroscopy detection of COD key technical problems. This stems from the UV-visible spectroscopy detected key quality parameters depend on an accurate and effective analysis of water quality parameters analytical model, and turbidity is an important parameter that affects the modeling. In this paper, we selected formazine turbidity solution and standard solution of potassium hydrogen phthalate to study the turbidity affect of UV--visible absorption spectroscopy detection of COD, at the characteristics wavelength of 245, 300, 360 and 560 nm wavelength point several characteristics with the turbidity change in absorbance method of least squares curve fitting, thus analyzes the variation of absorbance with turbidity. The results show, In the ultraviolet range of 240 to 380 nm, as the turbidity caused by particle produces compounds to the organics, it is relatively complicated to test the turbidity affections on the water Ultraviolet spectra; in the visible region of 380 to 780 nm, the turbidity of the spectrum weakens with wavelength increases. Based on this, this paper we study the multiplicative scatter correction method affected by the turbidity of the water sample spectra calibration test, this method can correct water samples spectral affected by turbidity. After treatment, by comparing the spectra before, the results showed that the turbidity caused by wavelength baseline shift points have been effectively corrected, and features in the ultraviolet region has not diminished. Then we make multiplicative scatter correction for the three selected UV liquid-visible absorption spectroscopy, experimental results shows that on the premise of saving the characteristic of the Ultraviolet-Visible absorption spectrum of water samples, which not only improve the quality of COD spectroscopy detection SNR, but also for providing an efficient data conditioning regimen for establishing an accurate of the chemical measurement methods. PMID:25752050

  7. Using multiwavelength UV-visible spectroscopy for the characterization of red blood cells: An investigation of hypochromism

    NASA Astrophysics Data System (ADS)

    Nonoyama, Akihisa

    Particle analysis using multiwavelength UV-visible spectroscopy provides the potential for extracting quantitative red blood cell information, such as hemoglobin concentration, cell size, and cell count. However, if there is a significant presence of hypochromism as a result of the concentrated hemoglobin (physiological value of 33%), successful quantification of red cell values would require a correction. Hypochromism has been traditionally defined as a decrease in absorption relative to the values expected from the Beer-Lambert Law due to electronic interactions of chromophores residing in close proximity of one another. This phenomenon has been suggested to be present in macroscopic systems composed of strong chromophores such as nucleic acids, chlorophyll, and hemoglobin. The study presented in this dissertation examines the presence of hypochromism in red blood cells as a part of a larger goal to qualitatively and quantatively characterize red blood cells using multiwavelength UV-visible spectroscopy. The strategy of the study was three-fold: (1) to determine the instrumental configuration that would provide the most complete information in the acquired spectra, (2) to develop an experimental model system in which the hemoglobin content in red blood cells could be modified to various concentrations, and (3) to implement an interpretation model based on light scattering theory (which accounts for both the scattering and absorption components of the optical density spectrum) to provide quantitative information for the experimental system. By this process, hypochromicity was redefined into two categories with molecular hypochromicity representing the traditional definition and macroscopic hypochromicity being an attenuation of the absorption component due to a scattering-related effect. Successful simulations of experimental red cell spectra containing various amounts of hemoglobin were obtained using the theoretical model. Furthermore, successful quantitative interpretation of the red blood cell spectra was achieved in the context of corpuscular hemoglobin concentration, corpuscular volume, and cell count solely by accounting for the scattering and absorption effects of the particle, indicating that molecular hypochromicity was insignificant in this macroscopic system.

  8. Simple and Precise Quantification of Iron Catalyst Content in Carbon Nanotubes Using UV/Visible Spectroscopy

    PubMed Central

    Agustina, Elsye; Goak, Jeungchoon; Lee, Suntae; Seo, Youngho; Park, Jun-Young; Lee, Naesung

    2015-01-01

    Iron catalysts have been used widely for the mass production of carbon nanotubes (CNTs) with high yield. In this study, UV/visible spectroscopy was used to determine the Fe catalyst content in CNTs using a colorimetric technique. Fe ions in solution form red–orange complexes with 1,10-phenanthroline, producing an absorption peak at λ=510 nm, the intensity of which is proportional to the solution Fe concentration. A series of standard Fe solutions were formulated to establish the relationship between optical absorbance and Fe concentration. Many Fe catalysts were microscopically observed to be encased by graphitic layers, thus preventing their extraction. Fe catalyst dissolution from CNTs was investigated with various single and mixed acids, and Fe concentration was found to be highest with CNTs being held at reflux in HClO4/HNO3 and H2SO4/HNO3 mixtures. This novel colorimetric method to measure Fe concentrations by UV/Vis spectroscopy was validated by inductively coupled plasma optical emission spectroscopy, indicating its reliability and applicability to asses Fe content in CNTs. PMID:26491641

  9. UV-visible spectroscopy method for screening the chemical stability of potential antioxidants for proton exchange membrane fuel cells

    NASA Astrophysics Data System (ADS)

    Banham, Dustin; Ye, Siyu; Knights, Shanna; Stewart, S. Michael; Wilson, Mahlon; Garzon, Fernando

    2015-05-01

    A novel method based on UV-visible spectroscopy is reported for screening the chemical stability of potential antioxidant additives for proton exchange membrane fuel cells, and the chemical stabilities of three CeOx samples of varying crystallite sizes (6, 13, or 25 nm) are examined. The chemical stabilities predicted by this new screening method are compared to in-situ membrane electrode assembly (MEA) accelerated stress testing, with the results confirming that this rapid and inexpensive method can be used to accurately predict performance impacts of antioxidants.

  10. Kinetic study on bonding reaction of gelatin with CdS nanopaticles by UV-visible spectroscopy

    NASA Astrophysics Data System (ADS)

    Tang, Shihua; Wang, Baiyang; Li, Youqun

    2015-04-01

    The chemical kinetics on gelatin-CdS direct conjugates has been systematically investigated as a function of different temperature and reactant concentration (i.e. Cd2+, S2- and gelatin) by UV-visible spectroscopy, for the first time. The nonlinear fitting and the differential method were used to calculate the initial rate based on the absorbance-time data. A double logarithmic linear equation for calculating the rate constant (k) and the reaction order (n) was introduced. The reaction kinetic parameters (n, k, Ea, and Z) and activation thermodynamic parameters (?G?, ?H?, and ?S?) were obtained from variable temperature kinetic studies. The overall rate equation allowing evaluation of conditions that provide required reaction rate could be expressed as:

  11. Quantitation of cutaneous inflammation induced by reactive species generated by UV-visible irradiation of rose bengal

    SciTech Connect

    Ranadive, N.S.; Menon, I.A.; Shirwadkar, S.; Persad, S.D. )

    1989-10-01

    The present studies were undertaken to quantitate the initial inflammatory response produced by the photo-generated reactive species in rabbit skin. Rose bengal (RB), a photosensitizer dye, was injected into the skin sites at various concentrations and exposed to UV-visible light for 30-120 min. The increase in vascular permeability and the accumulation of PMNs were investigated using 125I-labeled albumin and 51Cr-labeled PMNs. RB at a concentration of 1 nmol with 120-min exposure to light enhanced vascular permeability by 3.7 times and accumulation of PMNs by 3.3 times. As low as 0.01 nmol of RB produced discernible effects. beta-Carotene (0.1 nmole) inhibited the inflammatory response by 75-100%, suggesting that the reactive species involved in this response was predominantly singlet oxygen. The increase in vascular permeability was inhibited by 48-70% by 25 micrograms of chlorpheniramine maleate. It is therefore suggested that histamine plays a major role in the initial vascular response. The studies demonstrate that this rabbit model is suitable for the quantitation of photoinduced inflammatory response which is not observable by gross anatomic procedures.

  12. Characterization of biochar-derived dissolved organic matter using UV-visible absorption and excitation-emission fluorescence spectroscopies.

    PubMed

    Jamieson, Tyler; Sager, Eric; Guguen, Cline

    2014-05-01

    In recent years, biochar has become of considerable interest for a variety of environmental applications. However, the feasibility of its application is entirely dependent on its physical and chemical properties, including the characteristics of biochar-derived dissolved organic matter (DOM). The goal of this study was to assess the use of optical analysis for the purpose of characterizing biochar-derived DOM. Three different biochars (slow pyrolysis birch and maple; fast pyrolysis maple) were produced and leached in distilled water over 17d. Samples were taken on days 3, 10, 13 and 17, filtered, and analyzed for DOC content. Samples were also subjected to optical analysis using UV-visible absorption and excitation-emission matrix (EEM) fluorescence spectroscopies. EEM fluorescence data were further analyzed using parallel factor analysis (PARAFAC). Absorbance and fluorescence results were combined and examined using principal component analysis (PCA). Significant differences in the water soluble organic carbon content were observed for all biochar types. The estimated aromaticity (SUVA254) and mean molecular weight (S275-295) of biochar-derived DOM were also found to differ based on biochar type. PARAFAC analysis identified three humic-like components and one protein-like component. Distinct DOM signatures were observed for each biochar type. Transformations in biochar DOM characteristics over time were also observed. The PCA showed a clear delineation in biochar types based on their optical properties. The results of this study indicate that optical analysis may provide valuable information regarding the characteristics of biochar-derived DOM. PMID:24359913

  13. IN-VIVO DIAGNOSIS OF CHEMICALLY INDUCED MELANOMA IN AN ANIMAL MODEL USING UV-VISIBLE AND NIR ELASTIC SCATTERING SPECTROSCOPY: PRELIMINARY TESTING.

    SciTech Connect

    C. A'AMAR; R. LEY; ET AL

    2001-01-01

    Elastic light scattering spectroscopy (ESS) has the potential to provide spectra that contain both morphological and chromophore information from tissue. We report on a preliminary study of this technique, with the hope of developing a method for diagnosis of highly-pigmented skin lesions, commonly associated with skin cancer. Four opossums were treated with dimethylbenz(a)anthracene to induce both malignant melanoma and benign pigmented lesions. Skin lesions were examined in vivo using both UV-visible and near infrared (NIR) ESS, with wavelength ranges of 330-900 nm and 900-1700 nm, respectively. Both portable systems used identical fiber-optic probe geometry throughout all of the measurements. The core diameters for illuminating and collecting fibers were 400 and 200 {micro}m, respectively, with center-to-center separation of 350 {micro}m. The probe was placed in optical contact with the tissue under investigation. Biopsies from lesions were analyzed by two standard histopathological procedures. Taking into account only the biopsied lesions, UV-visible ESS showed distinct spectral correlation for 11/13 lesions. The NIR-ESS correlated well with 12/13 lesions correctly. The results of these experiments showed that UV-visible and NIR-ESS have the potential to classify benign and malignant skin lesions, with encouraging agreement to that provided by standard histopathological examination. These initial results show potential for ESS based diagnosis of pigmented skin lesions, but further trials are required in order to substantiate the technique.

  14. Pressure induced structural change in PbPc studied by infrared and UV visible spectroscopy and theoretical calculation

    NASA Astrophysics Data System (ADS)

    Sakata, Masafumi; Sumimoto, Michinori; Gushima, Mika; Fujimoto, Hitoshi; Matsuzaki, Susumu

    2002-02-01

    Lead phthalocyanine (PbPc) has a non-planar 'shuttle-cock' structure with a C4 v molecular symmetry and forms a one-dimensional column in the crystal. We measured infrared and UV-visible spectra for the PbPc crystal under high hydrostatic pressure by using a diamond anvil cell. The IR spectrum of PbPc shows three strong peaks in the 1000-1200 cm -1 region. With increasing pressure, the intensity ratio of the middle peak to the other two peaks increased. This result suggests a structural transformation of the PbPc molecule from the shuttle-cock structure toward the planar structure with increasing pressure. In the UV-visible spectra, two remarkable changes were observed under high pressure: the peak intensity of the band at 2.7 eV was decreased, and the band at 1.5 eV was shifted to lower energy and broadened. The former feature suggests that the highest occupied molecular orbital (HOMO) band is not filled perfectly in the solid-state of PbPc under ambient pressure, and that the filling of the HOMO band occurs with increasing pressure. The change on the low energy band at 1.5 eV due to increasing pressure can be attributed to an increase in the intermolecular interaction.

  15. UV-Visible Absorption Spectroscopy Enhanced X-ray Crystallography at Synchrotron and X-ray Free Electron Laser Sources.

    PubMed

    Cohen, Aina E; Doukov, Tzanko; Soltis, Michael S

    2016-01-01

    This review describes the use of single crystal UV-Visible Absorption micro-Spectrophotometry (UV-Vis AS) to enhance the design and execution of X-ray crystallography experiments for structural investigations of reaction intermediates of redox active and photosensitive proteins. Considerations for UV-Vis AS measurements at the synchrotron and associated instrumentation are described. UV-Vis AS is useful to verify the intermediate state of an enzyme and to monitor the progression of reactions within crystals. Radiation induced redox changes within protein crystals may be monitored to devise effective diffraction data collection strategies. An overview of the specific effects of radiation damage on macromolecular crystals is presented along with data collection strategies that minimize these effects by combining data from multiple crystals used at the synchrotron and with the X-ray free electron laser. PMID:26740326

  16. Electropolymerizable 2,2?-Carboranyldithiophenes. StructureProperty Investigations of the Corresponding Conducting Polymer Films by Electrochemistry, UVVisible Spectroscopy and Conducting Probe Atomic Force Microscopy

    PubMed Central

    Barrire, Frdric; Fabre, Bruno; Hao, Erhong; LeJeune, Zorabel M.; Hwang, Euiyong; Garno, Jayne C.; Nesterov, Evgueni E.; Vicente, M. Graa H.

    2010-01-01

    Carborane-functionalized conducting polymer films have been electrogenerated in dichloromethane from the anodic oxidation of ortho- (1), meta- (3) and para-carborane (4) isomers linked to two 2-thienyl units. The corresponding electrochemical response was characterized by a broad reversible redox system corresponding to the p-doping/undoping of the polythiophene backbone, the formal potential of which increased in the order poly(1) < poly(3) < poly(4), from ca. 0.50 to 1.15 V vs Ag/Ag+ 10?2 M. From further UVvisible spectroscopy analysis, the optical band gap was estimated at 1.8, 2.0 and 2.2 eV for poly(1), poly(3) and poly(4), respectively. The more conjugated and electroconductive character of poly(1) is ascribed to a more planar conformation of the conjugated backbone resulting from an intramolecular ??? cyclization reaction in the monomer, consequently yielding a fused conjugated polymer. Molecular modeling calculations using the DFT method support this hypothesis. The surface topography and maps of the conductive domains of the electropolymerized films were evaluated by conducting probe AFM. The three polymers exhibit fairly similar morphological characteristics and a surface roughness of ~2 nm. Currentvoltage (IV) characteristics of conducting AFM tip-carborane polymerITO junctions showed that poly(1) had the highest conductivity. PMID:21399746

  17. FT-IR, FT-Raman, UV-Visible, and NMR spectroscopy and vibrational properties of the labdane-type diterpene 13-epi-sclareol

    NASA Astrophysics Data System (ADS)

    Chain, Fernando E.; Leyton, Patricio; Paipa, Carolina; Fortuna, Mario; Brandán, Silvia A.

    2015-03-01

    In this work, FT-IR, FT-Raman, UV-Visible and NMR spectroscopies and density functional theory (DFT) calculations were employed to study the structural and vibrational properties of the labdane-type diterpene 13-epi-sclareol using the hybrid B3LYP method together with the 6-31G∗ basis set. Three stable structures with minimum energy found on the potential energy curves (PES) were optimized, and the corresponding molecular electrostatic potentials, atomic charges, bond orders, stabilization energies and topological properties were computed at the same approximation level. The complete assignment of the bands observed in the vibrational spectrum of 13-epi-sclareol was performed taking into account the internal symmetry coordinates for the three structures using the scaled quantum mechanical force field (SQMFF) methodology at the same level of theory. In addition, the force constants were calculated and compared with those reported in the literature for similar compounds. The predicted vibrational spectrum and the calculated 1H NMR and 13C NMR chemical shifts are in good agreement with the corresponding experimental results. The theoretical UV-Vis spectra for the most stable structure of 13-epi-sclareol demonstrate a better correlation with the corresponding experimental spectrum. The study of the three conformers by means of the theory of atoms in molecules (AIM) revealed different H bond interactions and a strong dependence of the interactions on the distance between the involved atoms. Furthermore, the natural bond orbital (NBO) calculations showed the characteristics of the electronic delocalization for the two six-membered rings with chair conformations.

  18. [Raman spectroscopy applied to analytical quality control of injectable drugs: analytical evaluation and comparative economic versus HPLC and UV / visible-FTIR].

    PubMed

    Bourget, P; Amin, A; Vidal, F; Merlette, C; Troude, P; Corriol, O

    2013-09-01

    In France, central IV admixture of chemotherapy (CT) treatments at the hospital is now required by law. We have previously shown that the shaping of Therapeutic Objects (TOs) could profit from an Analytical Quality Assurance (AQA), closely linked to the batch release, for the three key parameters: identity, purity, and initial concentration of the compound of interest. In the course of recent and diversified works, we showed the technical superiority of non-intrusive Raman Spectroscopy (RS) vs. any other analytical option and, especially for both HPLC and vibrational method using a UV/visible-FTIR coupling. An interconnected qualitative and economic assessment strongly helps to enrich these relevant works. The study compares in operational situation, the performance of three analytical methods used for the AQC of TOs. We used: a) a set of evaluation criteria, b) the depreciation tables of the machinery, c) the cost of disposables, d) the weight of equipment and technical installations, e) the basic accounting unit (unit of work) and its composite costs (Euros), which vary according to the technical options, the weight of both human resources and disposables; finally, different combinations are described. So, the unit of work can take 12 different values between 1 and 5.5 Euros, and we provide various recommendations. A qualitative evaluation grid constantly places the SR technology as superior or equal to the 2 other techniques currently available. Our results demonstrated: a) the major interest of the non-intrusive AQC performed by RS, especially when it is not possible to analyze a TO with existing methods e.g. elastomeric portable pumps, and b) the high potential for this technique to be a strong contributor to the security of the medication circuit, and to fight the iatrogenic effects of drugs especially in the hospital. It also contributes to the protection of all actors in healthcare and of their working environment. PMID:24804411

  19. Ionization constants and thermal stabilities of uracil and adenine under hydrothermal conditions as measured by in situ UV-visible spectroscopy

    NASA Astrophysics Data System (ADS)

    Balodis, Erik; Madekufamba, Melerin; Trevani, Liliana N.; Tremaine, Peter R.

    2012-09-01

    UV-visible spectra for aqueous uracil and adenine were measured in a high-pressure platinum flow cell with sapphire windows at temperatures up to 250 C at a constant pressure of 7.2 MPa. Ionization constants were determined from pH-dependent spectra in the buffer solutions NH3/NH4Cl, NaHCO3/Na2CO3, HCOOH/NaHCOO and NaH2PO4/Na2HPO4. Variations in the spectra with pH and temperature at constant flow rate were used to determine the first ionization constant of uracil, K1a (uracil), and the first and second acid ionization constants of adenine, K1a (adenine) and K2a (adenine), at ionic strength I = 0.2 mol kg-1 and temperatures up to 200 C. Time-dependent spectra, obtained by operating the cell as a stopped flow reactor, were used to examine the rate of thermal decomposition as a function of temperature and pH from 200 to 250 C. Reaction pathways and rate constants were determined by singular value decomposition methods. Uracil and adenine decomposition occurred by one-step and two-step processes, respectively. The kinetic results in the NaH2PO4/Na2HPO4 buffer solution are in quantitative agreement with the less-extensive pioneering study by White (Nature 310, 430-432 (1984)), but differ from results in buffers that do not contain phosphate, suggesting that phosphate enhances the thermal stability of nucleic acid bases.

  20. [Determination of Trace Lead in Water by UV-Visible Diffuse Reflectance Spectroscopy Combined with Surfactant and Membrane Filtration-Enrichment].

    PubMed

    Zhang, Xiao-fang; Zhu, Bi-lin; Li, Wei; Wang, Lei; Zhang, Lei; Wu, Ting; Du, Yi-ping

    2015-07-01

    In this paper, a method of determination of trace lead in water by UV-Visible diffuse reflectance spectroscopy combined with surfactant and membrane filtration enrichment was proposed. In the NH3 x H2O-NH4Cl buffer solution with pH 8.5, the lead(II) ion would react with dithizone to form the red complex under vigorous stirring, which is hydrophobic and can be enriched by the mixed cellulose ester membrane. In addition, the nonionic surfactant Polyoxyethylene lauryl ether (Brij-30) was added into the solution to improve the enrichment efficiency, then visible diffuse reflectance spectra of the membrane were measured directly after the membrane were naturally dried. We also optimized the reaction conditions which may affect the complexation reaction process, such as type of surfactants, the concentration of the surfactant, the reaction acidity, the concentration of dithizone as well as the reaction time. The research results show that under the optimum conditions, a good linear correlation between absorbance at 485 nm and concentration of lead in the range of 5.0-100.0 microg x L(-1) was obtained with a squared correlation coefficient (R2) of 0.9906, and the detection limit was estimated accordingly to be 2.88 microg x L(-1). To determine real water sample, the interference from some potential coexisting ions was also studied at the optimal conditions when the concentration of lead (II) ion standard solution was fixed to 20 microg x L(-1). The results indicate that the following ions cannot interfere in the determination of lead with the proposed method: 500 times of the K+, Na+, Ca2+, Mg2+, NH4+, NO3-, Cl-, CH3COO-, SO4(2-); 10 times of the Al3+ (using 10% NaF as a masking reagent to avoid the interference); 10 times of the Fe3+ (using 10% NaF and 10% sodium potassium tartrate as masking reagents); 10 times of Hg2+ or Zn2+ (using 10% NaSCN and 10% potassium sodium tartrate as masking reagents); the same amount of Cd2+, Cu2+. The proposed method was applied to the determnation of lead (II) in bottled water as a real sample. The determination results show good agreements between the proposed method and graphite furnace atomic absorption spectrometry (GFAAS) method. The recoveries in case of spiked real samples were between 95.4% and 104.5%, and the standard deviations (SD) were between 0.5 micro x L(-1) and 1.5 microg x L(-1), which indicate that the method developed in the present work with advantages of accuracy, simpleness, sensitiveness are of potential application for the determination of trace lead in water samples. PMID:26717757

  1. Interaction of flavonoids, the naturally occurring antioxidants with different media: A UV-visible spectroscopic study

    NASA Astrophysics Data System (ADS)

    Naseem, Bushra; Shah, S. W. H.; Hasan, Aurangzeb; Sakhawat Shah, S.

    2010-04-01

    Quantitative parameters for interaction of flavonoids—the naturally occurring antioxidants, with solvents and surfactants are determined using UV-visible absorption spectroscopy. The availability of flavonoids; kaempferol, apigenin, kaempferide and rhamnetin in micelles of sodium dodecyl sulfate (SDS) is reflected in terms of partition coefficient, Kc. Thermodynamic calculations show that the process of transfer of flavonoid molecules to anionic micelles of SDS is energy efficient. A distortion in flavonoid's morphology occurs in case of kaempferol and apigenin in surfactant and water, exhibited in terms of a new band in the UV region of electronic spectra of these flavonoids. The partition coefficients of structurally related flavonoids are correlated with their antioxidant activities.

  2. Real-Time UV-Visible Spectroscopy Analysis of Purple Membrane-Polyacrylamide Film Formation Taking into Account Fano Line Shapes and Scattering

    PubMed Central

    Gomariz, Mara; Blaya, Salvador; Acebal, Pablo; Carretero, Luis

    2014-01-01

    We theoretically and experimentally analyze the formation of thick Purple Membrane (PM) polyacrylamide (PA) films by means of optical spectroscopy by considering the absorption of bacteriorhodopsin and scattering. We have applied semiclassical quantum mechanical techniques for the calculation of absorption spectra by taking into account the Fano effects on the ground state of bacteriorhodopsin. A model of the formation of PM-polyacrylamide films has been proposed based on the growth of polymeric chains around purple membrane. Experimentally, the temporal evolution of the polymerization process of acrylamide has been studied as function of the pH solution, obtaining a good correspondence to the proposed model. Thus, due to the formation of intermediate bacteriorhodopsin-doped nanogel, by controlling the polymerization process, an alternative methodology for the synthesis of bacteriorhodopsin-doped nanogels can be provided. PMID:25329473

  3. Optical constants and band gap determination of Pb0.95La0.05Zr0.54Ti0.46O3 thin films using spectroscopic ellipsometry and UV-visible spectroscopy

    NASA Astrophysics Data System (ADS)

    Batra, Vaishali; Kotru, Sushma; Varagas, M.; Ramana, C. V.

    2015-11-01

    We report the structural evolution and optical properties of lanthanum doped lead zirconate titanate (PLZT) thin films prepared on Pt/TiO2/SiO2/Si substrates by chemical solution deposition. X-ray diffraction demonstrates the post-deposition annealing induced crystallization for PLZT films annealed in a temperature (Ta) range of 550-750 C. PLZT films annealed at higher temperature exhibit polycrystalline structure along with larger grain size. Optical band gap (Eg) values determined from UV-visible spectroscopy and spectroscopic ellipsometry (SE) for PLZT films were found to be in the range of 3.5-3.8 eV. Eg decreases with increasing Ta. The optical constants and their dispersion profiles for PLZT films were also determined from SE analyses. PLZT films show an index of refraction in the range of 2.46-2.50 (? = 632.8 nm) with increase in Ta. The increase in refractive index at higher Ta is attributed to the improved packing density and crystallinity with the temperature.

  4. Proof by UV-visible modulated reflectance spectroscopy of the breakdown by carbonation of the passivating layer on iron in alkaline solution

    NASA Astrophysics Data System (ADS)

    Climent, Miguel A.; Gutirrez, Claudio

    1995-06-01

    Carbonation of concrete by atmospheric CO 2 may lead to breakdown of the passivating layer of the steel reinforcements, leading to catastrophic corrosion, if the pH of the electrolyte in the concrete pores decreases below 8. The nature of this carbonation process has been studied by means of potential-modulated reflectance (PMR) spectroscopy, following the changes in the PMR spectrum of air-passivated iron in 1M NaOH produced by sparging the electrolyte with a CO 2 + air mixture. Decreasing the pH from 8.02 to 7.69 produced the disappearance of the Fe 2O 3 PMR signal and nearly a doubling of the PMR maximum of FeOOH, pointing to a hydration of Fe 2O 3 to FeOOH preceding the breakdown of the passivating layer. A further decrease of only 0.07 pH units, down to pH 7.62, effected an increase of the corrosion rate of nearly two orders of magnitude and the disappearance of the PMR spectrum of the passivating layer, this being the first spectroscopic proof that depassivation by carbonation is due to a complete electrochemical dissolution of the passivating layer.

  5. Uv-visible spectroscopy of bacteriorhodopsin mutants: Substitution of Arg-82, Asp-85, Tyr-185, and Asp-212 results in abnormal light-dark adaptation

    SciTech Connect

    Dunach, M.; Marti, T.; Khorana, H.G.; Rothschild, K.J. )

    1990-12-01

    The light-dark adaptation reactions of a set of bacteriorhodopsin (bR) mutants that affect function and color of the chromophore were examined by using visible absorption spectroscopy. The absorbance spectra of the mutants Arg-82 in equilibrium Ala (Gln), Asp-85 in equilibrium Ala (Asn, Glu), Tyr-185 in equilibrium Phe, and Asp-212 in equilibrium Ala (Asn, Glu) were measured at different pH values during and after illumination. None of these mutants exhibited a normal dark-light adaptation, which in wild-type bR causes a red shift of the visible absorption maximum from 558 nm (dark-adapted bR) to 568 nm (light-adapted bR). Instead a reversible light reaction occurs in the Asp-85 and Asp-212 mutants from a blue form with lambda max near 600 nm to a pink form with lambda max near 480 nm. This light-induced shift explains the appearance of a reversed light adaptation previously observed for the Asp-212 mutants. In the case of the Tyr-185 and Arg-82 mutants, light causes a purple-to-blue transformation similar to the effect of lowering the pH. However, the blue forms observed in these mutants are not identical to those formed by acid titration or deionization of wild-type bR. It is suggested that in all of these mutants, the chromophore has lost the ability to undergo the normal 13-cis, 15-syn to all-trans, 15-anti light-driven isomerization, which occurs in native bR. Instead these mutants may have as stable forms all-trans,syn and 13-cis,anti chromophores, which are not allowed in native bR, except transiently.

  6. Uv-visible spectroscopy of bacteriorhodopsin mutants: substitution of Arg-82, Asp-85, Tyr-185, and Asp-212 results in abnormal light-dark adaptation.

    PubMed Central

    Duach, M; Marti, T; Khorana, H G; Rothschild, K J

    1990-01-01

    The light-dark adaptation reactions of a set of bacteriorhodopsin (bR) mutants that affect function and color of the chromophore were examined by using visible absorption spectroscopy. The absorbance spectra of the mutants Arg-82 in equilibrium Ala (Gln), Asp-85 in equilibrium Ala (Asn, Glu), Tyr-185 in equilibrium Phe, and Asp-212 in equilibrium Ala (Asn, Glu) were measured at different pH values during and after illumination. None of these mutants exhibited a normal dark-light adaptation, which in wild-type bR causes a red shift of the visible absorption maximum from 558 nm (dark-adapted bR) to 568 nm (light-adapted bR). Instead a reversible light reaction occurs in the Asp-85 and Asp-212 mutants from a blue form with lambda max near 600 nm to a pink form with lambda max near 480 nm. This light-induced shift explains the appearance of a reversed light adaptation previously observed for the Asp-212 mutants. In the case of the Tyr-185 and Arg-82 mutants, light causes a purple-to-blue transformation similar to the effect of lowering the pH. However, the blue forms observed in these mutants are not identical to those formed by acid titration or deionization of wild-type bR. It is suggested that in all of these mutants, the chromophore has lost the ability to undergo the normal 13-cis, 15-syn to all-trans, 15-anti light-driven isomerization, which occurs in native bR. Instead these mutants may have as stable forms all-trans,syn and 13-cis,anti chromophores, which are not allowed in native bR, except transiently. PMID:2263638

  7. UV/Visible Telescope with Hubble Disposal

    NASA Technical Reports Server (NTRS)

    Benford, Dominic J.

    2013-01-01

    Submission Overview: Our primary objective is to convey a sense of the significant advances possible in astrophysics investigations for major Cosmic Origins COR program goals with a 2.4m telescope asset outfitted with one or more advanced UV visible instruments. Several compelling science objectives were identified based on community meetings these science objectives drove the conceptual design of instruments studied by the COR Program Office during July September 2012. This RFI submission encapsulates the results of that study, and suggests that a more detailed look into the instrument suite should be conducted to prove viability and affordability to support the demonstrated scientific value. This study was conducted in the context of a larger effort to consider the options available for a mission to dispose safely of Hubble hence, the overall architecture considered for the mission we studied for the 2.4m telescope asset included resource sharing. This mitigates combined cost and risk and provides naturally for a continued US leadership role in astrophysics with an advanced, general-purpose UV visible space telescope.

  8. The UV-visible absorption cross-sections of IONO2

    NASA Astrophysics Data System (ADS)

    Mssinger, J. C.; Rowley, D. M.; Cox, R. A.

    2002-09-01

    The UV-visible absorption spectrum of gaseous IONO2 has been measured over the wavelength range 245--415 nm using the technique of laser photolysis with time-resolved UV-visible absorption spectroscopy. IONO2 was produced in situ in the gas phase by laser flash photolysis of NO2/CF3I/N2 mixtures. Post flash spectra were deconvolved to remove contributions to the observed absorption from other reactant and product species. The resulting spectrum attributed to IONO2 consists of several overlapping broad absorption bands. Assuming a quantum yield of unity for IONO2 photolysis, model calculations show that during sunlit hours at noon, 53 N, the first order solar photolysis rate coefficient (J value) for IONO2 is 4.0 x 10-2 s-1.

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

    NASA Technical Reports Server (NTRS)

    Kurtz, Joe; Huffman, Donald R.

    1989-01-01

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

  10. A complete vibrational study on a potential environmental toxicant agent, the 3,3',4,4'-tetrachloroazobenzene combining the FTIR, FTRaman, UV-Visible and NMR spectroscopies with DFT calculations.

    PubMed

    Castillo, Mara V; Pergomet, Jorgelina L; Carnavale, Gustavo A; Davies, Lilian; Zinczuk, Juan; Brandn, Silvia A

    2015-01-01

    In this study 3,3',4,4'-tetrachloroazobenzene (TCAB) was prepared and then characterized by infrared, Raman, multidimensional nuclear magnetic resonance (NMR) and ultraviolet-visible spectroscopies. The density functional theory (DFT) together with the 6-31G(*) and 6-311++G(**) basis sets were used to study the structures and vibrational properties of the two cis and trans isomers of TCAB. The harmonic vibrational wavenumbers for the optimized geometries were calculated at the same theory levels. A complete assignment of all the observed bands in the vibrational spectra of TCAB was performed combining the DFT calculations with the scaled quantum mechanical force field (SQMFF) methodology. The molecular electrostatic potentials, atomic charges, bond orders and frontier orbitals for the two isomers of TCAB were compared and analyzed. The comparison of the theoretical ultraviolet-visible spectrum with the corresponding experimental demonstrates a good concordance while the calculated (1)H and (13)C chemicals shifts are in good conformity with the corresponding experimental NMR spectra of TCAB in solution. The npp(*) transitions for both forms were studied by natural bond orbital (NBO) while the topological properties were calculated by employing Bader's Atoms in the Molecules (AIM) theory. This study shows that the cis and trans isomers exhibit different structural and vibrational properties and absorption bands. PMID:25106816

  11. Ionization constants of aqueous amino acids at temperatures up to 250°C using hydrothermal pH indicators and UV-visible spectroscopy: Glycine, α-alanine, and proline

    NASA Astrophysics Data System (ADS)

    Clarke, Rodney G. F.; Collins, Christopher M.; Roberts, Jenene C.; Trevani, Liliana N.; Bartholomew, Richard J.; Tremaine, Peter R.

    2005-06-01

    Ionization constants for several simple amino acids have been measured for the first time under hydrothermal conditions, using visible spectroscopy with a high-temperature, high-pressure flow cell and thermally stable colorimetric pH indicators. This method minimizes amino acid decomposition at high temperatures because the data can be collected rapidly with short equilibration times. The first ionization constant for proline and α-alanine, K a,COOH, and the first and second ionization constants for glycine, K a,COOH and K a,NH4+, have been determined at temperatures as high as 250°C. Values for the standard partial molar heat capacity of ionization, Δ rC po, COOH and Δ rC po, NH4+, have been determined from the temperature dependence of ln (K a,COOH) and ln (K a,NH4+). The methodology has been validated by measuring the ionization constant of acetic acid up to 250°C, with results that agree with literature values obtained by potentiometric measurements to within the combined experimental uncertainty. We dedicate this paper to the memory of Dr. Donald Irish (1932-2002) of the University of Waterloo—friend and former supervisor of two of the authors (R.J.B. and P.R.T.).

  12. Quantitative Spectroscopy of Deneb

    NASA Astrophysics Data System (ADS)

    Schiller, Florian; Przybilla, N.

    We use the visually brightest A-type supergiant Deneb (A2 Ia) as benchmark for testing a spectro- scopic analysis technique developed for quantitative studies of BA-type supergiants. Our NLTE spectrum synthesis technique allows us to derive stellar parameters and elemental abundances with unprecedented accuracy. The study is based on a high-resolution and high-S/N spectrum obtained with the Echelle spectrograph FOCES on the Calar Alto 2.2 m telescope. Practically all inconsistencies reported in earlier studies are resolved. A self-consistent view of Deneb is thus obtained, allowing us to discuss its evolutionary state in detail by comparison with the most recent generation of evolution models for massive stars. The basic atmospheric parameters Teff = 8525 75 K and log g = 1.10 0.05 dex (cgs) and the distance imply the following fundamental parameters for Deneb: M spec = 17 3 M? , L = 1.77 0.29 105 L? and R = 192 16 R? . The derived He and CNO abundances indicate mixing with nuclear processed matter. The high N/C ratio of 4.64 1.39 and a N/O ratio of 0.88 0.07 (mass fractions) could in principle be explained by evolutionary models with initially very rapid rotation. A mass of 22 M? is implied for the progenitor on the zero-age main se- quence, i.e. it was a late O-type star. Significant mass-loss has occurred, probably enhanced by pronounced centrifugal forces. The observational constraints favour a scenario for the evolu- tion of Deneb where the effects of rotational mixing may be amplified by an interaction with a magnetic field. Analogous analyses of such highly luminous BA-type supergiants will allow for precision studies of different galaxies in the Local Group and beyond.

  13. A Quantitative Infrared Spectroscopy Experiment.

    ERIC Educational Resources Information Center

    Krahling, Mark D.; Eliason, Robert

    1985-01-01

    Although infrared spectroscopy is used primarily for qualitative identifications, it is possible to use it as a quantitative tool as well. The use of a standard curve to determine percent methanol in a 2,2,2-trifluoroethanol sample is described. Background information, experimental procedures, and results obtained are provided. (JN)

  14. Development and Quantification of UV-Visible and Laser Spectroscopic Techniques for Materials Accountability and Process Control

    SciTech Connect

    Ken Czerwinski; Phil Weck; Frederic Poineau

    2010-12-29

    Ultraviolet-Visible Spectroscopy (UV-Visible) and Time Resolved Laser Fluorescence Spectroscopy (TRLFS) optical techniques can permit on-line, real-time analysis of the actinide elements in a solvent extraction process. UV-Visible and TRLFS techniques have been used for measuring the speciation and concentration of the actinides under laboratory conditions. These methods are easily adaptable to multiple sampling geometries, such as dip probes, fiber-optic sample cells, and flow-through cell geometries. To fully exploit these techniques for GNEP applications, the fundamental speciation of the target actinides and the resulting influence on 3 spectroscopic properties must be determined. Through this effort detection limits, process conditions, and speciation of key actinide components can be establish and utilized in a range of areas of interest to GNEP, especially in areas related to materials accountability and process control.

  15. UV/visible camera for the Clementine mission

    SciTech Connect

    Kordas, J.F.; Lewis, I.T.; Priest, R.E.

    1995-04-01

    This article describes the Clementine UV/Visible (UV/Vis) multispectral camera, discusses design goals and preliminary estimates of on-orbit performance, and summarizes lessons learned in building and using the sensor. While the primary objective of the Clementine Program was to qualify a suite of 6 light-weight, low power imagers for future Department of Defense flights, the mission also has provided the first systematic mapping of the complete lunar surface in the visible and near-infrared spectral regions. The 410 g, 4.65 W UV/Vis camera uses a 384 x 288 frame-transfer silicon CCD FPA and operates at 6 user-selectable wavelength bands between 0.4 and 1.1 {micro}m. It has yielded lunar imagery and mineralogy data with up to 120 in spatial resolution (band dependent) at 400 km periselene along a 39 km cross-track swath.

  16. [Authentication of Age of Bloodstains Using UV Visible Reflection Spectrum].

    PubMed

    Gao, Qian-yu; Gao, Shi-ming

    2015-08-01

    The age of bloodstains is tightly related to the time elapsed since the crime was committed. The inference of the time that the crime was committed is of great significance to solve the case, and it was also a difficult problem in judicial authentication. Therefore, establishing a method of rapid determination of bleeding time is very necessary. Using a UV-visible spectrometer with a reflection accessory called ISR-240A and whiteboard as a reference standard, the reflection spectra of blood gauze, aluminum, glass and plastic were measured every hour under the condition of 16 °C and 70% humidity within 8 hours. Using SPSS to process the data, R541/R577 was figured out and linear fitting was completed. The same method was carried on on the gauze of blood at 24 °C. The results showed that, within 8 hours, spectral reflectance values of blood at 541 and 577 nm increased gradually with the passage of injury time. In addition to the R2 of the glass with blood is 0.769, the rest of the R2 were greater than 0.900. The values of F were greater than F0.05 (1, 6) = 5.59. Therefore, the linear regression model is significant meaningful. The method of using a UV-Visible spectrometer without doing any operations of the test samples is simple. Moreover, it does no harm to the further inspection in aspects of personal information, which is suitable for the judicial practice. PMID:26672298

  17. Cloud identification in the Canadian High Arctic using the UV-visible colour index

    NASA Astrophysics Data System (ADS)

    Zhao, Xiaoyi; Adams, Cristen; Strong, Kimberly; Duck, Thomas; Perro, Chris; Hudak, David; Rodriguez, Peter

    2014-05-01

    In UV-visible spectroscopy, Rayleigh and Mie scattering contribute to the broadband extinction seen in spectra of scattered sunlight. The relative intensity of these two components of scattering is highly dependent on the cloud condition of the sky. The colour index, defined as the ratio of light intensities at different wavelengths, typically 350 nm and 550 nm, provides a means of determining the cloud conditions. A UV-visible triple-grating spectrometer, the UT-GBS (University of Toronto Ground-Based Spectrometer), was installed at the Polar Environment Atmospheric Research Laboratory (PEARL), at Eureka in the Canadian High Arctic (86.4W, 80.1N) in 1999. Since then, the instrument has made daily measurements during spring from 1999-2009, and year-round, with the exception of polar night, from 2010-2013. The UT-GBS measures vertical column densities of ozone, NO2, and BrO, as well as slant column densities of enhanced OClO, by using the Differential Optical Absorption Spectroscopy (DOAS) technique. We use the colour index data from the UT-GBS to distinguish polar stratospheric clouds and tropospheric clouds. The UV-visible measurements are supplemented by vertically resolved lidar and radar cloud data products. The CANDAC (Canadian Network for the Detection of Atmospheric Change) Rayleigh-Mie-Raman Lidar (CRL) and the Millimetre Cloud Radar (MMCR) are located at the Zero Altitude PEARL Auxiliary Laboratory (0PAL), which is about 15 km away from PEARL. The CRL uses ultra-short pulses of light from two lasers, operating at ultraviolet (355 nm) and visible (532 nm) wavelengths. The CRL measures the vertical distribution of aerosols, temperature, and water vapour in the troposphere and lower stratosphere. The zenith-pointing MMCR measures equivalent radar reflectivity, Doppler velocity, spectral width, and Doppler spectra, from which information about cloud heights, thicknesses, internal structure and vertical motions can be determined. Polar stratospheric cloud (PSC) events have been observed during spring by the UT-GBS and the CRL; these will be discussed in the context of the location of the polar vortex relative to Eureka, stratospheric temperatures, and stratospheric ozone loss events. In addition to detecting PSCs, the colour index can be used for the detection of tropospheric clouds. The UT-GBS cloud index results are in good agreement with data from the MMCR. Thus the cloud index can be useful for assessing the quality of DOAS retrievals, which can be greatly affected by tropospheric clouds.

  18. UV / Visible / Near-Infrared Reflectance Models for the Rapid and Non-Destructive Prediction and Classification of Cotton Color and Physical Indices

    Technology Transfer Automated Retrieval System (TEKTRAN)

    High volume instrumentation (HVI), utilized in the cotton industry to determine the qualities and classifications of cotton fibers, is time consuming, and prone to day-to-day and location-to-location variations. UV / visible / NIR spectroscopy, a rapid and easy sampling technique, was investigated a...

  19. Quantification of UV-Visible and Laser Spectroscopic Techniques for Materials Accountability and Process Control

    SciTech Connect

    Czerwinski, Kenneth

    2013-09-13

    Ultraviolet–visible spectroscopy (UV–Visible) and time-resolved laser fluorescence spectroscopy (TRLFS) optical techniques can permit on-line analysis of actinide elements in a solvent extraction process in real time. These techniques have been used for measuring actinide speciation and concentration under laboratory conditions and are easily adaptable to multiple sampling geometries, such as dip probes, fiber-optic sample cells, and flow-through cell geometries. To fully exploit these techniques, researchers must determine the fundamental speciation of target actinides and the resulting influence on spectroscopic properties. Detection limits, process conditions, and speciation of key actinide components can be established and utilized in a range of areas, particularly those related to materials accountability and process control. Through this project, researchers will develop tools and spectroscopic techniques to evaluate solution extraction conditions and concentrations of U, Pu, and Cm in extraction processes, addressing areas of process control and materials accountability. The team will evaluate UV– Visible and TRLFS for use in solvent extraction-based separations. Ongoing research is examining efficacy of UV-Visible spectroscopy to evaluate uranium and plutonium speciation under conditions found in the UREX process and using TRLFS to evaluate Cm speciation and concentration in the TALSPEAK process. A uranyl and plutonium nitrate UV–Visible spectroscopy study met with success, which supports the utility and continued exploration of spectroscopic methods for evaluation of actinide concentrations and solution conditions for other aspects of the UREX+ solvent extraction scheme. This project will ex examine U and Pu absorbance in TRUEX and TALSPEAK, perform detailed examination of Cm in TRUEX and TALSPEAK, study U laser fluorescence, and apply project data to contactors. The team will also determine peak ratios as a function of solution concentrations for the UV-Visible spectroscopy studies. The use of TRLFS to examine Cm and U will provide data to evaluate lifetime, peak location, and peak ratios (mainly for U). The bases for the spectroscopic techniques have been investigated, providing fundamental evidence for the application’s utility.

  20. Ozone Profile Retrievals from GOME-2 UV/Visible Measurements

    NASA Astrophysics Data System (ADS)

    Liu, X.; Zoogman, P.; Chance, K.; Nowlan, C. R.

    2014-12-01

    It has been shown that adding visible measurements in the Chappuis band to ultraviolet (UV) measurements in the Hartley/Huggins bands can significantly enhance retrieval sensitivity to lower tropospheric ozone from backscattered solar radiances due to deeper photon penetration in the visible to the surface than in the ultraviolet. The first NASA Eearth Venture Instrument TEMPO (Tropospheric Emissions: Monitoring of Pollution) instrument is being developed to measure backscattered solar radiation in two channels (~290-490 and 540-740 nm) and make atmospheric pollution measurements over North America from the Geostationary orbit; the primary purpose of including the second channel is to improve lower tropospheric ozone retrieval for air quality monitoring. However, this retrieval enhancement has yet to be solidly demonstrated from existing measurements due to the weak ozone absorption in the visible and strong interference from surface reflectance. We present retrievals from GOME-2 (Global Ozone Monitoring and Experiment-2) UV and visible measurements using the SAO optimal estimation based ozone profile retrieval algorithm, to directly explore the retrieval improvement in lower tropospheric ozone from additional visible measurements. To reduce the retrieval interference from surface reflectance, we add characterization of surface spectral reflectance in the visible into the ozone profile algorithm based on existing surface reflectance spectra and MODIS (Moderate-resolution Imaging Spectroradiometer) BRDF (Bidirectional Reflectance Distribution Function) climatology. We evaluate the retrieval performance of UV/visible retrieval over the UV retrieval in terms of retrieved lower tropospheric ozone and increase in degree of free for signal (DFS) over the globe in different seasons, and we validate both retrievals against ozonesonde measurements.

  1. QUANTITATIVE 15N NMR SPECTROSCOPY

    EPA Science Inventory

    Line intensities in 15N NMR spectra are strongly influenced by spin-lattice and spin-spin relaxation times, relaxation mechanisms and experimental conditions. Special care has to be taken in using 15N spectra for quantitative purposes. Quantitative aspects are discussed for the 1...

  2. Monitoring of Laser Material Welding Process Using UV-Visible Spectrometer

    SciTech Connect

    Genc, B.; Kacar, E.; Akman, E.; Demir, A.

    2007-04-23

    UV-Visible spectrometer is used to record emission from magnesium and titanium metal plates during laser welding processing. Geometrically corrected Czerny-Turner configurations nearly eliminate defocusing problem. The Optikwerks software is used to find the optimum Czerny-Turner configuration and to choose optical elements such as grating types, mirrors focal length and diameter, and slit width. The design parameters of the uv-visible spectrometer in the wavelength range 200-1100 nm for monitoring laser material welding processing.

  3. Quantitative tunneling spectroscopy of nanocrystals

    SciTech Connect

    First, Phillip N; Whetten, Robert L; Schaaff, T Gregory

    2007-05-25

    The proposed goals of this collaborative work were to systematically characterize the electronic structure and dynamics of 3-dimensional metal and semiconducting nanocrystals using scanning tunneling microscopy/spectroscopy (STM/STS) and ballistic electron emission spectroscopy (BEES). This report describes progress in the spectroscopic work and in the development of methods for creating and characterizing gold nanocrystals. During the grant period, substantial effort also was devoted to the development of epitaxial graphene (EG), a very promising materials system with outstanding potential for nanometer-scale ballistic and coherent devices ("graphene" refers to one atomic layer of graphitic, sp2 -bonded carbon atoms [or more loosely, few layers]). Funding from this DOE grant was critical for the initial development of epitaxial graphene for nanoelectronics

  4. Measurement of carboxyhemoglobin in forensic blood samples using UV-visible spectrometry and improved principal component regression

    SciTech Connect

    Egan, William; Morgan, Stephen L. Brewer, William E.

    1999-02-01

    The forensic determination of carboxyhemoglobin (COHb) in blood was performed by using an improved principal component regression (PCR) technique applied to UV-visible spectra. Calibration data were decomposed into principal components, and the principal components useful for prediction were selected by their correlation with calibration spectra. Cross-validation of prediction results was done by leverage-corrected residuals. Confidence and prediction intervals derived from classical regression theory were found to be reasonable in size. The results compared favorably to a comparison study conducted by using a CO Oximeter method. In analysis of forensic case study samples, the improved PCR method allowed detection of abnormal samples and successfully predicted percentages of COHb and methemoglobin (MetHb), and provided error estimates for those predictions. {copyright} {ital 1999} {ital Society for Applied Spectroscopy}

  5. A star-pointing UV-visible spectrometer for remote-sensing of the stratosphere

    NASA Technical Reports Server (NTRS)

    Roscoe, Howard K.; Freshwater, Ray A.; Jones, Rod L.; Fish, Debbie J.; Harries, John E.; Wolfenden, Roger; Stone, Phillip

    1994-01-01

    We have constructed a novel instrument for ground-based remote sensing, by mounting a UV-visible spectrometer on a telescope and observing the absorption by atmospheric constituents of light from stars. Potentially, the instrument can observe stratospheric O3, NO3, NO2, and OClO.

  6. Differentiating sources of soil water soluble organic matter by UV-visible spectral models

    Technology Transfer Automated Retrieval System (TEKTRAN)

    UV-visible spectral models have been used to differentiate sources of dissolved organic matter in sea/fresh waters. Little information is available on using these models to characterize soil soluble organic matter. The objective of this study was to determine sources of soil soluble organic matter b...

  7. Aprotic solvents effect on the UV-visible absorption spectra of bixin

    NASA Astrophysics Data System (ADS)

    Rahmalia, Winda; Fabre, Jean-Franois; Usman, Thamrin; Mouloungui, Zphirin

    2014-10-01

    We describe here the effects of aprotic solvents on the spectroscopic characteristics of bixin. Bixin was dissolved in dimethyl sulfoxide, acetone, dichloromethane, ethyl acetate, chloroform, dimethyl carbonate, cyclohexane and hexane, separately, and its spectra in the resulting solutions were determined by UV-visible spectrophotometry at normal pressure and room temperature. We analyzed the effect of aprotic solvents on ?max according to Onsager cavity model and Hansen theory, and determined the approximate absorption coefficient with the Beer-Lambert law. We found that the UV-visible absorption spectra of bixin were found to be solvent dependent. The S0 ? S2 transition energy of bixin in solution was dependent principally on the refractive index of the solvents and the bixin-solvent dispersion interaction. There was a small influence of the solvents dielectric constant, permanent dipole interaction and hydrogen bonding occurred between bixin and solvents. The absorbance of bixin in various solvents, with the exception of hexane, increased linearly with concentration.

  8. Piezo-phototronic UV/visible photosensing with optical-fiber-nanowire hybridized structures.

    PubMed

    Wang, Zhaona; Yu, Ruomeng; Pan, Caofeng; Liu, Ying; Ding, Yong; Wang, Zhong Lin

    2015-03-01

    An optical-fiber-nanowire hybridized UV-visible photodetector (PD) is reported. The PD is designed to allow direct integration in optical communication systems without requiring the use of couplers via fiber-welding technology. The PD works in two modes: axial and off-axial illumination mode. By using the piezo-phototronic effect, the performance of the PD is enhanced/optimized by up to 718% in sensitivity and 2067% in photoresponsivity. PMID:25589428

  9. Inorganic UV-Visible-SWIR Broadband Photodetector Based on Monodisperse PbS Nanocrystals.

    PubMed

    Lee, Jae Woong; Kim, Do Young; Baek, Sujin; Yu, Hyeonggeun; So, Franky

    2016-03-01

    Solution-processed inorganic UV-visible short-wave-infrared photodetectors with light sensitivity from 350 nm to 2000 nm are fabricated using highly monodispersed large PbS NCs. These devices showed detectivity values over 1 × 10(11) Jones from 350 nm to 2000 nm, and a maximum detectivity value of 1.2 × 10(12) Jones at 1800 nm. PMID:26763178

  10. UV-visible light-activated Ag-decorated, monodisperse TiO2 aggregates for treatment of the pharmaceutical oxytetracycline.

    PubMed

    Han, Changseok; Likodimos, Vlassis; Khan, Javed Ali; Nadagouda, Mallikarjuna N; Andersen, Joel; Falaras, Polycarpos; Rosales-Lombardi, Pablo; Dionysiou, Dionysios D

    2014-10-01

    Noble metal Ag-decorated, monodisperse TiO2 aggregates were successfully synthesized by an ionic strength-assisted, simple sol-gel method and were used for the photocatalytic degradation of the antibiotic oxytetracycline (OTC) under both UV and visible light (UV-visible light) irradiation. The synthesized samples were characterized by X-ray diffraction analysis (XRD); UV-vis diffuse reflectance spectroscopy; environmental scanning electron microscopy (ESEM); transmission electron microscopy (TEM); high-resolution TEM (HR-TEM); micro-Raman, energy-dispersive X-ray spectroscopy (EDS); and inductively coupled plasma optical emission spectrometry (ICP-OES). The results showed that the uniformity of TiO2 aggregates was finely tuned by the sol-gel method, and Ag was well decorated on the monodisperse TiO2 aggregates. The absorption of the samples in the visible light region increased with increasing Ag loading that was proportional to the amount of Ag precursor added in the solution over the tested concentration range. The Brunauer, Emmett, and Teller (The BET) surface area slightly decreased with increasing Ag loading on the TiO2 aggregates. Ag-decorated TiO2 samples demonstrated enhanced photocatalytic activity for the degradation of OTC under UV-visible light illumination compared to that of pure TiO2. The sample containing 1.9 wt% Ag showed the highest photocatalytic activity for the degradation of OTC under both UV-visible light and visible light illumination. During the experiments, the detected Ag leaching for the best TiO2-Ag photocatalyst was much lower than the National Secondary Drinking Water Regulation for Ag limit (0.1 mg L(-1)) issued by the US Environmental Protection Agency. PMID:24217967

  11. Modeling the Effect of Polychromatic Light in Quantitative Absorbance Spectroscopy

    ERIC Educational Resources Information Center

    Smith, Rachel; Cantrell, Kevin

    2007-01-01

    Laboratory experiment is conducted to give the students practical experience with the principles of electronic absorbance spectroscopy. This straightforward approach creates a powerful tool for exploring many of the aspects of quantitative absorbance spectroscopy.

  12. Absorption properties of synthetic Cr-doped spinels in the UV, visible and infrared range and their astronomical implications

    NASA Astrophysics Data System (ADS)

    Richter, H.; Posch, T.; Taran, M. N.; Mutschke, H.

    2005-11-01

    Among the oxides, spinels are relatively abundant constituents of stardust, as has been inferred from studies of presolar grains in meteorites. Up to now, only pure Mg Al-spinels have been considered as a possible stardust component. However, cosmically abundant transition metals such as iron or chromium may well be incorporated in spinels in the process of their formation in stellar atmospheres. We have produced synthetic Cr-doped spinels in order to study their UV, visible and IR spectra. Mass absorption coefficients (MACs) have been derived from transmission spectroscopy over a large wavelength range. For a Cr content of 5%, a maximum MAC in the UV (close to 200 nm) of 1000 cm2/g was found. For a Cr content of 10%, the maximum UV-MAC of spinel exceeds the maximum IR-MAC of 2000 cm2/g. The MIR bands of Cr-doped spinels are shifted to longer wavelengths with increasing Cr content, namely by 0.1 ?m per 5% Cr in the range covered by our measurements. We conclude that a Cr content of spinel amounting to a few percents (<10%) is compatible with astronomical observations of spinel-bearing dusty environments, while a larger chromium content of spinels is not consistent with the presently available astronomical data.

  13. UV-visible and (1)H-(15)N NMR spectroscopic studies of colorimetric thiosemicarbazide anion sensors.

    PubMed

    Farrugia, Kristina N; Makuc, Damjan; Podborska, Agnieszka; Szaci?owski, Konrad; Plavec, Janez; Magri, David C

    2015-02-14

    Four model thiosemicarbazide anion chemosensors containing three N-H bonds, substituted with phenyl and/or 4-nitrophenyl units, were synthesised and studied for their anion binding abilities with hydroxide, fluoride, acetate, dihydrogen phosphate and chloride. The anion binding properties were studied in DMSO and 9?:?1 DMSO-H2O by UV-visible absorption and (1)H/(13)C/(15)N NMR spectroscopic techniques and corroborated with DFT studies. Significant changes were observed in the UV-visible absorption spectra with all anions, except for chloride, accompanied by dramatic colour changes visible to the naked eye. These changes were determined to be due to the deprotonation of the central N-H proton and not due to hydrogen bonding based on (1)H/(15)N NMR titration studies with acetate in DMSO-d6-0.5% water. Direct evidence for deprotonation was confirmed by the disappearance of the central thiourea proton and the formation of acetic acid. DFT and charge distribution calculations suggest that for all four compounds the central N-H proton is the most acidic. Hence, the anion chemosensors operate by a deprotonation mechanism of the central N-H proton rather than by hydrogen bonding as is often reported. PMID:25451865

  14. Aprotic solvents effect on the UV-visible absorption spectra of bixin.

    PubMed

    Rahmalia, Winda; Fabre, Jean-François; Usman, Thamrin; Mouloungui, Zéphirin

    2014-10-15

    We describe here the effects of aprotic solvents on the spectroscopic characteristics of bixin. Bixin was dissolved in dimethyl sulfoxide, acetone, dichloromethane, ethyl acetate, chloroform, dimethyl carbonate, cyclohexane and hexane, separately, and its spectra in the resulting solutions were determined by UV-visible spectrophotometry at normal pressure and room temperature. We analyzed the effect of aprotic solvents on λmax according to Onsager cavity model and Hansen theory, and determined the approximate absorption coefficient with the Beer-Lambert law. We found that the UV-visible absorption spectra of bixin were found to be solvent dependent. The S0→S2 transition energy of bixin in solution was dependent principally on the refractive index of the solvents and the bixin-solvent dispersion interaction. There was a small influence of the solvents dielectric constant, permanent dipole interaction and hydrogen bonding occurred between bixin and solvents. The absorbance of bixin in various solvents, with the exception of hexane, increased linearly with concentration. PMID:24840486

  15. Quantitative atomic spectroscopy for primary thermometry

    SciTech Connect

    Truong, Gar-Wing; Luiten, Andre N.; May, Eric F.; Stace, Thomas M.

    2011-03-15

    Quantitative spectroscopy has been used to measure accurately the Doppler broadening of atomic transitions in {sup 85}Rb vapor. By using a conventional platinum resistance thermometer and the Doppler thermometry technique, we were able to determine k{sub B} with a relative uncertainty of 4.1x10{sup -4} and with a deviation of 2.7x10{sup -4} from the expected value. Our experiment, using an effusive vapor, departs significantly from other Doppler-broadened thermometry (DBT) techniques, which rely on weakly absorbing molecules in a diffusive regime. In these circumstances, very different systematic effects such as magnetic sensitivity and optical pumping are dominant. Using the model developed recently by Stace and Luiten, we estimate the perturbation due to optical pumping of the measured k{sub B} value was less than 4x10{sup -6}. The effects of optical pumping on atomic and molecular DBT experiments is mapped over a wide range of beam size and saturation intensity, indicating possible avenues for improvement. We also compare the line-broadening mechanisms, windows of operation and detection limits of some recent DBT experiments.

  16. Light, Molecules, Action: Broadband UV-visible transient absorption studies of excited state dynamics in photoactive molecules

    NASA Astrophysics Data System (ADS)

    Sension, Roseanne

    2015-03-01

    Broadband UV-visible transient absorption spectroscopy provides a powerful tool for the investigation of the dynamics of electronically excited molecules in the condensed phase. It is now possible to obtain transient spectra on a routine basis spanning the range from <300 nm to >800 nm with femtosecond time resolution. We have used this method to study the excited state dynamics and internal conversion of a range of molecular systems with potential application as optically powered molecular devices. The cyclohexadiene ring-opening reaction is the basis of a class of important optical switches and of the biological synthesis of previtamin D3. The ring-opening reaction is ultrafast, occurring on a picosecond to subpicosecond times scale depending on the substituents around the ring. These have a significant influence on the dynamics and electronic structure of the electronically excited molecule. The results of a series of transient absorption studies as a function of chromophore substitution and environment will be presented. The cis-trans isomerization of polyene molecules, especially substituted stilbenes, provides another important class of functional molecular transformations. Again the excited state dynamics can be ultrafast with photochemistry controlled by details of the curve crossings and conical intersections. Finally the photochemistry of the even more complex set of cobalamin chromophores with a photoalabile C-Co bond has been proposed as a tool for spatio-temporal control of molecule delivery including drug delivery. Broadband transient absorption spectroscopy has been used to investigate the ultrafast electronic dynamics of a range of cobalamin compounds with comparison to detailed theoretical calculations. The results of these studies will be presented.

  17. INTERACTIONS OF METHYL ORANGE WITH CYCLODEXTRIN/SODIUM-MONTMORILLONITE SYSTEMS PROBED BY UV-VISIBLE SPECTROSCOPY

    EPA Science Inventory

    Clay mineral colloids play important roles in the adsorption of polar organic contaminants in the environment. Similarly, cyclodextrins (CD) can entrap poorly water-soluble organic compounds. A combination of CDs and clay minerals affords great opportunities to investigate simult...

  18. Exploration of Thermochromic Materials Using Experimental and Theoretical Infrared and UV-Visible Spectroscopy

    ERIC Educational Resources Information Center

    Costello, Kelsey; Doan, Kevin Thinh; Organtini, Kari Lynn; Wilson, John; Boyer, Morgan; Gibbs, Greglynn; Tribe, Lorena

    2014-01-01

    This laboratory was developed by undergraduate students in collaboration with the course instructor as part of a peer-developed and peer-led lab curriculum in a general chemistry course. The goal was to explore the hypothesis that crystal violet lactone was responsible for the thermochromic properties of a sipping straw using a FT-IR for

  19. Exploration of Thermochromic Materials Using Experimental and Theoretical Infrared and UV-Visible Spectroscopy

    ERIC Educational Resources Information Center

    Costello, Kelsey; Doan, Kevin Thinh; Organtini, Kari Lynn; Wilson, John; Boyer, Morgan; Gibbs, Greglynn; Tribe, Lorena

    2014-01-01

    This laboratory was developed by undergraduate students in collaboration with the course instructor as part of a peer-developed and peer-led lab curriculum in a general chemistry course. The goal was to explore the hypothesis that crystal violet lactone was responsible for the thermochromic properties of a sipping straw using a FT-IR for…

  20. UV, visible, and near-IR reflectivity data for magnetic soils/rocks from Brazil

    NASA Technical Reports Server (NTRS)

    Vempati, R. K.; Morris, R. V.; Lauer, H. V., Jr.; Coey, J. M. D.

    1991-01-01

    The objective is to obtain UV, visible, and near-IR reflectivity spectra for several magnetic Brazilian soils/rocks and compare them to corresponding data for Mars to see if these materials satisfy both magnetic and spectral constraints for Mars. Selected physical properties of the magnetic Brazilian soils/rocks are presented. In general, the spectral features resulting from ferric crystal-field transitions are much better defined in the spectra of the magnetic Brazilian soils/rocks than in Martian spectral data. Presumably, this results from a relatively higher proportion of crystalline ferric oxides for the former. The apparent masking of the spectral signature of maghemite by hematite or goethite for the Brazilian samples implies the magnetic and spectral constraints for Mars can be decoupled. That is, maghemite may be present in magnetically-significant but optically-insignificant amounts compared to crystalline hematite.

  1. Required Technologies for A 10-16 m UV-Visible-IR Telescope on the Moon

    NASA Technical Reports Server (NTRS)

    Johnson, Stewart W.; Wetzel, John P.

    1989-01-01

    A successor to the Hubble Space Telescope, incorporating a 10 to 16 meter mirror, and operating in the UV-Visible-IR is being considered for emplacement on the Moon in the 21st Century. To take advantage of the characteristics of the lunar environment, such a telescope requires appropriate advances in technology. These technologies are in the areas of contamination/interference control, test and evaluation, manufacturing, construction, autonomous operations and maintenance, power and heating/cooling, stable precision structures, optics, parabolic antennas, and communications/control. This telescope for the lunar surface needs to be engineered to operate for long periods with minimal intervention by humans or robots. What is essential for lunar observatory operation is enforcement of a systems engineering approach that makes compatible all lunar operations associated with habitation, resource development, and science.

  2. UV-visible luminescence properties of the broad-band Yb:CALGO laser crystal

    NASA Astrophysics Data System (ADS)

    Jaffres, A.; Sharma, S. K.; Loiseau, P.; Viana, B.; Doualan, J. L.; Moncorgé, R.

    2015-03-01

    Yb:CALGO is now recognized to exhibit outstanding properties for the production of high-power and ultra-short laser pulses in the near infrared spectral range. However, various UV-visible absorption bands can be also observed due to different types of charge transfer mechanisms. Some of them are assigned to the formation of color centers due to small polarons and others to O2-→Yb3+ ligand-to-metal charge transfer (LMCT) transitions. The former can be removed by using adequate thermal treatments. The latter are intrinsic and they are very intense with cross sections of about two orders of magnitude larger that the near infrared ones. In fact, such LMCT absorption bands are responsible for relatively large changes of ionic polarizabilities and to non-negligible pseudo-nonlinear changes of refractive indices which should certainly affect the laser properties of Yb:CALGO at high pump power levels.

  3. Statistical analysis of the impact of spectral correlation on observed formation constants from UV-visible spectroscopic measurements.

    PubMed

    Meinrath, Günther; Lis, Stefan; Piskula, Zbigniew

    2004-01-01

    Information retrieved from UV-visible spectroscopic data by application of a self-modelling factor analysis algorithm showed apparently systematically shifted thermodynamic properties for the same chemical system as a function of spectral slit widths. This empirical observation triggered a systematic investigation into the likely effects of residual and spectral correlation on the numerical results from quantitative spectroscopic investigations. If slit width was a nuisance factor it would reduce the comparability of information evaluated from spectroscopic data. The influence of spectral slit width was investigated by simulation, i.e. by generating and evaluating synthetic spectra with known properties. The simulations showed that increasing spectral correlation may introduce bias into factor analysis evaluations. By evaluation of the complete measurement uncertainty budget using threshold bootstrap target factor (TB CAT) analysis, the apparent shifts are insignificant relative to the total width of the quantity's measurement uncertainty. Increasing the slit widths causes some systematic effects, for example broadening of the registered spectral bands and reduction of spectral noise, because of higher light intensity passing to the detector. Hence, the observed systematic shifts in mean values might be caused by some latent correlation. As a general conclusion, slit width does not affect bias. However, the simulations show that spectral correlation and residual correlation may cause bias. Residual correlation can be taken into account by computer-intensive statistical methods, for example moving block or threshold bootstrap analysis. Spectral correlation is a property of the chemical system under study and cannot be manipulated. As a major result, evidence is given showing that stronger spectral correlation ( r<-0.7) causes non-negligible bias in the evaluated thermodynamic information from such a system. PMID:14615865

  4. UVvisible spectral characterization and density functional theory simulation analysis on laser-induced crystallization of amorphous silicon thin films

    NASA Astrophysics Data System (ADS)

    Huang, Lu; Jin, Jing; Shi, Wei-Min; Yuan, Zhi-Jun; Yang, Wei-Guang; Cao, Ze-Chun; Wang, Lin-Jun; Zhou, Jun; Lou, Qi-Hong

    2014-03-01

    The effect of laser energy density on the crystallization of hydrogenated intrinsic amorphous silicon (a-Si:H) thin films was studied both theoretically and experimentally. The thin films were irritated by a frequency-doubled (? = 532 nm) Nd:YAG pulsed nanosecond laser. An effective density functional theory model was built to reveal the variation of bandgap energy influenced by thermal stress after laser irradiation. Experimental results establish correlation between the thermal stress and the shift of transverse optical peak in Raman spectroscopy and suggest that the relatively greater shift of the transverse optical (TO) peak can produce higher stress. The highest crystalline fraction (84.5%) is obtained in the optimized laser energy density (1000 mJ/cm2) with a considerable stress release. The absorption edge energy measured by the UV-visible spectra is in fairly good agreement with the bandgap energy in the density functional theory (DFT) simulation.

  5. UV-Visible Laboratory Spectra Of Presolar Oxide And CAI Analogs: Corundum, Spinel, Hibonite, And Melilites

    NASA Astrophysics Data System (ADS)

    Pitman, Karly M.; Hofmeister, A. M.; Speck, A. K.

    2012-01-01

    There is a paucity of UV-visible wavelength spectra and optical (dielectric) functions for important interstellar and circumstellar dust species. Whereas the isotopic properties and infrared spectral signatures of some oxide compounds have been well studied in astronomy, it is critical to extend the wavelength coverage as shortward as possible to calculate the temperature of dust and properly account for the energy budget in radiative transfer calculations of many astronomical environments. In this work, we will present the spectral behavior of selected oxides that have been found as presolar grains or calcium-aluminum inclusions (CAIs) in meteorites, covering the mid-UV to HST wavelength range (? =190-1100 nm). We focus on corundum (Al2O3), spinel (MgAl2O4), and hibonite ((Ca,Ce)(Al,Ti,Mg)12O19) as the main analogs to the phases occurring in CAIs within primitive chondritic meteorites that condensed from the early solar nebula. We also present new UV-vis data for Ca- and Al-endmember melilites, which are early (high-temperature/pressure) condensation sequence products. Whereas Mg and Fe silicates are expected to dominate if dust formation goes to equilibrium, the high-temperature Ca-Al condensates are important for non-equilibrium processes. Collectively, these new UV-vis data have potential applications for observational and modeling studies of red giants and supergiants, AGB stars, protoplanetary disks, and SN. This work is supported through NSF AST-1009544.

  6. Scientific objectives for UV/visible astrophysics investigations: a summary of responsesby the community (2012)

    NASA Astrophysics Data System (ADS)

    Scowen, Paul A.; Perez, Mario R.; Neff, Susan G.; Benford, Dominic J.

    2014-02-01

    Following several recommendations presented by the Astrophysics Decadal Survey 2010 centered around the need to define " a future ultraviolet-optical space capability", on 2012 May 25, NASA issued a Request for Information (RFI) seeking persuasive ultraviolet (UV) and visible wavelength astrophysics science investigations. The goal was to develop a cohesive and compelling set of science objectives that motivate and support the development of the next generation of ultraviolet/visible space astrophysics missions. Responses were due on 10 August 2012 when 34 submissions were received addressing a number of potential science drivers. A UV/visible Mission RFI Workshop was held on 2012 September 20 where each of these submissions was summarized and discussed in the context of each other. We present a scientific analysis of these submissions and presentations and the pursuant measurement capability needs, which could influence ultraviolet/visible technology development plans for the rest of this decade. We also describe the process and requirements leading to the inception of this community RFI, subsequent workshop and the expected evolution of these ideas and concepts for the remainder of this decade.

  7. Scientific Objectives for UV/Visible Astrophysics Investigations: A Summary of Responses by the Community (2012)

    NASA Technical Reports Server (NTRS)

    Scowen, Paul; Perez, Mario R.; Neff, Susan G.; Benford, Dominic J.

    2012-01-01

    Following several recommendations presented by the Astrophysics Decadal Survey 2010 centered around the need to define "a future ultraviolet-optical space capability," on 2012 May 25, NASA issued a Request for Information (RFI) seeking persuasive ultraviolet (UV) and visible wavelength astrophysics science investigations. The goal was to develop a cohesive and compelling set of science objectives that motivate and support the development of the next generation of ultraviolet/visible space astrophysics missions. Responses were due on 10 August 2012 when 34 submissions were received addressing a number of potential science drivers. A UV/visible Mission RFI Workshop was held on 2012 September 20 where each of these submissions was summarized and discussed in the context of each other. We present a scientific analysis of these submissions and presentations and the pursuant measurement capability needs, which could influence ultraviolet/visible technology development plans for the rest of this decade. We also describe the process and requirements leading to the inception of this community RFI, subsequent workshop and the expected evolution of these ideas and concepts for the remainder of this decade.

  8. Scientific Objectives for UV-Visible Astrophysics Investigations: A Summary of Responses by the Community (2012)

    NASA Technical Reports Server (NTRS)

    Scowen, Paul A.; Perez, Mario R.; Neff, Susan G.; Benford, Dominic J.

    2014-01-01

    Following several recommendations presented by the Astrophysics Decadal Survey 2010 centered around the need to define "a future ultraviolet-optical space capability," on 2012 May 25, NASA issued a Request for Information (RFI) seeking persuasive ultraviolet (UV) and visible wavelength astrophysics science investigations. The goal was to develop a cohesive and compelling set of science objectives that motivate and support the development of the next generation of ultraviolet/visible space astrophysics missions. Responses were due on 10 August 2012 when 34 submissions were received addressing a number of potential science drivers. A UV/visible Mission RFI Workshop was held on 2012 September 20 where each of these submissions was summarized and discussed in the context of each other. We present a scientific analysis of these submissions and presentations and the pursuant measurement capability needs, which could influence ultraviolet/visible technology development plans for the rest of this decade. We also describe the process and requirements leading to the inception of this community RFI, subsequent workshop and the expected evolution of these ideas and concepts for the remainder of this decade.

  9. Scientific Objectives for UV-Visible Astrophysics Investigations: A Summary of Responses by the Community (2012)

    NASA Technical Reports Server (NTRS)

    Scowen, Paul A.; Perez, Mario R.; Neff, Susan G.; Bedford, Dominic J.

    2013-01-01

    Following several recommendations presented by the Astrophysics Decadal Survey 2010 centered around the need to define "a future ultraviolet-optical space capability," on 2012 May 25, NASA issued a Request for Information (RFI) seeking persuasive ultraviolet (UV) and visible wavelength astrophysics science investigations. The goal was to develop a cohesive and compelling set of science objectives that motivate and support the development of the next generation of ultraviolet/visible space astrophysics missions. Responses were due on 10 August 2012 when 34 submissions were received addressing a number of potential science drivers. A UV/visible Mission RFI Workshop was held on 2012 September 20 where each of these submissions was summarized and discussed in the context of each other. We present a scientific analysis of these submissions and presentations and the pursuant measurement capability needs, which could influence ultraviolet/visible technology development plans for the rest of this decade. We also describe the process and requirements leading to the inception of this community RFI, subsequent workshop and the expected evolution of these ideas and concepts for the remainder of this decade.

  10. UV-Visible Spectroscopic Method and Models for Assessment and Monitoring of Harmful Algal Blooms

    NASA Technical Reports Server (NTRS)

    Mitchell, B. Greg

    2000-01-01

    The development of an enhanced predictive and early warning capability for the occurrence and impact of harmful algal blooms (HABs) would be of great benefit to coastal communities. A critical issue for early detection and monitoring of HABs is the need to detect harmful algal species within a mixed-species phytoplankton assemblage. Possession of UV-absorbing compounds called mycosporine-like amino acids (MAAs) may be one factor that allows HAB species to out-compete their phytoplankton neighbors. Possession of MAAs, which we believe can be inferred from strong UV-absorption signals in phytoplankton absorption coefficients, can be used as a flag for potential HAB outbreak. The goal of this project was to develop a solar simulating UV-visible incubator to grow HAB dinoflagellates, to begin MAA analysis of samples collected on global cruises, and to carry out initial experiments on HAB dinoflagellate species in pure culture. Our scientific objectives are to quantify MAA production and spectral induction mechanisms in HAB species, to characterize spectral absorption of MAAs, and to define the ecological benefit of MAAs (i.e. photoprotection). Data collected on cruises to the global oceans will be used to parameterize phytoplankton absorption in the UV region, and this parameterization could be incorporated into existing models of seawater optical properties in the UV spectral region. Data collected in this project were used for graduate fellowship applications by Elizabeth Frame. She has been awarded an EPA STAR fellowship to continue the work initiated by this project.

  11. PSC and volcanic aerosol routine observations in Antarctica by UV-visible ground-based spectrometry

    NASA Technical Reports Server (NTRS)

    Sarkissian, A.; Pommereau, J. P.; Goutail, F.

    1994-01-01

    Polar statospheric clouds (PSC) and stratospheric aerosol can be observed by ground-based UV-visible spectrometry by looking at the variation of the color of the sky during twilight. A radiative transfer model shows that reddenings are caused by high altitude (22-28 km) thin layers of scatterers, while low altitude (12-20 km) thick ones result in blueings. The color index method applied on 4 years of observations at Dumont d'Urville (67 deg S), from 1988 to 1991, shows that probably because the station is located at the edge of the vortex, dense PSC are uncommon. More unexpected is the existence of a systematic seasonal variation of the color of the twilight sky - bluer at spring - which reveals the formation of a dense scattering layer at or just above the tropopause at the end of the winter. Large scattering layers are reported above the station in 1991, first in August around 12-14 km, later in September at 22-24 km. They are attributed to volcanic aerosol from Mt Hudson and Mt Pinatubo respectively, which erupted in 1991. Inspection of the data shows that the lowest entered rapidly into the polar vortex but not the highest which remained outside, demonstrating that the vortex was isolated at 22-26 km.

  12. UV-Visible Spectrooelectrochemistry of the Reduction Products of Anthraquinone in Dimethylformamide Solutions: An Advanced Undergraduate Experiment

    NASA Astrophysics Data System (ADS)

    Babaei, Ali; Connor, Paul A.; McQuillan, A. James; Umapathy, Siva

    1997-10-01

    The redox properties of anthraquinone (AQ) may be used to model the behaviour of quinones in biological systems. AQ undergoes two successive one-electron reductions in aprotic solvents to form a stable radical anion (AQ.-) and a stable dianion (AQ2-) but this behaviour is altered in the presence of a proton donor. This advanced undergraduate experiment shows how cyclic voltammetry, digital simulations of cyclic voltammograms, and UV-visible spectroelectrochemistry may be used to examine the reduction behaviour of AQ in dimethylformamide (DMF), both in the absence and presence of benzoic acid. The cyclic voltammetry of AQ in DMF shows two reversible one-electron reductions. This allows the UV-visible spectra of AQ.- and of AQ2- to be determined using an optically transparent thin layer electrode (OTTLE) cell. AQH- may also be detected in the spectra if there are proton impurities. When benzoic acid is added to the DMF, the cyclic voltammograms are markedly altered with almost all the reduction occurring near the AQ/AQ.- potential and the corresponding oxidation at rather more positive potentials. The UV-visible spectroelectrochemistry shows AQH2 as the stable reduction product under these conditions while digital simulations of the cyclic voltammograms support a mechanism involving protonation of AQ.- followed by AQH. disproportionation.

  13. Intercomparison of total ozone data from nimbus 7 TOMS, the Brewer UV spectrophotometer and SOAZ uv-visible spectrophotometer at high latitudes observatory, Sodankylae

    SciTech Connect

    Kyroe, E.

    1993-04-09

    The use of visible spectroscopy makes it possible to measure stratospheric constituents when Solar Zenith Angle (SZA) is as large as 93[degree]. This fact allows the daily measurements of ozone and other species throughout the year at and beyond the latitudes of the polar circle. Because the visible spectroscopy is a new technique in ozone monitoring, it is useful to compare it with the classical uv spectroscopy. At Sodankylae the widely-used SAOZ uv/visible spectrophotometer (Systeme d'Analyse et d'Observations Zenithales) and the modern uv spectrophotometer Brewer have been measuring side by side since early 1990. This paper reports the first long-term intercomparison between the daily total ozone values measured by the SAOZ and the Brewer covering the period from February 1990 to June 1991. As a reference the intercomparison between the Brewer and TOMS (Total Ozone Mapping Spectrometer) instruments from May 1988 to December 1991 is also reported. 13 refs., 4 figs., 2 tabs.

  14. Compressed Cu[sup 2+] ions in a Bi[sub 4]V[sub 2]O[sub 11] oxide matrix. 1. EPR and UV-visible study

    SciTech Connect

    Aboukais, A.; Delmaire, F.; Rigole, M.; Hubaut, R.; Mairesse, G.

    1993-12-01

    BICUVOX.x (Bi[sub 2]V[sub 1-x]Cu[sub x]O[sub 5.5-1.5x]) prepared with different atomic ratios Cu/V and calcined under a dry air at 1093 K have been characterized by electron paramagnetic resonance (EPR). The inverted g anisotropy values of the copper(II) ions EPR signal (g[sub perpendicular] > g[sub parallel]) can be interpreted by an octahedral symmetry strongly distorted with a compression of oxygen atoms along the apical direction. These results have been confirmed by UV-visible spectroscopy. 29 refs., 4 figs., 1 tab.

  15. CONFOCAL MICROSCOPY SYSTEM PERFORMANCE: QA TESTS, QUANTITATION AND SPECTROSCOPY

    EPA Science Inventory

    Confocal Microscopy System Performance: QA tests, Quantitation and Spectroscopy.

    Robert M. Zucker 1 and Jeremy M. Lerner 2,
    1Reproductive Toxicology Division, National Health and Environmental Effects Research Laboratory, Office of Research Development, U.S. Environmen...

  16. Measuring silver nanoparticle dissolution in complex biological and environmental matrices using UV-visible absorbance.

    PubMed

    Zook, Justin M; Long, Stephen E; Cleveland, Danielle; Geronimo, Carly Lay A; MacCuspie, Robert I

    2011-10-01

    Distinguishing the toxic effects of nanoparticles (NPs) themselves from the well-studied toxic effects of their ions is a critical but challenging measurement for nanotoxicity studies and regulation. This measurement is especially difficult for silver NPs (AgNPs) because in many relevant biological and environmental solutions, dissolved silver forms AgCl NPs or microparticles. Simulations predict that solid AgCl particles form at silver concentrations greater than 0.18 and 0.58 ?g/mL in cell culture media and moderately hard reconstituted water (MHRW), respectively. The AgCl NPs are usually not easily separable from AgNPs. Therefore, common existing total silver techniques applied to measure AgNP dissolution, such as inductively coupled plasma mass spectrometry (ICP-MS) or atomic absorption, cannot accurately measure the amount of silver remaining in AgNP form, as they cannot distinguish Ag oxidation states. In this work, we introduce a simple localized surface plasmon resonance (LSPR) UV-visible absorbance measurement as a technique to measure the amount of silver remaining in AgNP form for AgNPs with constant agglomeration states. Unlike other existing methods, this absorbance method can be used to measure the amount of silver remaining in AgNP form even in biological and environmental solutions containing chloride because AgCl NPs do not have an associated LSPR absorbance. In addition, no separation step is required to measure the dissolution of the AgNPs. After using ICP-MS to show that the area under the absorbance curve is an accurate measure of silver in AgNP state for unagglomerating AgNPs in non-chloride-containing media, the absorbance is used to measure dissolution rates of AgNPs with different polymer coatings in biological and environmental solutions. We find that the dissolution rate decreases at high AgNP concentrations, 5 kDa polyethylene glycol thiol coatings increase the dissolution rate, and the rate is much higher in cell culture media than in MHRW. PMID:21808990

  17. Quaternary Ammonium Oxidative Demethylation: X-ray Crystallographic, Resonance Raman and UV-visible Spectroscopic Analysis of a Rieske-type Demethylase

    SciTech Connect

    Daughtry K. D.; Orville A.; Xiao, Y.; Stoner-Ma, D.; Cho, E.; Liu, P.; Allen, K. N.

    2012-02-01

    Herein, the structure resulting from in situ turnover in a chemically challenging quaternary ammonium oxidative demethylation reaction was captured via crystallographic analysis and analyzed via single-crystal spectroscopy. Crystal structures were determined for the Rieske-type monooxygenase, stachydrine demethylase, in the unliganded state (at 1.6 {angstrom} resolution) and in the product complex (at 2.2 {angstrom} resolution). The ligand complex was obtained from enzyme aerobically cocrystallized with the substrate stachydrine (N,N-dimethylproline). The ligand electron density in the complex was interpreted as proline, generated within the active site at 100 K by the absorption of X-ray photon energy and two consecutive demethylation cycles. The oxidation state of the Rieske iron-sulfur cluster was characterized by UV-visible spectroscopy throughout X-ray data collection in conjunction with resonance Raman spectra collected before and after diffraction data. Shifts in the absorption band wavelength and intensity as a function of absorbed X-ray dose demonstrated that the Rieske center was reduced by solvated electrons generated by X-ray photons; the kinetics of the reduction process differed dramatically for the liganded complex compared to unliganded demethylase, which may correspond to the observed turnover in the crystal.

  18. Investigation of ground state charge transfer complex between paracetamol and p-chloranil through DFT and UV-visible studies

    NASA Astrophysics Data System (ADS)

    Shukla, Madhulata; Srivastava, Nitin; Saha, Satyen

    2012-08-01

    The present report deals with the theoretical investigation on ground state structure and charge transfer (CT) transitions in paracetamol (PA)/p-chloranil (CA) complex using Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) method. It is found that Cdbnd O bond length of p-chloranil increases on complexation with paracetamol along with considerable amount of charge transfer from PA to CA. TD-DFT calculations have been performed to analyse the observed UV-visible spectrum of PA-CA charge transferred complex. Interestingly, in addition to expected CT transition, a weak symmetry relieved π-π* transition in the chloranil is also observed.

  19. UV/visible/near-infrared reflectance spectroscopic determination of cotton fiber and trash content in lint cotton waste

    NASA Astrophysics Data System (ADS)

    Liu, Yongliang; Gamble, Gary R.; Thibodeaux, Devron

    2010-04-01

    Lint cleaning at cotton processing facilities is performed in order to remove the non-lint materials with minimal fiber damage. The resultant waste contains some degree of cotton fiber having good equal qualities, and hence is of great concern for operating cost. Traditional methods for measuring non-lint trash are labor intensive and time consuming. UV / visible / NIR technique was examined for its feasibility in determining the portions of cotton fiber and trash. Overall result indicated that NIR prediction was limited to screening purpose for probable reasons as heterogeneous trash distribution, relatively small sampling, and gravimetric reference method.

  20. Design of a helix-bundle cross-link: NMR and UV-visible spectroscopic analyses and molecular modeling of ring-oxidized retinals.

    PubMed

    Williams, T C; Mani, V

    1991-03-19

    In order to generate potential chemical cross-links for studying the chromophore binding site of bacteriorhodopsin and related helix-bundle proteins, MnO2 was used to oxidize all-trans-retinal's ring moiety. The structures and solution conformations of three ring-oxidized retinal analogues have been determined by using UV-visible absorption and 1H and 13C NMR spectroscopies, primarily with regard to (i) the introduction of a functional group at the ring end of the chromophore, (ii) the retention of the all-trans geometry of the polyenal side chain, and (iii) the torsional angle of the ring-polyenal bond. Analyses of their UV-visible absorption spectral parameters (lambda max, epsilon max, and vibrational fine structure) and NMR spectral parameters (1H-1H coupling constants, 1H and 13C NMR chemical shifts, and 1H homonuclear Overhauser effects) indicated the 4-oxo and the 2,3-dehydro-4-oxo derivatives both possess the twisted 6-s-cis conformation adopted by most six-membered ring analogues of retinal in solution or crystal. However, the alpha-dioxocyclopentenyl analogue exists in solution predominantly (70-80%) as the planar 6-s-trans conformer, similar to violerythrine chromophore analogues. In order to identify the minor solution forms, molecular modeling and geometry optimizations using the semiempirical molecular orbital method AM1 defined two additional symmetry-related minima at +/- 30-40 degrees in its C6-C7 torsional energy profile. Because the chromophores of bacterio- and halorhodopsins and sensory rhodopsins are bound as the 6-s-trans conformer [Harbison, G.S., Smith, S.O., Pardoen, J.A., Courtin, J.M.L., Lugtenburg, J., Herzfeld, J., Mathies, R.A., & Griffin, R.G. (1985) Biochemistry 24, 6955-6962; Baselt, D.R., Fodor, S.P.A., van der Steen, R., Lugtenburg, J., Bogomolni, R.A., & Mathies, R.A. (1989) Biophys. J. 55, 193-196], we suggest that the cyclopentenyl analogue's alpha-diketo function may be favorably positioned within the binding pocket and sufficiently reactive toward nucleophilic attack to cross-link an arginine located in or near the ring end of the chromophore cavity: Arg134 according to the current model of bacteriorhodopsin's tertiary structure [Henderson, R., Baldwin, J.M., Ceska, T.A., Zemlin, F., Beckmann, E., & Downing, K.H. (1990) J. Mol. Biol. 213, 899-929] or Arg82 as postulated from an alternate model constructed primarily to accommodate the external point charge contribution to bacteriorhodopsin's opsin shift. PMID:2007133

  1. A nearly on-axis spectroscopic system for simultaneouslymeasuring UV-visible absorption and X-ray diffraction in the SPring-8 structural genomics beamline.

    PubMed

    Sakaguchi, Miyuki; Kimura, Tetsunari; Nishida, Takuma; Tosha, Takehiko; Sugimoto, Hiroshi; Yamaguchi, Yoshihiro; Yanagisawa, Sachiko; Ueno, Go; Murakami, Hironori; Ago, Hideo; Yamamoto, Masaki; Ogura, Takashi; Shiro, Yoshitsugu; Kubo, Minoru

    2016-01-01

    UV-visible absorption spectroscopy is useful for probing the electronic and structural changes of protein active sites, and thus the on-line combination of X-ray diffraction and spectroscopic analysis is increasingly being applied. Herein, a novel absorption spectrometer was developed at SPring-8 BL26B2 with a nearly on-axis geometry between the X-ray and optical axes. A small prism mirror was placed near the X-ray beamstop to pass the light only 2 off the X-ray beam, enabling spectroscopic analysis of the X-ray-exposed volume of a crystal during X-ray diffraction data collection. The spectrometer was applied to NO reductase, a heme enzyme that catalyzes NO reduction to N2O. Radiation damage to the heme was monitored in real time during X-ray irradiation by evaluating the absorption spectral changes. Moreover, NO binding to the heme was probed via caged NO photolysis with UV light, demonstrating the extended capability of the spectrometer for intermediate analysis. PMID:26698082

  2. Quantitative polarized Raman spectroscopy in highly turbid bone tissue

    NASA Astrophysics Data System (ADS)

    Raghavan, Mekhala; Sahar, Nadder D.; Wilson, Robert H.; Mycek, Mary-Ann; Pleshko, Nancy; Kohn, David H.; Morris, Michael D.

    2010-05-01

    Polarized Raman spectroscopy allows measurement of molecular orientation and composition and is widely used in the study of polymer systems. Here, we extend the technique to the extraction of quantitative orientation information from bone tissue, which is optically thick and highly turbid. We discuss multiple scattering effects in tissue and show that repeated measurements using a series of objectives of differing numerical apertures can be employed to assess the contributions of sample turbidity and depth of field on polarized Raman measurements. A high numerical aperture objective minimizes the systematic errors introduced by multiple scattering. We test and validate the use of polarized Raman spectroscopy using wild-type and genetically modified (oim/oim model of osteogenesis imperfecta) murine bones. Mineral orientation distribution functions show that mineral crystallites are not as well aligned (p<0.05) in oim/oim bones (28+/-3 deg) compared to wild-type bones (22+/-3 deg), in agreement with small-angle X-ray scattering results. In wild-type mice, backbone carbonyl orientation is 76+/-2 deg and in oim/oim mice, it is 72+/-4 deg (p>0.05). We provide evidence that simultaneous quantitative measurements of mineral and collagen orientations on intact bone specimens are possible using polarized Raman spectroscopy.

  3. Quantitative polarized Raman spectroscopy in highly turbid bone tissue

    PubMed Central

    Raghavan, Mekhala; Sahar, Nadder D.; Wilson, Robert H.; Mycek, Mary-Ann; Pleshko, Nancy; Kohn, David H.; Morris, Michael D.

    2010-01-01

    Polarized Raman spectroscopy allows measurement of molecular orientation and composition and is widely used in the study of polymer systems. Here, we extend the technique to the extraction of quantitative orientation information from bone tissue, which is optically thick and highly turbid. We discuss multiple scattering effects in tissue and show that repeated measurements using a series of objectives of differing numerical apertures can be employed to assess the contributions of sample turbidity and depth of field on polarized Raman measurements. A high numerical aperture objective minimizes the systematic errors introduced by multiple scattering. We test and validate the use of polarized Raman spectroscopy using wild-type and genetically modified (oim?oim model of osteogenesis imperfecta) murine bones. Mineral orientation distribution functions show that mineral crystallites are not as well aligned (p<0.05) in oim?oim bones (283 deg) compared to wild-type bones (223 deg), in agreement with small-angle X-ray scattering results. In wild-type mice, backbone carbonyl orientation is 762 deg and in oim?oim mice, it is 724 deg (p>0.05). We provide evidence that simultaneous quantitative measurements of mineral and collagen orientations on intact bone specimens are possible using polarized Raman spectroscopy. PMID:20615030

  4. Quantitative fiber-optic Raman spectroscopy for tissue Raman measurements

    NASA Astrophysics Data System (ADS)

    Duraipandian, Shiyamala; Bergholt, Mads; Zheng, Wei; Huang, Zhiwei

    2014-03-01

    Molecular profiling of tissue using near-infrared (NIR) Raman spectroscopy has shown great promise for in vivo detection and prognostication of cancer. The Raman spectra measured from the tissue generally contain fundamental information about the absolute biomolecular concentrations in tissue and its changes associated with disease transformation. However, producing analogues tissue Raman spectra present a great technical challenge. In this preliminary study, we propose a method to ensure the reproducible tissue Raman measurements and validated with the in vivo Raman spectra (n=150) of inner lip acquired using different laser powers (i.e., 30 and 60 mW). A rapid Raman spectroscopy system coupled with a ball-lens fiber-optic Raman probe was utilized for tissue Raman measurements. The investigational results showed that the variations between the spectra measured with different laser powers are almost negligible, facilitating the quantitative analysis of tissue Raman measurements in vivo.

  5. Mapping of local oxide properties by quantitative scanning capacitance spectroscopy

    SciTech Connect

    Brezna, W.; Harasek, S.; Lugstein, A.; Leitner, T.; Hoffmann, H.; Bertagnolli, E.; Smoliner, J.

    2005-05-01

    In this work, quantitative scanning capacitance spectroscopy was applied to investigate the local dielectric properties of a chemical vapor deposition grown ZrO{sub 2} layer on low-doped silicon. Due to self-organization effects during the growth process, the ZrO{sub 2} layer shows small, periodic thickness variations on micrometer length scales near the sample edges. The measured capacitance data and derived oxide charge densities show the same periodicity as the thickness variations. The magnitude of the change of the oxide charge density, however, cannot be explained by the small thickness variations and is attributed to a local periodic change of the growth dynamics.

  6. Total ozone measured during EASOE by a UV-visible spectrometer which observes stars

    SciTech Connect

    Fish, D.J.; Jones, R.L.; Freshwater, R.A. ); Roscoe, H.K.; Oldham, D.J. ); Harries, J.E. )

    1994-06-22

    This paper presents the results of ground based measurement of column ozone from Abisko, Sweden (68.4[degrees]N), by means of a novel absorption spectroscopy technique. The instrument uses starlight, and moon glow as sources of UV and visible light for the absorption technique. These measurements were compared with ozonesonde measurements, and with space borne instruments.

  7. The Infrared and UV-Visible Spectra of Polycyclic Aromatic Hydrocarbons Containing (5, 7)-Member Ring Defects: A Theoretical Study

    NASA Astrophysics Data System (ADS)

    Yu, Hua-Gen; Nyman, Gunnar

    2012-05-01

    We report a theoretical investigation of the infrared (IR) spectra of polycyclic aromatic hydrocarbons (PAHs) containing (5, 7)-member ring defects based on a C48H18 model. Calculations are mostly performed using the hybrid B3LYP density functional theory (DFT) with a 6-31G(d) or 4-31G basis set. The results show that the Stone-Wales defect in PAHs can yield a strong IR band at 1448 cm-1 and a weak band at 611 cm-1, which may contribute to the UIR (unidentified infrared) bands at 6.9 ?m and 16.4 ?m observed in the interstellar medium. The charge effect on the IR spectra is discussed. The stability of the ring defected PAHs is also addressed by exploring the minimum energy pathway on the potential energy surface and through their UV-visible spectra, which are computed using a TDDFT method.

  8. Quantitative analysis of vitamin A using Fourier transform Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Hancewicz, Thomas M.; Petty, Chris

    1995-11-01

    Near infrared Fourier transform Raman spectroscopy has been successfully used to quantitatively analyze vitamin A additives in a sorbitan mono-oleate base vehicle. Although measurements can be made on the raw materials, their high viscosity causes them to be difficult to handle in an industrial testing lab. Accurate quantitation is possible using a simple dilution of the sample. This reduces the overall measurement time by speeding up preparation and clean-up. Results are quantified over a range of 0.05 ml -1 up to 1 mg ml -1 using a partial least-squares analysis model. A discussion is made of factors affecting quantitative analysis using FT Raman instrumentation in an industrial environment. Application of the multiplicative scatter correction (MSC) as a pretreatment step for Raman data is discussed with reference to the partial least squares (PLS) calibration. A discussion is presented to the information imbedded in the latent PLS factors and how analysis of these factors can often add to an understanding of the chemical information being modeled.

  9. Quantitative Cherenkov emission spectroscopy for tissue oxygenation assessment

    PubMed Central

    Axelsson, Johan; Glaser, Adam K.; Gladstone, David J.; Pogue, Brian W.

    2012-01-01

    Measurements of Cherenkov emission in tissue during radiation therapy are shown to enable estimation of hemoglobin oxygen saturation non-invasively, through spectral fitting of the spontaneous emissions from the treated tissue. Tissue oxygenation plays a critical role in the efficacy of radiation therapy to kill tumor tissue. Yet in-vivo measurement of this has remained elusive in routine use because of the complexity of oxygen measurement techniques. There is a spectrally broad emission of Cherenkov light that is induced during the time of irradiation, and as this travels through tissue from the point of the radiation deposition, the tissue absorption and scatter impart spectral changes. These changes can be quantified by diffuse spectral fitting of the signal. Thus Cherenkov emission spectroscopy is demonstrated for the first time quantitatively in vitro and qualitatively in vivo, and has potential for real-time online tracking of tissue oxygen during radiation therapy when fully characterized and developed. PMID:22418319

  10. UV-Visible and Plasmonic Nanospectroscopy of the CO2 Adsorption Energetics in a Microporous Polymer.

    PubMed

    Nugroho, Ferry A A; Xu, Chao; Hedin, Niklas; Langhammer, Christoph

    2015-10-20

    In the context of carbon capture and storage (CCS), micro- and mesoporous polymers have received significant attention due to their ability to selectively adsorb and separate CO2 from gas streams. The performance of such materials is critically dependent on the isosteric heat of adsorption (Qst) of CO2 directly related to the interaction strength between CO2 and the adsorbent. Here, we show using the microporous polymer PIM-1 as a model system that its Qst can be conveniently determined by in situ UV-vis optical transmission spectroscopy directly applied on the adsorbent or, with higher resolution, by indirect nanoplasmonic sensing based on localized surface plasmon resonance in metal nanoparticles. Taken all together, this study provides a general blueprint for efficient optical screening of micro- and mesoporous polymeric materials for CCS in terms of their CO2 adsorption energetics and kinetics. PMID:26413906

  11. HPLC separation post-column reaction, UV-visible and fluorescence detection of trace UO/sub 2//sup 2 +//U/sup 4 +/ species in aqueous solutions

    SciTech Connect

    Karimi, A.R.

    1986-01-01

    In this study a method for the measurement of uranium in natural waters at sub-ppB concentration levels by the separation and determination of U/sup 4 +/ and UO/sub 2//sup 2 +/ species is proposed. Reversed phase high performance liquid chromatography, followed by a post-column reaction and a sensitive UV-visible detection system was the method of choice to determine qualitatively and quantitatively the two uranium species. Also a cation-exchange and fluorescence detection system was studied for separation and determination of UO/sub 2//sup 2 +/ ions. Uranyl ion was selectively complexed with L-phenylalanine moetie in the sample solution containing U/sup 4 +/ ions. Uranium (IV)/U(VI)-ligand was separated on a C/sub 18/ column with acetate buffer. Hexanesulfonate was found to be the choice for ion-pair reagent. The separation was best done with the acetate buffer at .01 M concentration and pH of 3.5. Absorption of the two species were measured after a post-column reaction with Arsenazo-III. Chromatographic parameters were calculated and a calibration curves were constructed. The detection limit for the procedure was 0.7 ..mu..g/mo and 1.2..mu..g/ml for U(IV) and U(VI) respectively. When U(VI) was separated on the cation-exchange column the limit of detection was calculated to be 1 ..mu..g/ml. The direct fluorometric method for U(VI) measurement results in a detection limit of 2 ppB and upper concentration limit of 2 ppM. The effect of interfering ions in the direct method of determination could be eliminated by dilution of sample solution.

  12. De novo design of chiral organotin cancer drug candidates: validation of enantiopreferential binding to molecular target DNA and 5'-GMP by UV-visible, fluorescence, (1)H and (31)P NMR.

    PubMed

    Arjmand, Farukh; Sharma, Girish Chandra; Sayeed, Fatima; Muddassir, Mohd; Tabassum, Sartaj

    2011-12-01

    N,N-bis[(R-/S-)-1-benzyl-2-ethoxyethane] tin (IV) complexes were synthesized by applying de novo design strategy by the condensation reaction of (R-/S-)2-amino-2-phenylethanol and dibromoethane in presence of dimethyltin dichloride and thoroughly characterized by elemental analysis, conductivity measurements, IR, ESI-MS, (1)H, (13)C and (119)Sn, multinuclear NMR spectroscopy and XRD study. Enantioselective and specific binding profile of R-enantiomer 1 in comparison to S-enantiomer 2 with ultimate molecular target CT-DNA was validated by UV-visible, fluorescence, circular dichroism, (1)H and (31)P NMR techniques. This was further corroborated well by interaction of 1 and 2 with 5'-GMP. PMID:21945056

  13. 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.

  14. UV-visible spectroscopy of macrocyclic alkyl, nitrosyl and halide complexes of cobalt and rhodium. Experiment and calculation

    SciTech Connect

    Hull, Emily A.; West, Aaron C.; Pestovsky, Oleg; Kristian, Kathleen E.; Ellern, Arkady; Dunne, James F.; Carraher, Jack M.; Bakac, Andreja; Windus, Theresa L.

    2015-01-22

    In this paper, transition metal complexes (NH3)5CoX2+ (X = CH3, Cl) and L(H2O)MX2+, where M = Rh or Co, X = CH3, NO, or Cl, and L is a macrocyclic N4 ligand are examined by both experiment and computation to better understand their electronic spectra and associated photochemistry. Specifically, irradiation into weak visible bands of nitrosyl and alkyl complexes (NH3)5CoCH32+ and L(H2O)MIIIX2+ (X = CH3 or NO) leads to photohomolysis that generates the divalent metal complex and ˙CH3 or ˙NO, respectively. On the other hand, when X = halide or NO2, visible light photolysis leads to dissociation of X and/or cis/trans isomerization. Computations show that visible bands for alkyl and nitrosyl complexes involve transitions from M–X bonding orbitals and/or metal d orbitals to M–X antibonding orbitals. In contrast, complexes with X = Cl or NO2 exhibit only d–d bands in the visible, so that homolytic cleavage of the M–X bond requires UV photolysis. UV-Vis spectra are not significantly dependent on the structure of the equatorial ligands, as shown by similar spectral features for (NH3)5CoCH32+ and L1(H2O)CoCH32+.

  15. UV-visible spectroscopy of macrocyclic alkyl, nitrosyl and halide complexes of cobalt and rhodium. Experiment and calculation

    DOE PAGESBeta

    Hull, Emily A.; West, Aaron C.; Pestovsky, Oleg; Kristian, Kathleen E.; Ellern, Arkady; Dunne, James F.; Carraher, Jack M.; Bakac, Andreja; Windus, Theresa L.

    2015-01-22

    In this paper, transition metal complexes (NH3)5CoX2+ (X = CH3, Cl) and L(H2O)MX2+, where M = Rh or Co, X = CH3, NO, or Cl, and L is a macrocyclic N4 ligand are examined by both experiment and computation to better understand their electronic spectra and associated photochemistry. Specifically, irradiation into weak visible bands of nitrosyl and alkyl complexes (NH3)5CoCH32+ and L(H2O)MIIIX2+ (X = CH3 or NO) leads to photohomolysis that generates the divalent metal complex and ˙CH3 or ˙NO, respectively. On the other hand, when X = halide or NO2, visible light photolysis leads to dissociation of X– and/ormore » cis/trans isomerization. Computations show that visible bands for alkyl and nitrosyl complexes involve transitions from M–X bonding orbitals and/or metal d orbitals to M–X antibonding orbitals. In contrast, complexes with X = Cl or NO2 exhibit only d–d bands in the visible, so that homolytic cleavage of the M–X bond requires UV photolysis. UV-Vis spectra are not significantly dependent on the structure of the equatorial ligands, as shown by similar spectral features for (NH3)5CoCH32+ and L1(H2O)CoCH32+.« less

  16. The UV-visible absorption and fluorescence spectroscopy indicators for monitoring the evolution of green waste composts.

    NASA Astrophysics Data System (ADS)

    Mounier, Stéphane; Abaker, Madi; Domeizel, Mariane; Rapetti, Nicola

    2014-05-01

    The maturity process of compost goes through several phases that have to be monitored in order to optimize the production process which in turn assure a good quality product and less time consumption. In order to estimate rapidly the phase where the compost is present and to measure the cellulose, the ratio C:N and the Stability Index Organic Matter (ISMO) a crucial parameter that needs to be monitored and controlled is the temperature. However, the temperature is not really a good indicator for the maturity of the compost because it is not constant and it depends on the mixing and environmental processes. The final measurements are performed at the end of the production process after certain time period that is subjectively determined by the producer. The work presented here is based on the optical properties of the organic matter that are observed each month for a period of six months. The organic matter of 5 composts was extracted by water and analyzed by UV-VIS spectroscopic technique [1] and 3D fluorescence emission technique [2]. The usual indexes were calculated (E2/E3, E4/E6, EBZ/EET, SUVA254), but also the PARAFAC decomposition of the 3D fluorescence response by Milori [3] and the Hx indexes [4]. The comparison of these results and the cellulose composition with the corresponding ISMO index indicates that the maturity process occurs more rapidly then the expectation of the producers. Further, the combination of the indicators gives useful information about different processes that take place during the maturity of the compost such as aromatization, the condensation and the stabilization of the parameters.

  17. Sacrificial hydrogen generation from aqueous triethanolamine with Eosin Y-sensitized Pt/TiO2 photocatalyst in UV, visible and solar light irradiation.

    PubMed

    Chowdhury, Pankaj; Gomaa, Hassan; Ray, Ajay K

    2015-02-01

    In this paper, we have studied Eosin Y-sensitized sacrificial hydrogen generation with triethanolamine as electron donor in UV, visible, and solar light irradiation. Aeroxide TiO2 was loaded with platinum metal via solar photo-deposition method to reduce the electron hole recombination process. Photocatalytic sacrificial hydrogen generation was influenced by several factors such as platinum loading (wt%) on TiO2, solution pH, Eosin Y to Pt/TiO2 mass ratio, triethanolamine concentration, and light (UV, visible and solar) intensities. Detailed reaction mechanisms in visible and solar light irradiation were established. Oxidation of triethanolamine and formaldehyde formation was correlated with hydrogen generation in both visible and solar lights. Hydrogen generation kinetics followed a Langmuir-type isotherm with reaction rate constant and adsorption constant of 6.7710(-6) mol min(-1) and 14.45 M(-1), respectively. Sacrificial hydrogen generation and charge recombination processes were studied as a function of light intensities. Apparent quantum yields (QYs) were compared for UV, visible, and solar light at four different light intensities. Highest QYs were attained at lower light intensity because of trivial charge recombination. At 30 mW cm(-2) we achieved QYs of 10.82%, 12.23% and 11.33% in UV, visible and solar light respectively. PMID:25441927

  18. UV-visible microscope spectrophotometric polarization and dichroism with increased discrimination power in forensic analysis

    NASA Astrophysics Data System (ADS)

    Purcell, Dale Kevin

    Microanalysis of transfer (Trace) evidence is the application of a microscope and microscopical techniques for the collection, observation, documentation, examination, identification, and discrimination of micrometer sized particles or domains. Microscope spectrophotometry is the union of microscopy and spectroscopy for microanalysis. Analytical microspectroscopy is the science of studying the emission, reflection, transmission, and absorption of electromagnetic radiation to determine the structure or chemical composition of microscopic-size materials. Microscope spectrophotometry instrument designs have evolved from monochromatic illumination which transmitted through the microscope and sample and then is detected by a photometer detector (photomultiplier tube) to systems in which broad-band (white light) illumination falls incident upon a sample followed by a non-scanning grating spectrometer equipped with a solid-state multi-element detector. Most of these small modern spectrometers are configured with either silicon based charged-couple device detectors (200-950 nm) or InGaAs based diode array detectors (850-2300 nm) with computerized data acquisition and signal processing being common. A focus of this research was to evaluate the performance characteristics of various modern forensic (UV-Vis) microscope photometer systems as well as review early model instrumental designs. An important focus of this research was to efficiently measure ultraviolet-visible spectra of microscopically small specimens for classification, differentiation, and possibly individualization. The first stage of the project consisted of the preparation of microscope slides containing neutral density filter reference materials, molecular fluorescence reference materials, and dichroic reference materials. Upon completion of these standard slide preparations analysis began with measurements in order to evaluate figures of merit for comparison of the instruments investigated. The figures of merit investigated included: 1) wavelength accuracy, 2) wavelength precision, 3) wavelength resolution stability, 4) photometric accuracy, 5) photometric precision, 6) photometric linearity, 7) photometric noise, and 8) short-term baseline stability. In addition, intrinsic instrument polarization effects were investigated to determine the impact of these properties on spectral interpretation and data quality. Finally, a set of recommendations were developed which describe instrument performance characteristics for microscope and spectrometer features and functions, and specific instrument parameters that must be controlled in order to acquire high quality data from an ultraviolet-visible forensic microscope spectrophotometer system for increased discrimination power.

  19. UV-visible scanning spectrophotometry and chemometric analysis as tools for carotenoids analysis in cassava genotypes (Manihot esculenta Crantz).

    PubMed

    Moresco, Rodolfo; Uarrota, Virgílio Gavicho; Pereira, Aline; Tomazzoli, Maíra Maciel; Nunes, Eduardo da C; Peruch, Luiz Augusto Martins; Gazzola, Jussara; Costa, Christopher; Rocha, Miguel; Maraschin, Marcelo

    2015-01-01

    In this study, the metabolomics characterization focusing on the carotenoid composition of ten cassava (Manihot esculenta) genotypes cultivated in southern Brazil by UV-visible scanning spectrophotometry and reverse phase-high performance liquid chromatography was performed. Cassava roots rich in β-carotene are an important staple food for populations with risk of vitamin A deficiency. Cassava genotypes with high pro-vitamin A activity have been identified as a strategy to reduce the prevalence of deficiency of this vitamin. The data set was used for the construction of a descriptive model by chemometric analysis. The genotypes of yellow-fleshed roots were clustered by the higher concentrations of cis-β-carotene and lutein. Inversely, cream-fleshed roots genotypes were grouped precisely due to their lower concentrations of these pigments, as samples rich in lycopene (redfleshed) differed among the studied genotypes. The analytical approach (UV-Vis, HPLC, and chemometrics) used showed to be efficient for understanding the chemodiversity of cassava genotypes, allowing to classify them according to important features for human health and nutrition. PMID:26673931

  20. Infrared and UV-visible spectroscopic studies of gamma-irradiated Sb2O3-B2O3 glasses

    NASA Astrophysics Data System (ADS)

    Marzouk, Samir Y.; Elbatal, Fatma H.

    2014-04-01

    Glasses from the binary Sb2O3-B2O3 system were prepared in the compositional range 90-30 Sb2O3 mol%. UV-visible spectroscopic measurements were carried out in the range 190-1100 nm before and after successive gamma rays irradiation (1, 3, 4 Mrad). Infrared absorption of the samples was measured by the KBr technique in the range 4000-400 cm-1 and the same measurements were repeated after gamma irradiation with 4 kGy. Experimental results indicate that antimony borate glasses reveal quite shielding behavior towards gamma rays irradiation as observed with heavy metal cations bearing glasses such as Bi3+ and Pb2+. Infrared absorption spectra reveal characteristic absorption bands specific for the glass-forming borate units and Sb-O units. Glasses containing high antimony oxide content can thus be recommended as promising radiation-shielding material because they show resistant to gamma irradiation due to the presence of high percent of heavy metal oxide (Sb2O3).

  1. Quasi-simultaneous observations of BL Lac object Mrk 501 in X-ray, UV, visible, IR, and radio frequencies

    NASA Technical Reports Server (NTRS)

    Kondo, Y.; Worrall, D. M.; Oke, J. B.; Yee, H. K. C.; Neugebauer, G.; Matthews, K.; Feldman, P. A.; Mushotzky, R. F.; Hackney, R. L.; Hackney, K. R. H.

    1981-01-01

    Observations in the X-ray, UV, visible, IR and radio regions of the BL Lac object Mrk 501 made over the course of two months are reported. The measurements were made with the A2 experiment on HEAO 1 (X-ray), the SWP and LWR cameras on IUE (UV), the 5-m Hale telescope (visible), the 2.5-m telescope at Mount Wilson (IR), the NRAO 92-m radio telescope at Green Bank (4750 MHz) and the 46-m radio telescope at the Algonquin Observatory (10275 and 10650 MHz). The quasi-simultaneously observed spectral slope is found to be positive and continuous from the X-ray to the UV, but to gradually flatten and possibly turn down from the mid-UV to the visible; the optical-radio emission cannot be accounted for by a single power law. The total spectrum is shown to be compatible with a synchrotron self-Compton emission mechanism, while the spectrum from the visible to the X-ray is consistent with synchrotron radiation or inverse-Compton scattering by a hot thermal electron cloud. The continuity of the spectrum from the UV to the X-ray is noted to imply a total luminosity greater than previous estimates by a factor of 3-4.

  2. UV-visible spectroscopic estimation of photodegradation of rhodamine-B dye using tin(IV) oxide nanoparticles

    NASA Astrophysics Data System (ADS)

    Sangami, G.; Dharmaraj, N.

    2012-11-01

    Nanocrystalline, tin(IV) oxide (SnO2) particles has been prepared by thermal decomposition of tin oxalate precursor obtained from the reactions of tin(IV) chloride and sodium oxalate using eggshell membrane (ESM). The as-prepared SnO2 nanoparticles were characterized by thermal studies, transmission electron microscopy (TEM), powder X-ray diffraction (XRD), Raman, FT-IR and UV-visible studies and used as a photocatalyst for the degradation of rhodamine-B (Rh-B) dye. The size of the prepared nanoparticles was in the range of 5-12 nm as identified from the TEM images. Powder XRD data revealed the presence of a tetragonal, rutile crystalline phase of the tin(IV) oxide nanoparticles. Thermal analysis showed that the decomposition of tin oxalate precursor to yield the titled tin(IV) oxide nanoparticles was completed below 500 °C. The extent of degradation of Rh-B in the presence of SnO2 monitored by absorption spectral measurements demonstrated that 94.48% of the selected dye was degraded upon irradiation with UV light for 60 min.

  3. Evaluation of a curve-fitting method for diffuse reflectance spectra in the UV-Visible-NIR wavelength region

    NASA Astrophysics Data System (ADS)

    Miyamoto, M.; Arai, T.; Komatsu, M.; Yamamoto, A.; Mikouchi, T.

    The Modified Gaussian Method (MGM) proposed by Sunshine et al. [Sunshine, J.M., Pieters, C.M., Pratt, S.F., 1990. Deconvolution of mineral absorption bands: an improved approach. Journal of Geophysical Research 95, 6955-6966.] is generally used to decompose spectra in the UV-Visible-NIR wavelength region into the characteristic absorption bands of minerals. Here, we compare the optimized results obtained using different curve-fitting methods for this spectrum. The result obtained using the Gaussian function for the absorption band shows a better fit than that obtained using the Lorentzian function. The background continuum of a quadratic polynomial for the wavenumber provides a better result than does the linear function for the wavenumber. We successfully decomposed the spectra of ordinary chondrites and eucrites into the absorption bands of olivine and pyroxene. The wavelength positions of these absorption bands are broadly consistent with the Fe contents of olivine and pyroxene. Although the present results are derived from a limited number of spectra, they are of use in terms of the decomposition of diffuse reflectance spectra.

  4. UV-visible spectroscopic estimation of photodegradation of rhodamine-B dye using tin(IV) oxide nanoparticles.

    PubMed

    Sangami, G; Dharmaraj, N

    2012-11-01

    Nanocrystalline, tin(IV) oxide (SnO(2)) particles has been prepared by thermal decomposition of tin oxalate precursor obtained from the reactions of tin(IV) chloride and sodium oxalate using eggshell membrane (ESM). The as-prepared SnO(2) nanoparticles were characterized by thermal studies, transmission electron microscopy (TEM), powder X-ray diffraction (XRD), Raman, FT-IR and UV-visible studies and used as a photocatalyst for the degradation of rhodamine-B (Rh-B) dye. The size of the prepared nanoparticles was in the range of 5-12nm as identified from the TEM images. Powder XRD data revealed the presence of a tetragonal, rutile crystalline phase of the tin(IV) oxide nanoparticles. Thermal analysis showed that the decomposition of tin oxalate precursor to yield the titled tin(IV) oxide nanoparticles was completed below 500C. The extent of degradation of Rh-B in the presence of SnO(2) monitored by absorption spectral measurements demonstrated that 94.48% of the selected dye was degraded upon irradiation with UV light for 60 min. PMID:22902583

  5. THE INFRARED AND UV-VISIBLE SPECTRA OF POLYCYCLIC AROMATIC HYDROCARBONS CONTAINING (5, 7)-MEMBER RING DEFECTS: A THEORETICAL STUDY

    SciTech Connect

    Yu Huagen; Nyman, Gunnar E-mail: nyman@chem.gu.se

    2012-05-20

    We report a theoretical investigation of the infrared (IR) spectra of polycyclic aromatic hydrocarbons (PAHs) containing (5, 7)-member ring defects based on a C{sub 48}H{sub 18} model. Calculations are mostly performed using the hybrid B3LYP density functional theory (DFT) with a 6-31G(d) or 4-31G basis set. The results show that the Stone-Wales defect in PAHs can yield a strong IR band at 1448 cm{sup -1} and a weak band at 611 cm{sup -1}, which may contribute to the UIR (unidentified infrared) bands at 6.9 {mu}m and 16.4 {mu}m observed in the interstellar medium. The charge effect on the IR spectra is discussed. The stability of the ring defected PAHs is also addressed by exploring the minimum energy pathway on the potential energy surface and through their UV-visible spectra, which are computed using a TDDFT method.

  6. Techniques for analysing ground-based UV-visible long-term BrO and NO2 observations for satellite validation and trend analysis

    NASA Astrophysics Data System (ADS)

    Kreher, Karin; Johnston, Paul; Hay, Timothy; Liley, Ben; Thomas, Alan; Martinez-Aviles, Monica; Friess, Udo; Bodeker, Greg; Schofield, Robyn; van Roozendael, Michel

    NIWA operates a network of zenith-sky viewing DOAS (Differential Optical Absorption Spec-troscopy) instruments to measure NO2 and BrO. The longest existing time series (1981 -present) of NO2 has been measured at Lauder (45oS), New Zealand and the trend of this long-term data set has been studied extensively. Here we present a summary of stratospheric NO2 trends observed at several Northern and Southern Hemisphere stations (including Lauder) and an update of our understanding of the observed hemispheric asymmetry. These trends provide an important anchor for the interpretation of NO2 trends measured by satellites. BrO observations are currently made by NIWA at two Southern Hemisphere sites, Lauder and Arrival Heights (78oS) with each data set spanning more than 15 years. The zenith sky BrO observations are complemented with direct sun observations at Lauder since 2001 and with MAX-DOAS (Multi-axis Differential Optical Absorption Spectroscopy) observations at Arrival Heights (78oS) since 1998. A retrieval technique to separate the tropospheric and stratospheric partial columns of BrO was developed for the combination of zenith sky and direct sun measurements -with the zenith sky observations providing predominantly the information on the stratospheric partial column and the direct sun observations providing the tropospheric contribution. This retrieval has now been applied to Lauder BrO UV-visible measurements for the whole time period (2001 -present) and the updated results including an upper limit of BrO in the troposphere and the stratospheric bromine loading will be presented. The retrieval method has now also been extended so that it can be applied to zenith sky data only. Furthermore, an independent retrieval algorithm has been developed including a forward model capable of dealing with multiple scattering (Monte Carlo radiative transfer model) to enable us to retrieve altitude information in the boundary layer and lower troposphere. This retrieval method has been applied to MAX-DOAS measurements made at Arrival Heights for the last 12 years with the aim to investigate bromine explosion events observed in McMurdo Sound during Antarctic springtime and the results of this investigation will be presented.

  7. Silver nanoparticles coated with natural polysaccharides as models to study AgNP aggregation kinetics using UV-Visible spectrophotometry upon discharge in complex environments.

    PubMed

    Lodeiro, Pablo; Achterberg, Eric P; Pampín, Joaquín; Affatati, Alice; El-Shahawi, Mohammed S

    2016-01-01

    This study provides quantitative information on the aggregation and dissolution behaviour of silver nanoparticles (AgNPs) upon discharge in fresh and sea waters, represented here as NaCl solutions of increasing ionic strength (up to 1M) and natural fjord waters. Natural polysaccharides, sodium alginate (ALG) and gum Arabic (GA), were used as coatings to stabilize the AgNPs and the compounds acted as models to study AgNP aggregation kinetics. The DLVO theory was used to quantitatively describe the interactions between the AgNPs. The stability of AgNPs was established using UV-Visible spectrophotometry, including unique information collected during the first seconds of the aggregaton process. Alginate coating resulted in a moderate stabilization of AgNPs in terms of critical coagulation concentration (~82mM NaCl) and a low dissolution of <10% total Ag in NaCl solutions up to 1M. Gum Arabic coated AgNPs were more strongly stabilized, with ~7-30% size increase up to 77mM NaCl, but only when the silver ion content initially present in solution was low (<10% total Ag). The ALG and GA coated AgNPs showed a strongly enhanced stability in natural fjord waters (ca. 5h required to reduce the area of the surface plasmon resonance band (SPRB) by two fold) compared with NaCl at an equivalent ionic strength (1-2min period for a two fold SPRB reduction). This is ascribed to a stabilizing effect from dissolved organic matter present in natural fjord waters. Interestingly, for AgNP-GA solutions with 40% of total silver present as unreacted silver ions in the NP stock solution, fast aggregation kinetics were observed in NaCl solutions (SPRB area was reduced by ca. 50% within 40-150min), with even more rapid removal in fjord waters, attributed to the high amount of silver-chloride charged species, that interact with the NP coating and/or organic matter and reduce the NPs stabilization. PMID:26363390

  8. Climatology of the stratospheric BrO vertical distribution by balloon-borne UV-visible spectrometry

    NASA Astrophysics Data System (ADS)

    Pundt, I.; Pommereau, J.-P.; Chipperfield, M. P.; van Roozendael, M.; Goutail, F.

    2002-12-01

    A balloon-borne UV-visible spectrometer, the SAOZ-BrO, has been designed for the measurement of BrO on small and relatively low-cost balloons. It allows the retrieval of the vertical BrO profile with a resolution of 1 km, a precision of 0.5-2 pptv (below 25 km), and a +5/-10% accuracy during the daytime balloon ascent. Fifteen successful flights have been carried out since 1997. Significant BrO amounts were observed at all latitudes and seasons, with a peak concentration altitude varying from 15 km in the winter vortex to 22 km in the tropics. The mixing ratio increases steadily from the tropopause to 25-30 km, depending on the latitude, above which it remains constant up to 30 km. The latitudinal and seasonal changes (maximum at high latitude and in the winter) are largely controlled by the vertical transport of total inorganic bromine and to a smaller extent by photochemistry. Photochemical changes are primarily related to NO2 abundances. On a constant potential temperature surface, the BrO mixing ratio is the largest in Polar Regions in the winter, where NO2 is nearly absent. In contrast, BrO is the smallest during the polar day and in the summer at midlatitude. The presence of activated chlorine in the cold vortex has little impact on BrO abundances. Finally, significant amounts were observed in the upper troposphere: (1) in the summer at midlatitude where it was the result of a stratosphere-troposphere exchange (STE) event advecting bromine from the stratosphere and (2) at the tropics where its presence is likely due to the conversion of organic bromine at lower altitude.

  9. Laser Remote Measurements of atmospheric pollutants (Las-R-Map): UV-Visible Laser system description and data processing

    NASA Astrophysics Data System (ADS)

    Sivakumar, V.; Wyk, H. V.

    Laser radar more popularly known as LIDAR LIght Detection And Ranging is becoming one of the most powerful techniques for active remote sensing of the earth s atmosphere Around the globe several new lidar systems have been developed based on the scientific interest Particularly the DIfferential Absorption Lidar DIAL technique is only one which can provide the better accuracy of measuring atmospheric pollutants Using modern advanced techniques and instrumentation a mobile DIAL system called laser remote measurements of atmospheric pollutants hear after referred as Las-R-Map is designed at National Laser Centre NLC --Pretoria 25 r 45 prime S 28 r 17 prime E Las-R-Map is basically used for measuring atmospheric pollutants applying the principle of absorption by constituents The system designed primarily to focus on the following pollutant measurements such as SO 2 CH 4 CO 2 NO 2 and O 3 In future the system could be used to measure few particulate matter between 2 5 mu m and 10 mu m Benzene Hg 1 3-butadiene H 2 S HF and Volatile Organic Compounds VOC Las-R-map comprises of two different laser sources Alexandrite and CO 2 optical receiver data acquisition and signal processor It uses alexandrite laser in the UV-Visible region from 200 nm to 800 nm and CO 2 laser in the Far-IR region from 9 2 mu m to 10 8 mu m Such two different laser sources make feasibility for studying the wide range of atmospheric pollutants The present paper is focused on technical details

  10. Initial dual-sweep streak camera measurements on the Duke storage ring OK-4 UV/visible FEL

    SciTech Connect

    Lumpkin, A.H.; Yang, B.X.; Litvinenko, V.; Burnham, B.; Park, S.; Wang, P.; Wu, Y.

    1997-08-01

    initial measurements at the Duke storage ring free electron laser (FEL) of both spontaneous emission radiation (SER) from the OK-4 and FEL radiation outcoupled from the oscillator cavity have been done with a dual-sweep streak camera. In the SER case, ANL`s Hamamatsu C5680 streak camera was used to characterize stored electron-beam bunch lengths versus rf gap voltage and single-bunch current. Electron-beam bunch lengths were observed in a range from 50 to 300 ps (FWHM). Particle beam energies of 270 and 500 MeV in the storage ring (SR) were used with the OK-4 to generate SER from 500 nm to less than 200 nm. Sensitivity to single-bunch, single-turn SER was shown down to {approximately}4 {mu}A beam current at {lambda} = 450 nm. by operating in the synchroscan mode and at bunch currents less than 1 mA, beam orbit length vs. the resonator round-trip time was investigated by detecting the relative arrival time of the second pass outcoupled from the resonator at {lambda} {approx} 200 nm. These measurements were used in support of first lasing in the UV-visible regime in November 1996. The dual-sweep streak mode was then used to monitor lasing intensity variations on the 1-ms and 50-ms time scales, to measure a lasing pulse length as short as {approximately}3 ps ({sigma}) at {lambda} = 388 nm at low beam current, and to track the orbit length detuning curve.

  11. Automated affinity capture-release of biotin-containing conjugates using a lab-on-valve apparatus coupled to UV/visible and electrospray ionization mass spectrometry.

    PubMed

    Ogata, Yuko; Scampavia, Louis; Růzicka, Jaromír; Scott, C Ronald; Gelb, Michael H; Turecek, Frantisek

    2002-09-15

    We report a new method for automated affinity capture and release of biotin-containing conjugates on immobilized streptavidin using a lab-on-valve (LOV) bead injection apparatus. The apparatus is also coupled to UV/visible and electrospray ionization mass spectrometry (ESI-MS) for monitoring the captured and released biotin-containing conjugates. Dissociation rate constants for release from streptavidin of two chromophore-tagged biotin conjugates were measured by UV/visible spectrometry and the dissociation was simultaneously monitored by ESI-MS. The LOV-ESI-MS instrument was also used for repetitive assays of lysosomal beta-galactosidase in human cell homogenates. Fast analysis in 4.5 min/full cycle and robust operation in 60 repetitive analyses are demonstrated that are promising for transfer of the LOV-ESI-MS technology into clinical practice. PMID:12349973

  12. UV-visible and Raman investigations of matrix isolated adducts between metal vapors of chromium and benzene: selective photo-irradiations effects

    NASA Astrophysics Data System (ADS)

    Dalibart, M.; Derouault, J.

    1989-03-01

    The UV-visible absorption and the Raman spectra of chromium vapors trapped either in Ar-benzene mixtures or in neat benzene have been investigated. The data give evidence for the formation of the well-known dibenzene chromium sandwich complex but show also the formation of benzene complexes with the dimer Cr2 and with the cluster Cr3 photo-irradiations effects have been studied.

  13. Quantitative Analysis by Isotopic Dilution Using Mass Spectroscopy: The Determination of Caffeine by GC-MS.

    ERIC Educational Resources Information Center

    Hill, Devon W.; And Others

    1988-01-01

    Describes a laboratory technique for quantitative analysis of caffeine by an isotopic dilution method for coupled gas chromatography-mass spectroscopy. Discusses caffeine analysis and experimental methodology. Lists sample caffeine concentrations found in common products. (MVL)

  14. Quantitative Determination of DNA-Ligand Binding Using Fluorescence Spectroscopy

    ERIC Educational Resources Information Center

    Healy, Eamonn F.

    2007-01-01

    The effective use of fluorescence spectroscopy for determining the binding of the intercalcating agent crhidium bromide to DNA is being described. The analysis used simple measurement techniques and hence can be easily adopted by the students for a better understanding.

  15. ZnO(N)-Spiro-MeOTAD hybrid photodiode: an efficient self-powered fast-response UV (visible) photosensor

    NASA Astrophysics Data System (ADS)

    Game, Onkar; Singh, Upendra; Kumari, Tanya; Banpurkar, Arun; Ogale, Satishchandra

    2013-12-01

    Organic-inorganic hybrid photo-detectors with a self-sufficient mode of operation represent a research area of great current interest. In most efficient photodetectors and optoelectronic devices compound semiconductors containing toxic elements such as Cd, As, Te, S, Se etc. are used and these are also expensive. Hence there is also a rapidly growing interest in replacing these with environmentally friendly and earth-abundant materials. Herein, we report a facile solution-processed fabrication of a self-powered organic-inorganic hybrid photodetector using n-type oriented ZnO nanorods and p-type Spiro-MeOTAD semiconductor. ZnO is eco-friendly and earth-abundant, and Spiro-MeOTAD is non-hazardous. We show that the latter has far less toxicity than the toxic elements stated above. This visible blind UV photodetector shows high sensitivity (102) and a UV/visible rejection ratio of 300. It also exhibits fast response times of τrise ~ 200 μs and τfall ~ 950 μs. Importantly, with a small modification of nitrogen incorporation in ZnO one can also realize a highly-sensitive self-powered visible light photodetector with at least 1000% (or higher) improvements in quality factors (photocurrent/sensitivity/response time) as compared to previously reported organic-inorganic hybrid photo-detectors based on metal-chalcogenides (CdS-PANI or CuInSe2-P3HT). Interestingly, the broadband sensitivity of such N:ZnO-Spiro-MeOTAD photodiode enables sensing of low intensity (~28 μW cm-2) ambient white light with a high photocurrent density of 120 nA cm-2 making it an efficient ambient white light detector.Organic-inorganic hybrid photo-detectors with a self-sufficient mode of operation represent a research area of great current interest. In most efficient photodetectors and optoelectronic devices compound semiconductors containing toxic elements such as Cd, As, Te, S, Se etc. are used and these are also expensive. Hence there is also a rapidly growing interest in replacing these with environmentally friendly and earth-abundant materials. Herein, we report a facile solution-processed fabrication of a self-powered organic-inorganic hybrid photodetector using n-type oriented ZnO nanorods and p-type Spiro-MeOTAD semiconductor. ZnO is eco-friendly and earth-abundant, and Spiro-MeOTAD is non-hazardous. We show that the latter has far less toxicity than the toxic elements stated above. This visible blind UV photodetector shows high sensitivity (102) and a UV/visible rejection ratio of 300. It also exhibits fast response times of τrise ~ 200 μs and τfall ~ 950 μs. Importantly, with a small modification of nitrogen incorporation in ZnO one can also realize a highly-sensitive self-powered visible light photodetector with at least 1000% (or higher) improvements in quality factors (photocurrent/sensitivity/response time) as compared to previously reported organic-inorganic hybrid photo-detectors based on metal-chalcogenides (CdS-PANI or CuInSe2-P3HT). Interestingly, the broadband sensitivity of such N:ZnO-Spiro-MeOTAD photodiode enables sensing of low intensity (~28 μW cm-2) ambient white light with a high photocurrent density of 120 nA cm-2 making it an efficient ambient white light detector. Electronic supplementary information (ESI) available: SI-1: response time measurements of self powered hybrid ZnO-SPD under nanosecond pulsed UV laser, SI-2: Raman analysis of N:ZnO and ZnO SI-3: cytotoxicity study on Spiro-MeOTAD SI-4: electrochemical Mott-Schottky plots of ZnO and N:ZnO. See DOI: 10.1039/c3nr04727j

  16. Quantitative Measurement of Trans-Fats by Infrared Spectroscopy

    ERIC Educational Resources Information Center

    Walker, Edward B.; Davies, Don R.; Campbell, Mike

    2007-01-01

    Trans-fat is a general term, which is mainly used to describe the various trans geometric isomers present in unsaturated fatty acids. Various techniques are now used for a quantitative measurement of the amount of trans-fats present in foods and cooking oil.

  17. [Quantitative Detection of Chinese Cabbage Clubroot Based on FTIR Spectroscopy].

    PubMed

    Wang, Wei-ping; Chai, A-li; Shi, Yan-xia; Xie, Xue-wen; Li, Bao-ju

    2015-05-01

    Clubroot, caused by Plasmodiophora brassicae, is considered the most devastating soilborne disease in Brassica crops. It has emerged as a serious disease threatening the cruciferous crop production industry in China. Nowadays, the detection techniques for P. brassicae are laborious, time-consuming and low sensitivity. Rapid and effective detection methods are needed. The objective of this study is to develop a Fourier transform infrared spectrometer (FTIR) technique for detection of P. brassicae effectively and accurately. FTIR and Real-time PCR techniques were applied in quantitative detection of P. brassicae. Chinese cabbages were inoculated with P. brassicae. By analyzing the FTIR spectra of P. brassicae, infected clubroots and healthy roots, three specific bands 1 105, 1 145 and 1 228 cm-1 were selected. According to the correlation between the peak areas at these sensitive bands and Real-time PCR Ct value, quantitative evaluation model of P. brassicae was established based on FTIR y=34. 17 +12. 24x - 9. 81x2 - 6. 05x3, r=0. 98 (p<0. 05). To validate accuracy of the model, 10 clubroot samples were selected randomly from field, and detected by FTIR spectrum model, the results showed that the average error is 1. 60%. This demonstrated that the FTIR technology is an available one for the quantitative detection of P. brassicae in clubroot, and it provides a new method for quantitative and quickly detection of Chinese cabbage clubroot. PMID:26415436

  18. Quantitatively Resolving Multivalent Interactions on Macroscopic Scale Using Force Spectroscopy

    PubMed Central

    Hu, Qiongzheng; Yang, Haopeng; Wang, Yuhong; Xu, Shoujun

    2016-01-01

    Multivalent interactions remain difficult to be characterized and consequently controlled, particularly on a macroscopic scale. Using force-induced remnant magnetization spectroscopy (FIRMS), we have resolved the single-, double-, and triple- biotin—streptavidin interactions, multivalent DNA interactions and CXCL12-CXCR4 interactions, on millimetre-scale surfaces. Our results establish FIRMS as a viable method for systematic resolution and controlled formation of multivalent interactions. PMID:26864087

  19. Infrared and UV visible absorption spectra of hexafluoroacetylacetone in a low-temperature argon matrix. I. Structure of a non-chelated enol-type isomer

    NASA Astrophysics Data System (ADS)

    Nagashima, Naoko; Kudoh, Satoshi; Nakata, Munetaka

    2003-06-01

    Photoisomerization of hexafluoroacetylacetone was investigated by a low-temperature matrix-isolation technique with an aid of the density functional theory (DFT) calculation. A less stable isomer produced by UV irradiation ( ?>260 nm) from the most stable enol was identified by its IR and UV-visible absorption spectra. This isomer was found to be non-chelated enol with cis, trans, and trans conformations around the CO-CH, CH?C, and C-OH bonds, respectively, by a comparison with the spectral patterns of seven possible isomers with non-chelated enols derived from DFT simulations.

  20. 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.

  1. Quantitative infrared spectroscopy of minor constituents of the Earth's atmosphere

    NASA Technical Reports Server (NTRS)

    Chackerian, C., Jr.; Giver, L. P.; Goorvitch, D.; Spencer, M.; Valero, F. P. J.

    1990-01-01

    We obtain quantitative laboratory spectroscopic measurements of molecular constituents which are of importance in understanding the health of the Earth's atmosphere, and, in particular, emphasize those species which are important for understanding stratospheric kinetics or are used for long term monitoring of the stratosphere. Our measurements provide: (1) line and band intensity values which are needed to establish limits of detectability for as yet unobserved species and to quantify the abundance of those species which are observed; (2) line-positions, -half widths and pressure induced shifts are all needed for remote sensing techniques, and (3) data on the above basic molecular parameters at temperatures and pressures appropriate for the real atmosphere.

  2. Machine learning methods for quantitative analysis of Raman spectroscopy data

    NASA Astrophysics Data System (ADS)

    Madden, Michael G.; Ryder, Alan G.

    2003-03-01

    The automated identification and quantification of illicit materials using Raman spectroscopy is of significant importance for law enforcement agencies. This paper explores the use of Machine Learning (ML) methods in comparison with standard statistical regression techniques for developing automated identification methods. In this work, the ML task is broken into two sub-tasks, data reduction and prediction. In well-conditioned data, the number of samples should be much larger than the number of attributes per sample, to limit the degrees of freedom in predictive models. In this spectroscopy data, the opposite is normally true. Predictive models based on such data have a high number of degrees of freedom, which increases the risk of models over-fitting to the sample data and having poor predictive power. In the work described here, an approach to data reduction based on Genetic Algorithms is described. For the prediction sub-task, the objective is to estimate the concentration of a component in a mixture, based on its Raman spectrum and the known concentrations of previously seen mixtures. Here, Neural Networks and k-Nearest Neighbours are used for prediction. Preliminary results are presented for the problem of estimating the concentration of cocaine in solid mixtures, and compared with previously published results in which statistical analysis of the same dataset was performed. Finally, this paper demonstrates how more accurate results may be achieved by using an ensemble of prediction techniques.

  3. Quantitative monitoring of yeast fermentation using Raman spectroscopy.

    PubMed

    Iversen, Jens A; Berg, Rolf W; Ahring, Birgitte K

    2014-08-01

    Compared to traditional IR methods, Raman spectroscopy has the advantage of only minimal interference from water when measuring aqueous samples, which makes this method potentially useful for in situ monitoring of important industrial bioprocesses. This study demonstrates real-time monitoring of a Saccharomyces cerevisiae fermentation process using a Raman spectroscopy instrument equipped with a robust sapphire ball probe. A method was developed to correct the Raman signal for the attenuation caused by light scattering cell particulate, hence enabling quantification of reaction components and possibly measurement of yeast cell concentrations. Extinction of Raman intensities to more than 50 % during fermentation was normalized with approximated extinction expressions using Raman signal of water around 1,627 cm(-1) as internal standard to correct for the effect of scattering. Complicated standard multi-variant chemometric techniques, such as PLS, were avoided in the quantification model, as an attempt to keep the monitoring method as simple as possible and still get satisfactory estimations. Instead, estimations were made with a two-step approach, where initial scattering correction of attenuated signals was followed by linear regression. In situ quantification measurements of the fermentation resulted in root mean square errors of prediction (RMSEP) of 2.357, 1.611, and 0.633 g/L for glucose, ethanol, and yeast concentrations, respectively. PMID:24996999

  4. Piezo-phototronic Effect Enhanced UV/Visible Photodetector Based on Fully Wide Band Gap Type-II ZnO/ZnS Core/Shell Nanowire Array.

    PubMed

    Rai, Satish C; Wang, Kai; Ding, Yong; Marmon, Jason K; Bhatt, Manish; Zhang, Yong; Zhou, Weilie; Wang, Zhong Lin

    2015-06-23

    A high-performance broad band UV/visible photodetector has been successfully fabricated on a fully wide bandgap ZnO/ZnS type-II heterojunction core/shell nanowire array. The device can detect photons with energies significantly smaller (2.2 eV) than the band gap of ZnO (3.2 eV) and ZnS (3.7 eV), which is mainly attributed to spatially indirect type-II transition facilitated by the abrupt interface between the ZnO core and ZnS shell. The performance of the device was further enhanced through the piezo-phototronic effect induced lowering of the barrier height to allow charge carrier transport across the ZnO/ZnS interface, resulting in three orders of relative responsivity change measured at three different excitation wavelengths (385, 465, and 520 nm). This work demonstrates a prototype UV/visible photodetector based on the truly wide band gap semiconducting 3D core/shell nanowire array with enhanced performance through the piezo-phototronic effect. PMID:26039323

  5. Structural elucidation and estimation of the acute toxicity of the major UV-visible photoproduct of fludioxonil - detection in both skin and flesh samples of grape.

    PubMed

    Lassalle, Yannick; Nicol, dith; Genty, Christophe; Bourcier, Sophie; Bouchonnet, Stphane

    2015-06-01

    Ultraviolet (UV)-visible irradiation of fludioxonil was investigated with two photoreactors using either a mercury or xenon vapor lamp. In both cases, it led to the formation of only one photoproduct in significant amount: 2-(2,2-difluorobenzo[d][1,3]dioxol-4-yl)-2-(nitrosomethylene)-4-oxobutanenitrile, which has been characterized using Liquid Chromatography - High Resolution - Tandem Mass Spectrometry (LC-HR-MS/MS) coupling. A photolysis pathway has been proposed to rationalize its formation in degassed water. In vitro bioassays on Vibrio fischeri bacteria showed that UV-vis irradiation of an aqueous solution of fludioxonil significantly increases its toxicity. Because no other by-product was detected in significant amount, the photoproduct mentioned above may be considered mainly responsible for this increase in toxicity. Grape berries treated with a 50?ppm aqueous solution of fludioxonil were submitted to UV-visible irradiation under laboratory conditions. The fungicide and photoproduct were detected in both skin and flesh of berries, even after they have been rinsed with water. The ability of the photoproduct to pass through the fruit skin is comparable with that of fludioxonil. These results are of concern for consumers because they mean that water tap rinsing does not lead to efficient removing of both compounds. Copyright 2015 John Wiley & Sons, Ltd. PMID:26169141

  6. Quantitative multiplex CARS spectroscopy in congested spectral regions

    NASA Astrophysics Data System (ADS)

    Mller, Michiel; Rinia, Hilde A.; Bonn, Mischa; Vartiainen, Erik M.; Lisker, Melanie; van Bel, Aart

    2007-02-01

    A novel procedure is developed to describe and reproduce experimental coherent anti-Stokes Raman scattering (CARS) data, with particular emphasis on highly congested spectral regions. The approach - exemplified here with high-quality multiplex CARS data - makes use the maximum entropy method for phase retrieval. The retrieved imaginary part of the nonlinear susceptibility is shown to be equal to the spontaneous Raman spectrum. The phase retrieval procedure does not influence the noise contained in the spectra. The conversion of CARS to Raman data permits a quantitative interpretation of CARS spectra. This novel approach is demonstrated for highly congested multiplex CARS spectra of sucrose, fructose and glucose. This novel procedures enables extraction of vibrational information from multiplex CARS data without the use of a priori information of the sample.

  7. Quantitative Sum-Frequency Generation Vibrational Spectroscopy of Molecular Surfaces and Interfaces: Lineshape, Polarization and Orientation

    SciTech Connect

    Wang, Hongfei; Velarde, Luis; Gan, Wei; Fu, Li

    2015-04-01

    Sum-frequency generation vibrational spectroscopy (SFG) can provide detailed information and understanding of molecular vibrational spectroscopy, orientational and conformational structure, and interactions of molecular surfaces and interfaces, through quantitative measurement and analysis. In this review, we present the current status and discuss the main developments on the measurement of intrinsic SFG spectral lineshape, formulations for polarization measurement and orientation analysis of the SFG-VS spectra. The main focus is to present a coherent formulation and discuss the main concepts or issues that can help to make SFG-VS a quantitative analytical and research tool in revealing the chemistry and physics of complex molecular surface and interface.

  8. Model for quantitative tip-enhanced spectroscopy and the extraction of nanoscale-resolved optical constants

    NASA Astrophysics Data System (ADS)

    McLeod, Alexander S.; Kelly, P.; Goldflam, M. D.; Gainsforth, Z.; Westphal, A. J.; Dominguez, Gerardo; Thiemens, Mark H.; Fogler, Michael M.; Basov, D. N.

    2014-08-01

    Near-field infrared spectroscopy by elastic scattering of light from a probe tip resolves optical contrasts in materials at dramatically subwavelength scales across a broad energy range, with the demonstrated capacity for chemical identification at the nanoscale. However, current models of probe-sample near-field interactions still cannot provide a sufficiently quantitatively interpretation of measured near-field contrasts, especially in the case of materials supporting strong surface phonons. We present a model of near-field spectroscopy derived from basic principles and verified by finite-element simulations, demonstrating superb predictive agreement both with tunable quantum cascade laser near-field spectroscopy of SiO2 thin films and with newly presented nanoscale Fourier transform infrared (nanoFTIR) spectroscopy of crystalline SiC. We discuss the role of probe geometry, field retardation, and surface mode dispersion in shaping the measured near-field response. This treatment enables a route to quantitatively determine nanoresolved optical constants, as we demonstrate by inverting newly presented nanoFTIR spectra of an SiO2 thin film into the frequency dependent dielectric function of its mid-infrared optical phonon. Our formalism further enables tip-enhanced spectroscopy as a potent diagnostic tool for quantitative nanoscale spectroscopy.

  9. Quantitative Analysis of Panax ginseng by FT-NIR Spectroscopy

    PubMed Central

    Xu, Xin-fang; Nie, Li-xing; Pan, Li-li; Hao, Bian; Yuan, Shao-xiong; Lin, Rui-chao; Bu, Hai-bo; Wang, Dan; Dong, Ling; Li, Xiang-ri

    2014-01-01

    Near-infrared spectroscopy (NIRS), a rapid and efficient tool, was used to determine the total amount of nine ginsenosides in Panax ginseng. In the study, the regression models were established using multivariate regression methods with the results from conventional chemical analytical methods as reference values. The multivariate regression methods, partial least squares regression (PLSR) and principal component regression (PCR), were discussed and the PLSR was more suitable. Multiplicative scatter correction (MSC), second derivative, and Savitzky-Golay smoothing were utilized together for the spectral preprocessing. When evaluating the final model, factors such as correlation coefficient (R2) and the root mean square error of prediction (RMSEP) were considered. The final optimal results of PLSR model showed that root mean square error of prediction (RMSEP) and correlation coefficients (R2) in the calibration set were 0.159 and 0.963, respectively. The results demonstrated that the NIRS as a new method can be applied to the quality control of Ginseng Radix et Rhizoma. PMID:24883224

  10. Intramyocardial oxygen transport by quantitative diffuse reflectance spectroscopy in calves

    NASA Astrophysics Data System (ADS)

    Lindbergh, Tobias; Larsson, Marcus; Szab, Zoltn; Casimir-Ahn, Henrik; Strmberg, Tomas

    2010-03-01

    Intramyocardial oxygen transport was assessed during open-chest surgery in calves by diffuse reflectance spectroscopy using a small intramuscular fiber-optic probe. The sum of hemo- and myoglobin tissue fraction and oxygen saturation, the tissue fraction and oxidation of cytochrome aa3, and the tissue fraction of methemoglobin were estimated using a calibrated empirical light transport model. Increasing the oxygen content in the inhaled gas, 21%-50%-100%, in five calves (group A) gave an increasing oxygen saturation of 19+/-4%, 24+/-5%, and 28+/-8% (p<0.001, ANOVA repeated measures design) and mean tissue fractions of 1.6% (cytochrome aa3) and 1.1% (hemo- and myoglobin). Cardiac arrest in two calves gave an oxygen saturation lower than 5%. In two calves (group B), a left ventricular assistive device (LVAD pump) was implanted. Oxygen saturation in group B animals increased with LVAD pump speed (p<0.001, ANOVA) and with oxygen content in inhaled gas (p<0.001, ANOVA). The cytochrome aa3 oxidation level was above 96% in both group A and group B calves, including the two cases involving cardiac arrest. In conclusion, the estimated tissue fractions and oxygenation/oxidation levels of the myocardial chromophores during respiratory and hemodynamic provocations were in agreement with previously presented results, demonstrating the potential of the method.

  11. Phosphorene: Synthesis, Scale-Up, and Quantitative Optical Spectroscopy.

    PubMed

    Woomer, Adam H; Farnsworth, Tyler W; Hu, Jun; Wells, Rebekah A; Donley, Carrie L; Warren, Scott C

    2015-09-22

    Phosphorene, a two-dimensional (2D) monolayer of black phosphorus, has attracted considerable theoretical interest, although the experimental realization of monolayer, bilayer, and few-layer flakes has been a significant challenge. Here, we systematically survey conditions for liquid exfoliation to achieve the first large-scale production of monolayer, bilayer, and few-layer phosphorus, with exfoliation demonstrated at the 10 g scale. We describe a rapid approach for quantifying the thickness of 2D phosphorus and show that monolayer and few-layer flakes produced by our approach are crystalline and unoxidized, while air exposure leads to rapid oxidation and the production of acid. With large quantities of 2D phosphorus now available, we perform the first quantitative measurements of the material's absorption edge-which is nearly identical to the material's band gap under our experimental conditions-as a function of flake thickness. Our interpretation of the absorbance spectrum relies on an analytical method introduced in this work, allowing the accurate determination of the absorption edge in polydisperse samples of quantum-confined semiconductors. Using this method, we found that the band gap of black phosphorus increased from 0.33 0.02 eV in bulk to 1.88 0.24 eV in bilayers, a range that is larger than that of any other 2D material. In addition, we quantified a higher-energy optical transition (VB-1 to CB), which changes from 2.0 eV in bulk to 3.23 eV in bilayers. This work describes several methods for producing and analyzing 2D phosphorus while also yielding a class of 2D materials with unprecedented optoelectronic properties. PMID:26256770

  12. Quantitative Analysis of Nail Polish Remover Using Nuclear Magnetic Resonance Spectroscopy Revisited

    ERIC Educational Resources Information Center

    Hoffmann, Markus M.; Caccamis, Joshua T.; Heitz, Mark P.; Schlecht, Kenneth D.

    2008-01-01

    Substantial modifications are presented for a previously described experiment using nuclear magnetic resonance (NMR) spectroscopy to quantitatively determine analytes in commercial nail polish remover. The revised experiment is intended for a second- or third-year laboratory course in analytical chemistry and can be conducted for larger laboratory

  13. Quantitative determination of deuterium in laser fusion targets by inverse raman spectroscopy

    SciTech Connect

    Daigneault, G.R.; Morris, M.D.; Schneggenburger, R.G.

    1983-09-01

    Quantitative measurements of deuterium partial pressures in laser fusion targets are made by inverse Raman spectroscopy. Attenuation of atmospheric nitrogen inverse Raman signals is used for standarization of the system. This technique allows calibration curves to be made with long path gas cells. The measurements are accurate to +- 20%.

  14. Quantitative Analysis of Nail Polish Remover Using Nuclear Magnetic Resonance Spectroscopy Revisited

    ERIC Educational Resources Information Center

    Hoffmann, Markus M.; Caccamis, Joshua T.; Heitz, Mark P.; Schlecht, Kenneth D.

    2008-01-01

    Substantial modifications are presented for a previously described experiment using nuclear magnetic resonance (NMR) spectroscopy to quantitatively determine analytes in commercial nail polish remover. The revised experiment is intended for a second- or third-year laboratory course in analytical chemistry and can be conducted for larger laboratory…

  15. Assessment of the stratospheric NO2 column using long-term ground-based UV-visible and satellite nadir observations

    NASA Astrophysics Data System (ADS)

    Pinardi, Gaia; Van Roozendael, Michel; Lambert, Jean-Christopher; Hendrick, Francois; Granville, Jos; Tack, Frederik; Goutail, Florence; Pommereau, Jean-Pierre; Pazmino, Andrea; Wittrock, Folkard; Richter, Andreas; Wagner, Thomas; Gu, Myojeong; Friess, Udo; Navarro, Monica; Puentedura, Olga

    2015-04-01

    Zenith-sky UV-visible instruments have been used to monitor stratospheric NO2 columns from pole to pole for more than 2 decades, as part of the Network for the Detection of Atmospheric Composition Change (NDACC). Long-term monitoring and fit-for-purpose data quality are essential commitments of the network. Recently, recommendations were made for a better harmonization of the retrieval of NO2 stratospheric vertical columns (Van Roozendael and Hendrick 2012, http://ndacc-uvvis-wg.aeronomie.be/tools/NDACC_UVVIS-WG_NO2settings_v4.pdf). Those include, in addition to the use of harmonized SCD settings, a common approach to the air-mass factor (AMF) calculation, based on pre-calculated look-up tables of climatological AMFs resolved in latitude, time, wavelength, surface albedo, solar zenith angle and station altitude. The impact of the NDACC recommendations on the quality of the zenith-sky UV-visible stratospheric NO2 columns is first illustrated based on 10 SAOZ (Systme d'Analyse par Observations Znithales) instruments deployed from the Arctic to the Antarctic. The long-term time-series of SAOZ and other ground-based NDACC zenith-sky measurements are then used in synergy with data from an ensemble of satellite UV-vis nadir sensors (GOME-2, SCIAMACHY and OMI), for characterising the stratospheric NO2 columns on the global scale. Appropriate photochemical state matching is applied whenever necessary to combine/compare the different data sets. Results are interpreted in terms of ground-based network data homogeneity, and accuracy, consistency and long-term stability of space-borne stratospheric NO2 columns. The consistency with previously published studies including stratospheric NO2 column measurements from limb sensors such as MIPAS and SCIAMACHY is also discussed. These quality-assessed ground-based and satellite data sets offer new perspectives for the analysis of the variability and trends of stratospheric NO2 at the global scale.

  16. Quantitative reflectance spectroscopy of buddingtonite from the Cuprite mining district, Nevada

    SciTech Connect

    Felzer, B.; Hauff, P.; Goetz, A.F.H.

    1994-02-01

    Buddingtonite, an ammonium-bearing feldspar diagnostic of volcanic-hosted alteration, can be identified and, in some cases, quantitatively measured using short-wave infrared (SWIR) reflectance spectroscopy. In this study over 200 samples from Cuprite, Nevada, were evaluated by X ray diffraction, chemical analysis, scanning electron microscopy, and SWIR reflectance spectroscopy with the objective of developing a quantitative remote-sensing technique for rapid determination of the amount of ammonium or buddingtonite present, and its distribution across the site. Based upon the Hapke theory of radiative transfer from particulate surfaces, spectra from quantitative, physical mixtures were compared with computed mixture spectra. We hypothesized that the concentration of ammonium in each sample is related to the size and shape of the ammonium absorption bands and tested this hypothesis for samples of relatively pure buddingtonite. We found that the band depth of the 2.12-micron NH4 feature is linearly related to the NH4 concentration for the Cuprite buddingtonite, and that the relationship is approximately exponential for a larger range of NH4 concentrations. Associated minerals such as smectite and jarosite suppress the depth of the 2.12-micron NH4 absorption band. Quantitative reflectance spectroscopy is possible when the effects of these associated minerals are also considered.

  17. Quantitation of membrane receptor distributions by image correlation spectroscopy: concept and application.

    PubMed Central

    Petersen, N O; Hddelius, P L; Wiseman, P W; Seger, O; Magnusson, K E

    1993-01-01

    Measurement of receptor distributions on cell surfaces is one important aspect of understanding the mechanism whereby receptors function. In recent years, scanning fluorescence correlation spectroscopy has emerged as an excellent tool for making quantitative measurements of cluster sizes and densities. However, the measurements are slow and usually require fixed preparations. Moreover, while the precision is good, the accuracy is limited by the relatively small amount of information in each measurement, such that many are required. Here we present a novel extension of the scanning correlation spectroscopy that solves a number of the present problems. The new technique, which we call image correlation spectroscopy, is based on quantitative analysis of confocal scanning laser microscopy images. Since these can be generated in a matter of a second or so, the measurements become more rapid. The image is collected over a large cell area so that more sampling is done, improving the accuracy. The sacrifice is a lower resolution in the sampling, which leads to a lower precision. This compromise of precision in favor of speed and accuracy still provides an enormous advantage for image correlation spectroscopy over scanning correlation spectroscopy. The present work demonstrates the underlying theory, showing how the principles can be applied to measurements on standard fluorescent beads and changes in distribution of receptors for platelet-derived growth factor on human foreskin fibroblasts. Images FIGURE 1 FIGURE 2 FIGURE 4 FIGURE 6 FIGURE 7 PMID:8241393

  18. Application of image processing for terahertz time domain spectroscopy imaging quantitative detection

    NASA Astrophysics Data System (ADS)

    Li, Li-juan; Wang, Sheng; Ren, Jiao-jiao; Zhou, Ming-xing; Zhao, Duo

    2015-03-01

    According to nondestructive testing principle for the terahertz time domain spectroscopy Imaging, using digital image processing techniques, through Terahertz time-domain spectroscopy system collected images and two-dimensional datas and using a range of processing methods, including selecting regions of interest, contrast enhancement, edge detection, and defects being detected. In the paper, Matlab programming is been use to defect recognition of Terahertz, by figuring out the pixels to determine defects defect area and border length, roundness, diameter size. Through the experiment of the qualitative analysis and quantitative calculation of Matlab image processing, this method of detection of defects of geometric dimension of the sample to get a better result.

  19. Electrical and optical spectroscopy for quantitative screening of hepatic steatosis in donor livers

    NASA Astrophysics Data System (ADS)

    McLaughlin, B. L.; Wells, A. C.; Virtue, S.; Vidal-Puig, A.; Wilkinson, T. D.; Watson, C. J. E.; Robertson, P. A.

    2010-11-01

    Macro-steatosis in deceased donor livers is increasingly prevalent and is associated with poor or non-function of the liver upon reperfusion. Current assessment of the extent of steatosis depends upon the macroscopic assessment of the liver by the surgeon and histological examination, if available. In this paper we demonstrate electrical and optical spectroscopy techniques which quantitatively characterize fatty infiltration in liver tissue. Optical spectroscopy showed a correlation coefficient of 0.85 in humans when referenced to clinical hematoxylin and eosin (H&E) sections in 20 human samples. With further development, an optical probe may provide a comprehensive measure of steatosis across the liver at the time of procurement.

  20. Quantitative analysis of the mixtures of illicit drugs using terahertz time-domain spectroscopy

    NASA Astrophysics Data System (ADS)

    Jiang, Dejun; Zhao, Shusen; Shen, Jingling

    2008-03-01

    A method was proposed to quantitatively inspect the mixtures of illicit drugs with terahertz time-domain spectroscopy technique. The mass percentages of all components in a mixture can be obtained by linear regression analysis, on the assumption that all components in the mixture and their absorption features be known. For illicit drugs were scarce and expensive, firstly we used common chemicals, Benzophenone, Anthraquinone, Pyridoxine hydrochloride and L-Ascorbic acid in the experiment. Then illicit drugs and a common adulterant, methamphetamine and flour, were selected for our experiment. Experimental results were in significant agreement with actual content, which suggested that it could be an effective method for quantitative identification of illicit drugs.

  1. The spectroscopy of Venus

    NASA Technical Reports Server (NTRS)

    Beer, R.

    1982-01-01

    Problems in the spectroscopy of the planet are discussed. Two major problems are focused on: the almost total domination of the spectrum by CO2 (including almost every conceivable isotropic combination) makes the search for other species difficult; and the knowledge that no wavelengths short of the the microwave penetrate through the Venus cloud decks, which means that UV, visible, and IR remote sensing can investigate only the middle and upper atmosphere. The problem of intense multiple scattering is also considered.

  2. Fourier transform infrared spectroscopy quantitative analysis of SF6 partial discharge decomposition components

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaoxing; Liu, Heng; Ren, Jiangbo; Li, Jian; Li, Xin

    2015-02-01

    Gas-insulated switchgear (GIS) internal SF6 gas produces specific decomposition components under partial discharge (PD). By detecting these characteristic decomposition components, such information as the type and level of GIS internal insulation deterioration can be obtained effectively, and the status of GIS internal insulation can be evaluated. SF6 was selected as the background gas for Fourier transform infrared spectroscopy (FTIR) detection in this study. SOF2, SO2F2, SO2, and CO were selected as the characteristic decomposition components for system analysis. The standard infrared absorption spectroscopy of the four characteristic components was measured, the optimal absorption peaks were recorded and the corresponding absorption coefficient was calculated. Quantitative detection experiments on the four characteristic components were conducted. The volume fraction variation trend of four characteristic components at different PD time were analyzed. And under five different PD quantity, the quantitative relationships among gas production rate, PD time, and PD quantity were studied.

  3. Fourier transform infrared spectroscopy quantitative analysis of SF6 partial discharge decomposition components.

    PubMed

    Zhang, Xiaoxing; Liu, Heng; Ren, Jiangbo; Li, Jian; Li, Xin

    2015-02-01

    Gas-insulated switchgear (GIS) internal SF6 gas produces specific decomposition components under partial discharge (PD). By detecting these characteristic decomposition components, such information as the type and level of GIS internal insulation deterioration can be obtained effectively, and the status of GIS internal insulation can be evaluated. SF6 was selected as the background gas for Fourier transform infrared spectroscopy (FTIR) detection in this study. SOF2, SO2F2, SO2, and CO were selected as the characteristic decomposition components for system analysis. The standard infrared absorption spectroscopy of the four characteristic components was measured, the optimal absorption peaks were recorded and the corresponding absorption coefficient was calculated. Quantitative detection experiments on the four characteristic components were conducted. The volume fraction variation trend of four characteristic components at different PD time were analyzed. And under five different PD quantity, the quantitative relationships among gas production rate, PD time, and PD quantity were studied. PMID:25459612

  4. Quantitation of vitamin B 12 by first-derivative absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Kar?ilayan, Huriye

    1996-08-01

    Quantitation of vitamin B 12 by first-derivative absorption spectroscopy is described. Peak-to-peak (355 nm to 370 nm) amplitudes were measured from the first derivative spectra. The method permits rapid determination of vitamin B 12, and increases the detection limit while decreasing interference by impurities. The effects of the majority of other absorbing macromolecules which may also be present in biological samples are eliminated or very considerably minimized by this method.

  5. Quantitative analysis of essential oils of Thymus daenensis using laser-induced fluorescence and Raman spectroscopy.

    PubMed

    Khoshroo, H; Khadem, H; Bahreini, M; Tavassoli, S H; Hadian, J

    2015-11-10

    Laser-induced fluorescence and Raman spectroscopy are used for the investigation of different genotypes of Thymus daenensis native to the Ilam province of Iran. Different genotypes of T. daenensis essential oils, labeled T1 through T7, possess slight differences with regard to the composition of the thymol. The gas chromatography-mass spectrometry (GC-MS) method is performed to determine the concentration of each constituent as a reference method. The Raman spectra of different concentrations of pure thymol dissolved in hexane as standard samples are obtained via a laboratory prototype Raman spectroscopy setup for the calculation of the calibration curve. The regression coefficient and limit of detection are calculated. The possibility of the differentiation of different genotypes of T. daenensis is also examined by laser-induced fluorescence spectroscopy, although we do not know the exact amounts of their components. All the fluorescence spectral information is used jointly by cluster analysis to differentiate between 7 genotypes. Our results demonstrate the acceptable precision of Raman spectroscopy with GC-MS and corroborate the capacity of Raman spectroscopy in applications in the quantitative analysis field. Furthermore, the cluster analysis results show that laser-induced fluorescence spectroscopy is an acceptable technique for the rapid classification of different genotypes of T. daenensis without having any previous information of their exact amount of constituents. So, the ability to rapidly and nondestructively differentiate between genotypes makes it possible to efficiently select high-quality herbs from many samples. PMID:26560783

  6. Enhanced UV-visible response of bismuth subcarbonate nanowires for degradation of xanthate and photocatalytic reaction mechanism.

    PubMed

    Cui, Kuixin; He, Yuehui; Jin, Shengming

    2016-04-01

    (BiO)2CO3 nanowires were prepared by simple hydrothermal treatment of commercial Bi2O3 powders and characterized by X-ray diffractometry, scanning electron microscopy, transmission electron microscopy (TEM), high-resolution TEM, and X-ray photoelectron spectroscopy (XPS). The photocatalytic activity of (BiO)2CO3 nanowires was studied through degradation of sodium isopropyl xanthate. Photocatalytic experimental results indicated that the as-prepared (BiO)2CO3 nanowires show high photocatalytic efficiency. Photocatalytic activity increased after two cycles. Time-dependent UV-vis spectra demonstrated that the final degradation products included isopropyl alcohol and carbon disulfide. UV-vis diffuse reflection spectra showed that the band gap of the as-prepared (BiO)2CO3 nanowires and recycled (BiO)2CO3 nanowires were 2.75 eV and 1.15 eV, respectively. XPS results indicated that formation of Bi2S3@(BiO)2CO3 core-shell nanowires occurred after recycled photodegradation of isopropyl xanthate owing to existence of two types of Bi configurations in the recycled (BiO)2CO3 nanowires. A probable degradation mechanism of isopropyl xanthate was also proposed. PMID:26866962

  7. Quantitative Detection of Pharmaceuticals Using a Combination of Paper Microfluidics and Wavelength Modulated Raman Spectroscopy

    PubMed Central

    Craig, Derek; Mazilu, Michael; Dholakia, Kishan

    2015-01-01

    Raman spectroscopy has proven to be an indispensable technique for the identification of various types of analytes due to the fingerprint vibration spectrum obtained. Paper microfluidics has also emerged as a low cost, easy to fabricate and portable approach for point of care testing. However, due to inherent background fluorescence, combining Raman spectroscopy with paper microfluidics is to date an unmet challenge in the absence of using surface enhanced mechanisms. We describe the first use of wavelength modulated Raman spectroscopy (WMRS) for analysis on a paper microfluidics platform. This study demonstrates the ability to suppress the background fluorescence of the paper using WMRS and the subsequent implementation of this technique for pharmaceutical analysis. The results of this study demonstrate that it is possible to discriminate between both paracetamol and ibuprofen, whilst, also being able to detect the presence of each analyte quantitatively at nanomolar concentrations. PMID:25938464

  8. Applications of quantitative 1H- and 13C-NMR spectroscopy in drug analysis.

    PubMed

    Pieters, L A; Vlietinck, A J

    1989-01-01

    The usefulness of 1H and 13C Fourier transform (FT) nuclear magnetic resonance spectroscopy (1H- and 13C-NMR) as quantitative methods stems from the potential direct relationship between the area under an NMR peak and the number of the particular type of nuclei that give rise to the signal, though it is necessary, especially for quantitative 13C-NMR, to take some precautions. The experimental limitations that have to be overcome in order to obtain quantitative 13C-NMR spectra are associated with the relaxation time, the nuclear Overhauser effect (NOE), and the NMR instrument itself (filter characteristics, power level of the exciting pulse, dynamic range, digital resolution). Practical problems aside, 13C-NMR has a greater potential than 1H-NMR for the study of organic systems. The sensitivity of 13C chemical shifts to small differences in molecular environment, coupled with a large chemical shift range, gives a "chromatographic" separation of resonances of interest, and has made 13C-NMR an attractive method for analysing complex mixtures. Some applications of quantitative 1H- and 13C-NMR spectroscopy in drug analysis are discussed. PMID:2490526

  9. [A multivariate nonlinear model for quantitative analysis in laser-induced breakdown spectroscopy].

    PubMed

    Chen, Xing-Long; Fu, Hong-Bo; Wang, Jing-Ge; Ni, Zhi-Bo; He, Wen-Gan; Xu, Jun; Rao Rui-zhong; Dong, Rui-Zhong

    2014-11-01

    Most quantitative models used in laser-induced breakdown spectroscopy (LIBS) are based on the hypothesis that laser-induced plasma approaches the state of local thermal equilibrium (LTE). However, the local equilibrium is possible only at a specific time segment during the evolution. As the populations of each energy level does not follow Boltzmann distribution in non-LTE condition, those quantitative models using single spectral line would be inaccurate. A multivariate nonlinear model, in which the LTE is not required, was proposed in this article to reduce the signal fluctuation and improve the accuracy of quantitative analysis. This multivariate nonlinear model was compared with the internal calibration model which is based on the LTE condition. The content of Mn in steel samples was determined by using the two models, respectively. A minor error and a minor relative standard deviation (RSD) were observed in multivariate nonlinear model. This result demonstrates that multivariate nonlinear model can improve measurement accuracy and repeatability. PMID:25752066

  10. Quantitative determination and validation of avermectin B1a in commercial products using quantitative nuclear magnetic resonance spectroscopy.

    PubMed

    Hou, Zhuoni; Liang, Xianrui; Du, Liping; Su, Feng; Su, Weike

    2014-09-01

    Nuclear magnetic resonance is defined as a quantitative spectroscopic tool that enables a precise determination of the number of substances in liquids as well as in solids. There is few report demonstrating the application of NMR in the quantification of avermectin B1a (AVB1a ); here, a proton nuclear magnetic resonance spectroscopy ((1) H NMR) using benzene [1-methoxy-4-(2-nitroethyl) (PMN)] as an internal standard and deuterochloroform as an NMR solvent was tested for the quantitative determination of AVB1a . The integrated signal of AVB1a at 5.56?ppm and the signal of PMN at 8.14?ppm in the (1) H NMR spectrum were used for quantification purposes. Parameters of specificity, linearity, accuracy, precision, intermediate precision, range, limit of detection (LOD), limit of quantification (LOQ), stability and robustness were validated. The established method was accurate and precise with good recovery (98.86%) and relative standard deviation (RSD) of assay (0.34%) within the linearity of the calibration curve ranging from 5.08 to 13.58?mg/ml (R(2) ?=?0.9999). The LOD and LOQ were 0.009 and 0.029?mg/ml, which indicated the excellent sensitivity of the method. The stability of the method was testified by a calculated RSD of 0.11%. The robustness was testified by modification of four different parameters, and the differences among each parameter were all less than 0.1%. Comparing with the assay described by the manufacturer of avermectin tablets, there was no significant difference between the assay obtained by HPLC and quantitative NMR (qNMR), which indicated qNMR was a simple and efficient method for the determination of AVB1a in commercial formulation products. PMID:24943110

  11. Screening hypochromism (sieve effect) in red blood cells: a quantitative analysis.

    PubMed

    Razi Naqvi, K

    2014-04-01

    Multiwavelength UV-visible spectroscopy, Kramers-Kronig analysis, and several other experimental and theoretical tools have been applied over the last several decades to fathom absorption and scattering of light by suspensions of micron-sized pigmented particles, including red blood cells, but a satisfactory quantitative analysis of the difference between the absorption spectra of suspension of intact and lysed red blood cells is still lacking. It is stressed that such a comparison is meaningful only if the pertinent spectra are free from, or have been corrected for, scattering losses, and it is shown that Duysens' theory can, whereas that of Vekshin cannot, account satisfactorily for the observed hypochromism of suspensions of red blood cells. PMID:24761307

  12. Screening hypochromism (sieve effect) in red blood cells: a quantitative analysis

    PubMed Central

    Razi Naqvi, K.

    2014-01-01

    Multiwavelength UV-visible spectroscopy, Kramers-Kronig analysis, and several other experimental and theoretical tools have been applied over the last several decades to fathom absorption and scattering of light by suspensions of micron-sized pigmented particles, including red blood cells, but a satisfactory quantitative analysis of the difference between the absorption spectra of suspension of intact and lysed red blood cells is still lacking. It is stressed that such a comparison is meaningful only if the pertinent spectra are free from, or have been corrected for, scattering losses, and it is shown that Duysens theory can, whereas that of Vekshin cannot, account satisfactorily for the observed hypochromism of suspensions of red blood cells. PMID:24761307

  13. Quantitative frequency-domain fluorescence spectroscopy in tissues and tissue-like media

    NASA Astrophysics Data System (ADS)

    Cerussi, Albert Edward

    1999-09-01

    In the never-ending quest for improved medical technology at lower cost, modern near-infrared optical spectroscopy offers the possibility of inexpensive technology for quantitative and non-invasive diagnoses. Hemoglobin is the dominant chromophore in the 700-900 nm spectral region and as such it allows for the optical assessment of hemoglobin concentration and tissue oxygenation by absorption spectroscopy. However, there are many other important physiologically relevant compounds or physiological states that cannot be effectively sensed via optical methods because of poor optical contrast. In such cases, contrast enhancements are required. Fluorescence spectroscopy is an attractive component of optical tissue spectroscopy. Exogenous fluorophores, as well as some endogenous ones, may furnish the desperately needed sensitivity and specificity that is lacking in near-infrared optical tissue spectroscopy. The main focus of this thesis was to investigate the generation and propagation of fluorescence photons inside tissues and tissue-like media (i.e., scattering dominated media). The standard concepts of fluorescence spectroscopy have been incorporated into a diffusion-based picture that is sometimes referred to as photon migration. The novelty of this work lies in the successful quantitative recovery of fluorescence lifetimes, absolute fluorescence quantum yields, fluorophore concentrations, emission spectra, and both scattering and absorption coefficients at the emission wavelength from a tissue-like medium. All of these parameters are sensitive to the fluorophore local environment and hence are indicators of the tissue's physiological state. One application demonstrating the capabilities of frequency-domain lifetime spectroscopy in tissue-like media is a study of the binding of ethidium bromide to bovine leukocytes in fresh milk. Ethidium bromide is a fluorescent dye that is commonly used to label DNA, and hence visualize chromosomes in cells. The lifetime of ethidium bromide increases by an order of magnitude upon binding to DNA. In this thesis, I demonstrated that the fluorescence photon migration model is capable of accurately determining the somatic cell count (SCC) in a milk sample. Although meant as a demonstration of fluorescence tissue spectroscopy, this specific problem has important implications for the dairy industry's warfare against subclinical mastitis (i.e., mammary gland inflammation), since the SCC is often used as an indication of bovine infection.

  14. Preparation and characterizations of SnO2 nanopowder and spectroscopic (FT-IR, FT-Raman, UV-Visible and NMR) analysis using HF and DFT calculations.

    PubMed

    Ayeshamariam, A; Ramalingam, S; Bououdina, M; Jayachandran, M

    2014-01-24

    In this work, pure and singe phase SnO2 Nano powder is successfully prepared by simple sol-gel combustion route. The photo luminescence and XRD measurements are made and compared the geometrical parameters with calculated values. The FT-IR and FT-Raman spectra are recorded and the fundamental frequencies are assigned. The optimized parameters and the frequencies are calculated using HF and DFT (LSDA, B3LYP and B3PW91) theory in bulk phase of SnO2 and are compared with its Nano phase. The vibrational frequency pattern in nano phase gets realigned and the frequencies are shifted up to higher region of spectra when compared with bulk phase. The NMR and UV-Visible spectra are simulated and analyzed. Transmittance studies showed that the HOMO-LUMO band gap (Kubo gap) is reduced from 3.47 eV to 3.04 eV while it is heated up to 800°C. The Photoluminescence spectra of SnO2 powder showed a peak shift towards lower energy side with the change of Kubo gap from 3.73 eV to 3.229 eV for as-prepared and heated up to 800°C. PMID:24184584

  15. Quantification of circulating steroids in individual zebrafish using stacking to achieve nanomolar detection limits with capillary electrophoresis and UV-visible absorbance detection.

    PubMed

    Nyakubaya, Vincent T; Durney, Brandon C; Ellington, Marriah C G; Kantes, Amber D; Reed, Paige A; Walter, Shaylyn E; Stueckle, Jennifer Ripley; Holland, Lisa A

    2015-09-01

    Capillary electrophoresis and UV-visible absorbance detection are used with sample stacking to achieve detection limits ranging from 0.2 to 2 ng/mL (0.8 to 6 nM) for steroids. Stacking is accomplished using negatively charged cyclodextrin steroid-carrier molecules at a discrete pH interface between the reconstituted sample and the separation electrolyte. Steroids are then separated in under 5 min using capillary electrophoresis that incorporates secondary equilibria via sodium dodecyl sulfate and cyclodextrin. The effectiveness of the method for measurements of multiple steroids in limited sample volumes is demonstrated in individual female fish with total circulating blood volumes of 5 ?L or less. Steroid recoveries from plasma following a sample processing method developed with commercial extraction cartridges range from 81 to 109 % for 17?,20?-dihydroxy-pregn-4-en-3-one, testosterone, 11-ketotestosterone, estrone, 17?-estradiol, and 17?-ethinyl estradiol. When applied to reproductively active female zebrafish, changes were detected in the levels of circulating steroids as a result of exposure to different solvents and 17?-estradiol. PMID:26041454

  16. Protonation/deprotonation process of Emodin in aqueous solution and pKa determination: UV/Visible spectrophotometric titration and quantum/molecular mechanics calculations

    NASA Astrophysics Data System (ADS)

    da Cunha, Antonio R.; Duarte, Evandro L.; Lamy, M. Teresa; Coutinho, Kaline

    2014-08-01

    We combined theoretical and experimental studies to elucidate the important deprotonation process of Emodin in water. We used the UV/Visible spectrophotometric titration curves to obtain its pKa values, pKa1 = 8.0 ± 0.1 and pKa2 = 10.9 ± 0.2. Additionally, we obtained the pKa values of Emodin in the water-methanol mixture (1:3v/v). We give a new interpretation of the experimental data, obtaining apparent pKa1 = 6.2 ± 0.1, pKa2 = 8.3 ± 0.1 and pKa3 > 12.7. Performing quantum mechanics calculations for all possible deprotonation sites and tautomeric isomers of Emodin in vacuum and in water, we identified the sites of the first and second deprotonation. We calculated the standard deprotonation free energy of Emodin in water and the pKa1, using an explicit model of the solvent, with Free Energy Perturbation theory in Monte Carlo simulations obtaining, ΔGaq = 12.1 ± 1.4 kcal/mol and pKa1 = 8.7 ± 0.9. With the polarizable continuum model for the solvent, we obtained ΔGaq = 11.6 ± 1.0 kcal/mol and pKa1 = 8.3 ± 0.7. Both solvent models gave theoretical results in very good agreement with the experimental values.

  17. Evaluation of Hydrodynamic Chromatography Coupled with UV-Visible, Fluorescence and Inductively Coupled Plasma Mass Spectrometry Detectors for Sizing and Quantifying Colloids in Environmental Media

    PubMed Central

    Philippe, Allan; Schaumann, Gabriele E.

    2014-01-01

    In this study, we evaluated hydrodynamic chromatography (HDC) coupled with inductively coupled plasma mass spectrometry (ICP-MS) for the analysis of nanoparticles in environmental samples. Using two commercially available columns (Polymer Labs-PDSA type 1 and 2), a set of well characterised calibrants and a new external time marking method, we showed that flow rate and eluent composition have few influence on the size resolution and, therefore, can be adapted to the sample particularity. Monitoring the agglomeration of polystyrene nanoparticles over time succeeded without observable disagglomeration suggesting that even weak agglomerates can be measured using HDC. Simultaneous determination of gold colloid concentration and size using ICP-MS detection was validated for elemental concentrations in the ppb range. HDC-ICP-MS was successfully applied to samples containing a high organic and ionic background. Indeed, online combination of UV-visible, fluorescence and ICP-MS detectors allowed distinguishing between organic molecules and inorganic colloids during the analysis of Ag nanoparticles in synthetic surface waters and TiO2 and ZnO nanoparticles in commercial sunscreens. Taken together, our results demonstrate that HDC-ICP-MS is a flexible, sensitive and reliable method to measure the size and the concentration of inorganic colloids in complex media and suggest that there may be a promising future for the application of HDC in environmental science. Nonetheless the rigorous measurements of agglomerates and of matrices containing natural colloids still need to be studied in detail. PMID:24587393

  18. Evolution of the dust and water ice plume components as observed by the LCROSS visible camera and UV-visible spectrometer

    NASA Astrophysics Data System (ADS)

    Heldmann, Jennifer L.; Lamb, Justin; Asturias, Daniel; Colaprete, Anthony; Goldstein, David B.; Trafton, Laurence M.; Varghese, Philip L.

    2015-07-01

    The LCROSS (Lunar Crater Observation and Sensing Satellite) impacted the Cabeus crater near the lunar South Pole on 9 October 2009 and created an impact plume that was observed by the LCROSS Shepherding Spacecraft. Here we analyze data from the ultraviolet-visible spectrometer and visible context camera aboard the spacecraft. We use these data to constrain a numerical model to understand the physical evolution of the resultant plume. The UV-visible light curve peaks in brightness 18 s after impact and then decreases in radiance but never returns to the pre-impact radiance value for the ?4 min of observation by the Shepherding Spacecraft. The blue:red spectral ratio increases in the first 10 s, decreases over the following 50 s, remains constant for approximately 150 s, and then begins to increase again ?180 s after impact. Constraining the modeling results with spacecraft observations, we conclude that lofted dust grains remained suspended above the lunar surface for the entire 250 s of observation after impact. The impact plume was composed of both a high angle spike and low angle plume component. Numerical modeling is used to evaluate the relative effects of various plume parameters to further constrain the plume properties when compared with the observational data. Dust particle sizes lofted above the lunar surface were micron to sub-micron in size. Water ice particles were also contained within the ejecta cloud and simultaneously photo-dissociated and sublimated after reaching sunlight.

  19. Anthropogenic signature of sediment organic matter probed by UV-Visible and fluorescence spectroscopy and the association with heavy metal enrichment.

    PubMed

    He, Wei; Lee, Jong-Hyun; Hur, Jin

    2016-05-01

    Sediment organic matter (SOM) was extracted in an alkaline solution from 43 stream sediments in order to explore the anthropogenic signatures. The SOM spectroscopic characteristics including excitation-emission matrix (EEM)-parallel factor analysis (PARAFAC) were compared for five sampling site groups classified by the anthropogenic variables of land use, population density, the loadings of organics and nutrients, and metal enrichment. The conventional spectroscopic characteristics including specific UV absorbance, absorbance ratio, and humification index did not properly discriminate among the different cluster groups except in the case of metal enrichment. Of the four decomposed PARAFAC components, humic-like and tryptophan-like fluorescence responded negatively and positively, respectively, to increasing degrees of the anthropogenic variables except for land use. The anthropogenic enrichment of heavy metals was positively associated with the abundance of tryptophan-like component. In contrast, humic-like component, known to be mostly responsible for metal binding, exhibited a decreasing trend corresponding with metal enrichment. These conflicting trends can be attributed to the overwhelmed effects of the coupled discharges of heavy metals and organic pollutants into sediments. Our study suggests that the PARAFAC components can be used as functional signatures to probe the anthropogenic influences on sediments. PMID:26901475

  20. Structural Properties and UV-Visible Absorption Spectroscopy of Retinal-pyridyl-CN Re(I) Carbonyl Bipyridine Complex: A Theoretical Study.

    PubMed

    Eng, Julien; Daniel, Chantal

    2015-10-29

    The structural, electronic, and optical properties of the all-trans and five cis conformers of [Re(CO)3(bpy)(ret-pyr-CN)](+) (bpy = 2,2'-bipyridine; ret-pyr-CN = pyridyl-CN-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-n)-none-(2,4,6,8-tetraen) were studied in solvent by means of density functional theory (DFT) and time-dependent DFT. The isolated retinal-like chromophore ret-pyr-CN was investigated as well for comparison. By coordination to the complex the two lowest intraligand (IL) states localized on the retinal group are slightly red-shifted from 627 to 690 nm and from 415 to 450 nm, respectively. Several isomerization pathways are open upon irradiation of the Re(I) complex by visible light (400-450 nm), especially to two cis conformers corresponding to the isomerization of the two double bonds of the retinal-like ligand close to the pyridyl group linked to the Re(I) fragment. The metal-to-ligand charge transfer states localized either on the retinal group or on the bpy ligand should play a minor role in the isomerization process itself but could improve its efficiency via ultra-fast intersystem crossing. PMID:26436344

  1. Quantitative and qualitative analysis of urine component in the toilet set using Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Chung, So Hyun; Park, Kwang Suk; Choi, Jong Min; Lee, Won Jin

    2004-07-01

    As a part of non-invasive and unaware measurement of physiological signal in the house of live-alone person, Raman spectroscopy was applied for urine component analysis in the toilet set. 785nm, 250-300mW output solid state diode laser and 2048 element linear silicon TE cooled CCD array were incorporated for this system. Several tests were performed for setting up Raman spectroscopy in non-constrained situation: toilet set in the house. The effect of dark current, integration time, warming up time of laser, property of probe and interference of water in the toilet were tested and controlled for appropriate measurement in this environment. The spectra were obtained immediately when the subject uses the toilet set, and they can be transmitted to the server though Bluetooth. Those spectra were pre-processed for removing or correcting the effect of undesired light scattering, sample path-length difference and baseline-effect. The preprocessed data were enhanced for more exact result of multivariate analysis. The training data was prepared for predicting unknown component and its concentration by using multivariate methods. Several kinds of multivariate methods: PCA, PCR, PLS were performed to validate what is the fittest method in this environment. Through quantitative and qualitative analysis of Raman spectroscopy"s spectra obtained in the house's toilet set, we could know the component and its concentration of urine which can be index of disease.

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

    ERIC Educational Resources Information Center

    Bazzi, Ali; Kreuz, Bette; Fischer, Jeffrey

    2004-01-01

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

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

    ERIC Educational Resources Information Center

    Bazzi, Ali; Kreuz, Bette; Fischer, Jeffrey

    2004-01-01

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

  4. Diagnosis of nitrosative stress by quantitative EPR-spectroscopy of epidermal cells.

    PubMed

    Petukhov, V I; Baumane, L K; Reste, E D; Zvagule, T Y; Romanova, M A; Shushkevich, N I; Sushkova, L T; Skavronsky, S V; Shchukov, A N

    2013-04-01

    Quantitative assay of nitric oxide (NO) and iron (Fe) was carried out by the electron paramagnetic resonance (EPR) method in epidermal derivative (hair) of 45 liquidators of the Chernobyl accident, 30 employees of radiological institutions having contact with radiation, and 50 students of Vladimir State University, most of which were diagnosed with iron deficiency, namely iron deficiency anemia (4 persons) and latent iron deficiency (34 persons). Measurements were performed on a Radiopan EPR-spectrometer. It was found that the method of quantitative EPR-spectroscopy using diethyldithiocarbamate as a trap in vitro could be successfully used to measure NO-radical activity in such a biological substrate as hair. It was found that the intensity of NO-radical signal in the spectrogram depends on the Fe level (not only in the analyzed substrate, but also in the whole organism). PMID:23658910

  5. Quantitative analysis of virgin coconut oil in cream cosmetics preparations using fourier transform infrared (FTIR) spectroscopy.

    PubMed

    Rohman, A; Man, Yb Che; Sismindari

    2009-10-01

    Today, virgin coconut oil (VCO) is becoming valuable oil and is receiving an attractive topic for researchers because of its several biological activities. In cosmetics industry, VCO is excellent material which functions as a skin moisturizer and softener. Therefore, it is important to develop a quantitative analytical method offering a fast and reliable technique. Fourier transform infrared (FTIR) spectroscopy with sample handling technique of attenuated total reflectance (ATR) can be successfully used to analyze VCO quantitatively in cream cosmetic preparations. A multivariate analysis using calibration of partial least square (PLS) model revealed the good relationship between actual value and FTIR-predicted value of VCO with coefficient of determination (R2) of 0.998. PMID:19783522

  6. Quantitative Analysis for Monitoring Formulation of Lubricating Oil Using Terahertz Time-Domain Transmission Spectroscopy

    NASA Astrophysics Data System (ADS)

    Tian, Lu; Zhao, Kun; Zhou, Qing-Li; Shi, Yu-Lei; Zhang, Cun-Lin

    2012-04-01

    The quantitative analysis of zinc isopropyl-isooctyl-dithiophosphate (T204) mixed with lube base oil from Korea with viscosity index 70 (T204-Korea70) is presented by using terahertz time-domain spectroscopy (THz-TDS). Compared with the middle-infrared spectra of zinc n-butyl-isooctyl-dithiophosphate (T202) and T204, THz spectra of T202 and T204 show the weak broad absorption bands. Then, the absorption coefficients of the T204-Korea70 system follow Beer's law at the concentration from 0.124 to 4.024%. The experimental absorption spectra of T204-Korea70 agree with the calculated ones based on the standard absorption coefficients of T204 and Korea70. The quantitative analysis enables a strategy to monitor the formulation of lubricating oil in real time.

  7. Accuracy improvement of quantitative analysis in laser-induced breakdown spectroscopy using modified wavelet transform.

    PubMed

    Zou, X H; Guo, L B; Shen, M; Li, X Y; Hao, Z Q; Zeng, Q D; Lu, Y F; Wang, Z M; Zeng, X Y

    2014-05-01

    A modified algorithm of background removal based on wavelet transform was developed for spectrum correction in laser-induced breakdown spectroscopy (LIBS). The optimal type of wavelet function, decomposition level and scaling factor ? were determined by the root-mean-square error of calibration (RMSEC) of the univariate regression model of the analysis element, which is considered as the optimization criteria. After background removal by this modified algorithm with RMSEC, the root-mean-square error of cross-validation (RMSECV) and the average relative error (ARE) criteria, the accuracy of quantitative analysis on chromium (Cr), vanadium (V), cuprum (Cu), and manganese (Mn) in the low alloy steel was all improved significantly. The results demonstrated that the algorithm developed is an effective pretreatment method in LIBS to significantly improve the accuracy in the quantitative analysis. PMID:24921726

  8. Quantitative compositional analysis of sedimentary materials using thermal emission spectroscopy: 1. Application to sedimentary rocks

    NASA Astrophysics Data System (ADS)

    Thorpe, Michael T.; Rogers, A. Deanne; Bristow, Thomas F.; Pan, Cong

    2015-11-01

    Thermal emission spectroscopy is used to determine the mineralogy of sandstone and mudstone rocks as part of an investigation of linear spectral mixing between sedimentary constituent phases. With widespread occurrences of sedimentary rocks on the surface of Mars, critical examination of the accuracy associated with quantitative models of mineral abundances derived from thermal emission spectra of sedimentary materials is necessary. Although thermal emission spectroscopy has been previously proven to be a viable technique to obtain quantitative mineralogy from igneous and metamorphic materials, sedimentary rocks, with natural variation of composition, compaction, and grain size, have yet to be examined. In this work, we present an analysis of the thermal emission spectral (~270-1650 cm-1) characteristics of a suite of 13 sandstones and 14 mudstones. X-ray diffraction and traditional point counting procedures were all evaluated in comparison with thermal emission spectroscopy. Results from this work are consistent with previous thermal emission spectroscopy studies and indicate that bulk rock mineral abundances can be estimated within 11.2% for detrital grains (i.e., quartz and feldspars) and 14.8% for all other mineral phases present in both sandstones and mudstones, in comparison to common in situ techniques used for determining bulk rock composition. Clay-sized to fine silt-sized grained phase identification is less accurate, with differences from the known ranging from ~5 to 24% on average. Nevertheless, linear least squares modeling of thermal emission spectra is an advantageous technique for determining abundances of detrital grains and sedimentary matrix and for providing a rapid classification of clastic rocks.

  9. Quantitative analysis of annealed scanning probe tips using energy dispersive x-ray spectroscopy

    SciTech Connect

    Cobley, R. J.; Brown, R. A.; Barnett, C. J.; Maffeis, T. G. G.; Penny, M. W.

    2013-01-14

    A quantitative method to measure the reduction in oxide species on the surface of electrochemically etched tungsten tips during direct current annealing is developed using energy dispersive x-ray spectroscopy. Oxide species are found to decrease with annealing current, with the trend repeatable over many tips and along the length of the tip apex. A linear resistivity approximation finds significant oxide sublimation occurs at 1714 K, but surface melting and tip broadening at 2215 K. This method can be applied to calibrate any similar annealing stage, and to identify the tradeoff regime between required morphological and chemical properties.

  10. Quantitative analysis of iobitridol in an injectable preparation by 1H NMR spectroscopy.

    PubMed

    Borioni, Anna; Gostoli, Gianluca; Boss, Elena; Sestili, Isabella

    2014-06-01

    Nuclear magnetic resonance spectroscopy was used for direct quantitative determination of iobitridol in an injectable formulation. The method was developed on a medium field strength magnet (400MHz) and validation was performed by assessing specificity, accuracy, precision, linearity, stability of samples and robustness. Validation data confirm that the method is highly appropriate for direct quantification of iobitridol in the final formulation. Moreover the method has a good potential for rapid screening analyses due to straightforward experimental setup and lack of any sample pretreatment. PMID:24531005

  11. Quantitative surface analysis of urban airborne particles by x-ray photoelectron spectroscopy.

    PubMed

    Davide, Atzei; Rossi, Antonella

    2004-03-01

    X-ray photoelectron spectroscopy (XPS) has been used to determine the species present in urban particulate matter collected in the city of Cagliari (Sardinia, Italy) and in an industrial area near to Cagliari. Samples were collected on both cellulose and glass fiber filters. Elemental identification, chemical state and quantitative analyses of the examined samples indicated the presence of Na3AlF6, SiO2 and Al2O3 in the ratio 2:2:5, carbon and oxygen being the major components. The results obtained on NIST SRM 1648 urban particulate matter, before and after grinding, are also presented. PMID:15206834

  12. Quantitative analysis of urinary stone composition with micro-Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Huang, Yi-Yu; Chiu, Yi-Chun; Chiang, Huihua Kenny; Chou, Y. H. Jet; Lu, Shing-Hwa; Chiu, Allen W.

    2010-02-01

    Urolithiasis is a common, disturbing disease with high recurrent rate (60% in five years). Accurate identification of urinary stone composition is important for treatment and prevention purpose. Our previous studies have demonstrated that micro-Raman spectroscopy (MRS)-based approach successfully detects the composition of tiny stone powders after minimal invasive urological surgery. But quantitative analysis of urinary stones was not established yet. In this study, human urinary stone mixed with two compositions of COM, HAP, COD, and uric acid, were analyzed quantitatively by using a 632.98 nm Raman spectrometric system. This quantitative analysis was based on the construction of calibration curves of known mixtures of synthetically prepared pure COM, HAP, COD and uric acid. First, the various concentration (mole fraction) ratio of binary mixtures including COM and HAP, COM and COD, or COM and uric acid, were produced. Second, the intensities of the characteristic bands at 1462cm -1(IRCOM), 1477cm-1(IRCOD), 961cm-1(IRHAP) and 1402cm-1(IRuric acid), for COD, COM, HAP and uric acid were used respectively for intensity calculation. Various binary mixtures of known concentration ratio were recorded as the basis for the quantitative analysis. The ratios of the relative intensities of the Raman bands corresponding to binary mixtures of known composition on the inverse of the COM concentration yielded a linear dependence. Third, urinary stone fragments collected from patients after management were analyzed with the use of the calibration curve and the quantitative analysis of unknown samples was made by the interpolation analysis. We successfully developed a MRS-based quantitative analytical method for measuring two composition.

  13. Laser-induced breakdown spectroscopy for in situ qualitative and quantitative analysis of mineral ores

    NASA Astrophysics Data System (ADS)

    Pořízka, P.; Demidov, A.; Kaiser, J.; Keivanian, J.; Gornushkin, I.; Panne, U.; Riedel, J.

    2014-11-01

    In this work, the potential of laser-induced breakdown spectroscopy (LIBS) for discrimination and analysis of geological materials was examined. The research was focused on classification of mineral ores using their LIBS spectra prior to quantitative determination of copper. Quantitative analysis is not a trivial task in LIBS measurement because intensities of emission lines in laser-induced plasmas (LIP) are strongly affected by the sample matrix (matrix effect). To circumvent this effect, typically matrix-matched standards are used to obtain matrix-dependent calibration curves. If the sample set consists of a mixture of different matrices, even in this approach, the corresponding matrix has to be known prior to the downstream data analysis. For this categorization, the multielemental character of LIBS spectra can be of help. In this contribution, a principal component analysis (PCA) was employed on the measured data set to discriminate individual rocks as individual matrices against each other according to their overall elemental composition. Twenty-seven igneous rock samples were analyzed in the form of fine dust, classified and subsequently quantitatively analyzed. Two different LIBS setups in two laboratories were used to prove the reproducibility of classification and quantification. A superposition of partial calibration plots constructed from the individual clustered data displayed a large improvement in precision and accuracy compared to the calibration plot constructed from all ore samples. The classification of mineral samples with complex matrices can thus be recommended prior to LIBS system calibration and quantitative analysis.

  14. Quantitative spectral and orientational analysis in surface sum frequency generation vibrational spectroscopy (SFG-VS)

    NASA Astrophysics Data System (ADS)

    Wang, Hong-Fei; Gan, Wei; Lu, Rong; Rao, Yi; Wu, Bao-Hua

    Sum frequency generation vibrational spectroscopy (SFG-VS) has been proven to be a uniquely effective spectroscopic technique in the investigation of molecular structure and conformations, as well as the dynamics of molecular interfaces. However, the ability to apply SFG-VS to complex molecular interfaces has been limited by the ability to abstract quantitative information from SFG-VS experiments. In this review, we try to make assessments of the limitations, issues and techniques as well as methodologies in quantitative orientational and spectral analysis with SFG-VS. Based on these assessments, we also try to summarize recent developments in methodologies on quantitative orientational and spectral analysis in SFG-VS, and their applications to detailed analysis of SFG-VS data of various vapour/neat liquid interfaces. A rigorous formulation of the polarization null angle (PNA) method is given for accurate determination of the orientational parameter D = /, and comparison between the PNA method with the commonly used polarization intensity ratio (PIR) method is discussed. The polarization and incident angle dependencies of the SFG-VS intensity are also reviewed, in the light of how experimental arrangements can be optimized to effectively abstract crucial information from the SFG-VS experiments. The values and models of the local field factors in the molecular layers are discussed. In order to examine the validity and limitations of the bond polarizability derivative model, the general expressions for molecular hyperpolarizability tensors and their expression with the bond polarizability derivative model for C3v, C2v and C?v molecular groups are given in the two appendixes. We show that the bond polarizability derivative model can quantitatively describe many aspects of the intensities observed in the SFG-VS spectrum of the vapour/neat liquid interfaces in different polarizations. Using the polarization analysis in SFG-VS, polarization selection rules or guidelines are developed for assignment of the SFG-VS spectrum. Using the selection rules, SFG-VS spectra of vapour/diol, and vapour/n-normal alcohol (n 1-8) interfaces are assigned, and some of the ambiguity and confusion, as well as their implications in previous IR and Raman assignment, are duly discussed. The ability to assign a SFG-VS spectrum using the polarization selection rules makes SFG-VS not only an effective and useful vibrational spectroscopy technique for interface studies, but also a complementary vibrational spectroscopy method in general condensed phase studies. These developments will put quantitative orientational and spectral analysis in SFG-VS on a more solid foundation. The formulations, concepts and issues discussed in this review are expected to find broad applications for investigations on molecular interfaces in the future.

  15. A quantitative appraisal of the binding interactions between an anionic dye, Alizarin Red S, and alkyloxypyridinium surfactants: a detailed micellization, spectroscopic and electrochemical study.

    PubMed

    Sharma, Renu; Kamal, Ajar; Mahajan, Rakesh Kumar

    2016-02-14

    The interactions of an anionic redox-active dye Alizarin Red S (ARS) with novel N-hydroxyethyl-3-alkyloxypyridinium surfactants 1-(2-hydroxyethyl)-3-(tetradecyloxy)pyridinium bromide, [HEC14OPyBr], and 1-(2-hydroxyethyl)-3-(hexadecyloxy)pyridinium bromide, [HEC16OPyBr], were investigated in an aqueous solution for the first time with an attempt to obtain comprehensive knowledge of oppositely charged dye-surfactant mixed systems. Different state-of-the-art techniques viz. conductivity, surface tension (ST), UV-visible spectroscopy, cyclic voltammetry (CV), linear sweep voltammetry (LSV), potentiometry, dynamic light scattering (DLS) and (1)H-NMR analysis have been employed. The presence of ARS decreases the critical micelle concentration (cmc) of alkyloxypyridinium surfactants as the ARS monomers behave as aromatic counterions. A combined analysis of the techniques revealed the existence of cation-π, π-π stacking, H-bonding, electrostatic and hydrophobic interactions among ARS and alkyloxypyridinium surfactants. A quantitative appraisal of the process of interaction among ARS and alkyloxypyridinium surfactants has been made in terms of various micellar, binding and electrochemical parameters evaluated using ST, UV-visible and voltammetric measurements. Also, the results extracted from (1)H-NMR and voltammetric measurements indicate that the catechol moiety of ARS is involved in the binding mechanism among ARS and alkyloxypyridinium surfactants. PMID:26727388

  16. Synthesis, crystal structure, and vibrational spectroscopic and UV-visible studies of Cs{sub 2}MnP{sub 2}O{sub 7}

    SciTech Connect

    Kaoua, Saida; Krimi, Saida; Pechev, Stanislav; Gravereau, Pierre; Chaminade, Jean-Pierre; Couzi, Michel; El Jazouli, Abdelaziz

    2013-02-15

    A new member of the A{sub 2}MP{sub 2}O{sub 7} diphosphate family, Cs{sub 2}MnP{sub 2}O{sub 7}, has been synthesized and structurally characterized. The crystal structure was determined by single crystal X-Ray diffraction. Cs{sub 2}MnP{sub 2}O{sub 7} crystallizes in the orthorhombic system, space group Pnma ( Music-Sharp-Sign 62), with the unit cell parameters a=16.3398(3), b=5.3872(1), c=9.8872(2) A, Z=4 and V=870.33(3) A{sup 3}. The structure parameters were refined to a final R{sub 1}/wR{sub 2}=0.0194/0.0441 for 1650 observed reflections. The 2D framework of Cs{sub 2}MnP{sub 2}O{sub 7} structure consists of P{sub 2}O{sub 7} and MnO{sub 5} units. The corner-shared MnO{sub 5} and P{sub 2}O{sub 7} units are alternately arranged along the b axis to form [(MnO)P{sub 2}O{sub 7}]{sub {infinity}} chains. These chains are interconnected by an oxygen atom to form sheets parallel to the (b, c) plane. The cesium atoms are located between the sheets in 9- and 10-fold coordinated sites. The infrared and Raman vibrational spectra have been investigated. A factor group analysis leads to the determination of internal modes of (P{sub 2}O{sub 7}) groups. UV-visible spectrum consists of weak bands, between 340 and 700 nm, assigned to the forbidden d-d transitions of Mn{sup 2+} ion, and of a strong band around 250 nm, attributed to the O--Mn charge transfer. - Graphical abstract: Structure of Cs{sub 2}MnP{sub 2}O{sub 7}: The 2D structure of Cs{sub 2}MnP{sub 2}O{sub 7} is built from P{sub 2}O{sub 7} diphosphate groups and MnO{sub 5} square pyramids which share corners and form [(MnO)P{sub 2}O{sub 7}]{sub {infinity}} chains along b axis. These chains are interconnected by an oxygen atom to form wavy (MnP{sub 2}O{sub 7}){sup 2-} sheets parallel to the (b, c) plane. The cesium ions are located between these sheets in the inter-layers space, in zigzag positions. Highlights: Black-Right-Pointing-Pointer A new diphosphate, Cs{sub 2}MnP{sub 2}O{sub 7}, has been synthesized and structurally characterized. Black-Right-Pointing-Pointer The structure consists of a 2D framework built up from (MnP{sub 2}O{sub 7}) sheets. Black-Right-Pointing-Pointer The sheets consist of [(MnO)P{sub 2}O{sub 7}]{sub {infinity}} chains formed by P{sub 2}O{sub 7} units and MnO{sub 5} square pyramids. Black-Right-Pointing-Pointer A factor group analysis leads to the determination of internal modes of (P{sub 2}O{sub 7}) groups. Black-Right-Pointing-Pointer UV-visible spectrum consists bands assigned to d-d transitions of Mn{sup 2+} ion and to O--Mn CT.

  17. H2o Quantitative Analysis of Transition Zone Minerals Wadsleyite and Ringwoodite By Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Novella, D.; Bolfan-Casanova, N.; Bureau, H.; Raepsaet, C.; Montagnac, G.

    2014-12-01

    Liquid H2O covers approximately 70% of the Earth's surface but it can also be incorporated as OH- groups in nominally anhydrous minerals (NAMs) that constitute the Earth's mantle, as observed in peridotitic xenoliths. The presence of even trace amounts (ppm wt) of hydrogen in mantle minerals strongly affect the physical, chemical and rheological properties of the mantle. The Earth's transition zone (410 to 660 km depth) is particularly important in this regard since it can store large amounts of H2O (wt%) as shown by experiments and recently by a natural sample. Addressing the behavior of H2O at high depths and its potential concentration in mantle NAMs is therefore fundamental to fully comprehend global-scale processes such as plate tectonics and magmatism. We developed an innovative technique to measure the H2O content of main transition zone NAMs wadsleyite and ringwoodite by Raman spectroscopy. This technique allows to use a beam of 1-3 µm size to measure small samples that are typical for high pressure natural and synthetic specimens. High pressure polyphasic samples are indeed very challenging to be measured in terms of H2O content by the routinely used Fourier transform infra-red (FTIR) spectroscopy and ion probe mass spectroscopy analyses, making the Raman approach a valid alternative. High quality crystals of wadsleyite and ringwoodite were synthesized at high pressure and temperature in a multi-anvil press and analyzed by Raman and FTIR spectroscopy as well as elastic recoil detection analyses (ERDA) which is an absolute, standard-free technique. We will present experimental data that allow to apply Raman spectroscopy to the determination of H2O content of the most abundant minerals in the transition zone. The data gathered in this study will also permit to investigate the absorption coefficients of wadsleyite and ringwoodite that are employed in FTIR quantitative analyses.

  18. Characterization of prepared In2O3 thin films: The FT-IR, FT-Raman, UV-Visible investigation and optical analysis.

    PubMed

    Panneerdoss, I Joseph; Jeyakumar, S Johnson; Ramalingam, S; Jothibas, M

    2015-08-01

    In this original work, the Indium oxide (In2O3) thin film is deposited cleanly on microscope glass substrate at different temperatures by spray pyrolysis technique. The physical properties of the films are characterized by XRD, SEM, AFM and AFM measurements. The spectroscopic investigation has been carried out on the results of FT-IR, FT-Raman and UV-Visible. XRD analysis exposed that the structural transformation of films from stoichiometric to non-stoichiometric orientation of the plane vice versa and also found that, the film is polycrystalline in nature having cubic crystal structure with a preferred grain orientation along (222) plane. SEM and AFM studies revealed that, the film with 0.1M at 500C has spherical grains with uniform dimension. The complete vibrational analysis has been carried out and the optimized parameters are calculated using HF and DFT (CAM-B3LYP, B3LYP and B3PW91) methods with 3-21G(d,p) basis set. Furthermore, NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) technique. The molecular electronic properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, molecular electrostatic potential energy (MEP) analysis and Polarizability first order hyperpolarizability calculations are performed by time dependent DFT (TD-DFT) approach. The energy excitation on electronic structure is investigated and the assignment of the absorption bands in the electronic spectra of steady compound is discussed. The calculated HOMO and LUMO energies showed the enhancement of energy gap by the addition of substitutions with the base molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) at different temperatures are calculated and interpreted in gas phase. PMID:25827760

  19. Characterization of prepared In2O3 thin films: The FT-IR, FT-Raman, UV-Visible investigation and optical analysis

    NASA Astrophysics Data System (ADS)

    Panneerdoss, I. Joseph; Jeyakumar, S. Johnson; Ramalingam, S.; Jothibas, M.

    2015-08-01

    In this original work, the Indium oxide (In2O3) thin film is deposited cleanly on microscope glass substrate at different temperatures by spray pyrolysis technique. The physical properties of the films are characterized by XRD, SEM, AFM and AFM measurements. The spectroscopic investigation has been carried out on the results of FT-IR, FT-Raman and UV-Visible. XRD analysis exposed that the structural transformation of films from stoichiometric to non-stoichiometric orientation of the plane vice versa and also found that, the film is polycrystalline in nature having cubic crystal structure with a preferred grain orientation along (2 2 2) plane. SEM and AFM studies revealed that, the film with 0.1 M at 500 C has spherical grains with uniform dimension. The complete vibrational analysis has been carried out and the optimized parameters are calculated using HF and DFT (CAM-B3LYP, B3LYP and B3PW91) methods with 3-21G(d,p) basis set. Furthermore, NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) technique. The molecular electronic properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, molecular electrostatic potential energy (MEP) analysis and Polarizability first order hyperpolarizability calculations are performed by time dependent DFT (TD-DFT) approach. The energy excitation on electronic structure is investigated and the assignment of the absorption bands in the electronic spectra of steady compound is discussed. The calculated HOMO and LUMO energies showed the enhancement of energy gap by the addition of substitutions with the base molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) at different temperatures are calculated and interpreted in gas phase.

  20. Qualitative and quantitative analysis of calcium-based microfillers using terahertz spectroscopy and imaging.

    PubMed

    Abina, Andreja; Puc, Uro; Jegli?, Anton; Prah, Jana; Venckevi?ius, Rimvydas; Kaalynas, Irmantas; Valuis, Gintaras; Zidanek, Aleksander

    2015-10-01

    In different industrial applications, several strictly defined parameters of calcium-based microfillers such as average particle size, particle size distribution, morphology, specific surface area, polymorphism and chemical purity, play a key role in the determination of its usefulness and effectiveness. Therefore, an analytical tool is required for rapid and non-destructive characterization of calcium-based microfillers during the synthesis process or before its use in a further manufacturing process. Since spectroscopic techniques are preferred over microscopy and thermogravimetry, particularly due to its non-destructive nature and short analysis time, we applied terahertz (THz) spectroscopy to analyse calcite microfillers concentration in polymer matrix, its granulation and chemical treatment. Based on the analysis of peak absorbance amplitude, peak frequency position, and the appearance of additional spectral features, quantitative and qualitative analysis was successfully achieved. In addition, THz imaging was also applied for both quantitative and qualitative analysis of calcium-based microfillers. By using spatial distribution map, the inhomogeneity in concentration of calcium carbonate in polymer matrix was characterized. Moreover, by THz spectroscopy and imaging different calcium compounds were detected in binary mixtures. Finally, we demonstrated that the applied spectroscopic technique offers valuable results and can be, in combination with other spectroscopic and microscopic techniques, converted to a powerful rapid analytical tool. PMID:26078145

  1. Quantitative analyses of tartaric acid based on terahertz time domain spectroscopy

    NASA Astrophysics Data System (ADS)

    Cao, Binghua; Fan, Mengbao

    2010-10-01

    Terahertz wave is the electromagnetic spectrum situated between microwave and infrared wave. Quantitative analysis based on terahertz spectroscopy is very important for the application of terahertz techniques. But how to realize it is still under study. L-tartaric acid is widely used as acidulant in beverage, and other food, such as soft drinks, wine, candy, bread and some colloidal sweetmeats. In this paper, terahertz time-domain spectroscopy is applied to quantify the tartaric acid. Two methods are employed to process the terahertz spectra of different samples with different content of tartaric acid. The first one is linear regression combining correlation analysis. The second is partial least square (PLS), in which the absorption spectra in the 0.8-1.4THz region are used to quantify the tartaric acid. To compare the performance of these two principles, the relative error of the two methods is analyzed. For this experiment, the first method does better than the second one. But the first method is suitable for the quantitative analysis of materials which has obvious terahertz absorption peaks, while for material which has no obvious terahertz absorption peaks, the second one is more appropriate.

  2. Feasibility of quantitative diffuse reflectance spectroscopy for targeted measurement of renal ischemia during laparoscopic partial nephrectomy

    NASA Astrophysics Data System (ADS)

    Goel, Utsav O.; Maddox, Michael M.; Elfer, Katherine N.; Dorsey, Philip J.; Wang, Mei; McCaslin, Ian Ross; Brown, J. Quincy; Lee, Benjamin R.

    2014-10-01

    Reduction of warm ischemia time during partial nephrectomy (PN) is critical to minimizing ischemic damage and improving postoperative kidney function, while maintaining tumor resection efficacy. Recently, methods for localizing the effects of warm ischemia to the region of the tumor via selective clamping of higher-order segmental artery branches have been shown to have superior outcomes compared with clamping the main renal artery. However, artery identification can prolong operative time and increase the blood loss and reduce the positive effects of selective ischemia. Quantitative diffuse reflectance spectroscopy (DRS) can provide a convenient, real-time means to aid in artery identification during laparoscopic PN. The feasibility of quantitative DRS for real-time longitudinal measurement of tissue perfusion and vascular oxygenation in laparoscopic nephrectomy was investigated in vivo in six Yorkshire swine kidneys (n=three animals). DRS allowed for rapid identification of ischemic areas after selective vessel occlusion. In addition, the rates of ischemia induction and recovery were compared for main renal artery versus tertiary segmental artery occlusion, and it was found that the tertiary segmental artery occlusion trends toward faster recovery after ischemia, which suggests a potential benefit of selective ischemia. Quantitative DRS could provide a convenient and fast tool for artery identification and evaluation of the depth, spatial extent, and duration of selective tissue ischemia in laparoscopic PN.

  3. Toward quantitative deuterium analysis with laser-induced breakdown spectroscopy using atmospheric-pressure helium gas

    SciTech Connect

    Hedwig, Rinda; Lie, Zener Sukra; Kurniawan, Koo Hendrik; Kagawa, Kiichiro; Tjia, May On

    2010-01-15

    An experimental study has been carried out for the development of quantitative deuterium analysis using the neodymium doped yttrium aluminum garnet laser-induced breakdown spectroscopy (LIBS) with atmospheric pressure surrounding He gas by exploring the appropriate experimental condition and special sample cleaning technique. The result demonstrates the achievement of a full resolution between the D and H emission lines from zircaloy-4 samples, which is prerequisite for the desired quantitative analysis. Further, a linear calibration line with zero intercept was obtained for the emission intensity of deuterium from a number of zircaloy samples doped with predetermined concentrations of deuterium. The result is obtained by setting a +4 mm defocusing position for the laser beam, 6 {mu}s detection gating time, and 7 mm imaging position of the plasma for the detection, which is combined with a special procedure of repeated laser cleaning of the samples. This study has thus provided the basis for the development of practical quantitative deuterium analysis by LIBS.

  4. Quantitative confocal fluorescence microscopy of dynamic processes by multifocal fluorescence correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Krmpot, Aleksandar J.; Nikolić, Stanko N.; Vitali, Marco; Papadopoulos, Dimitrios K.; Oasa, Sho; Thyberg, Per; Tisa, Simone; Kinjo, Masataka; Nilsson, Lennart; Gehring, Walter J.; Terenius, Lars; Rigler, Rudolf; Vukojevic, Vladana

    2015-07-01

    Quantitative confocal fluorescence microscopy imaging without scanning is developed for the study of fast dynamical processes. The method relies on the use of massively parallel Fluorescence Correlation Spectroscopy (mpFCS). Simultaneous excitation of fluorescent molecules across the specimen is achieved by passing a single laser beam through a Diffractive Optical Element (DOE) to generate a quadratic illumination matrix of 32×32 light sources. Fluorescence from 1024 illuminated spots is detected in a confocal arrangement by a matching matrix detector consisting of the same number of single-photon avalanche photodiodes (SPADs). Software was developed for data acquisition and fast autoand cross-correlation analysis by parallel signal processing using a Graphic Processing Unit (GPU). Instrumental performance was assessed using a conventional single-beam FCS instrument as a reference. Versatility of the approach for application in biomedical research was evaluated using ex vivo salivary glands from Drosophila third instar larvae expressing a fluorescently-tagged transcription factor Sex Combs Reduced (Scr) and live PC12 cells stably expressing the fluorescently tagged mu-opioid receptor (MOPeGFP). We show that quantitative mapping of local concentration and mobility of transcription factor molecules across the specimen can be achieved using this approach, which paves the way for future quantitative characterization of dynamical reaction-diffusion landscapes across live cells/tissue with a submillisecond temporal resolution (presently 21 μs/frame) and single-molecule sensitivity.

  5. Quantitative detection of astaxanthin and cantaxanthin in Atlantic salmon by resonance Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Ermakov, Igor V.; Ermakova, Maia R.; Gellermann, Werner

    2006-02-01

    Two major carotenoids species found in salmonids muscle tissues are astaxanthin and cantaxanthin. They are taken up from fish food and are responsible for the attractive red-orange color of salmon filet. Since carotenoids are powerful antioxidants and biomarkers of nutrient consumption, they are thought to indicate fish health and resistance to diseases in fish farm environments. Therefore, a rapid, accurate, quantitative optical technique for measuring carotenoid content in salmon tissues is of economic interest. We demonstrate the possibility of using fast, selective, quantitative detection of astaxanthin and cantaxanthin in salmon muscle tissues, employing resonance Raman spectroscopy. Analyzing strong Raman signals originating from the carbon-carbon double bond stretch vibrations of the carotenoid molecules under blue laser excitation, we are able to characterize quantitatively the concentrations of carotenoids in salmon muscle tissue. To validate the technique, we compared Raman data with absorption measurements of carotenoid extracts in acetone. A close correspondence was observed in absorption spectra for tissue extract in acetone and a pure astaxanthin solution. Raman results show a linear dependence between Raman and absorption data. The proposed technique holds promise as a method of rapid screening of carotenoid levels in fish muscle tissues and may be attractive for the fish farm industry to assess the dietary status of salmon, risk for infective diseases, and product quality control.

  6. Multivariate reference technique for quantitative analysis of fiber-optic tissue Raman spectroscopy.

    PubMed

    Bergholt, Mads Sylvest; Duraipandian, Shiyamala; Zheng, Wei; Huang, Zhiwei

    2013-12-01

    We report a novel method making use of multivariate reference signals of fused silica and sapphire Raman signals generated from a ball-lens fiber-optic Raman probe for quantitative analysis of in vivo tissue Raman measurements in real time. Partial least-squares (PLS) regression modeling is applied to extract the characteristic internal reference Raman signals (e.g., shoulder of the prominent fused silica boson peak (~130 cm(-1)); distinct sapphire ball-lens peaks (380, 417, 646, and 751 cm(-1))) from the ball-lens fiber-optic Raman probe for quantitative analysis of fiber-optic Raman spectroscopy. To evaluate the analytical value of this novel multivariate reference technique, a rapid Raman spectroscopy system coupled with a ball-lens fiber-optic Raman probe is used for in vivo oral tissue Raman measurements (n = 25 subjects) under 785 nm laser excitation powers ranging from 5 to 65 mW. An accurate linear relationship (R(2) = 0.981) with a root-mean-square error of cross validation (RMSECV) of 2.5 mW can be obtained for predicting the laser excitation power changes based on a leave-one-subject-out cross-validation, which is superior to the normal univariate reference method (RMSE = 6.2 mW). A root-mean-square error of prediction (RMSEP) of 2.4 mW (R(2) = 0.985) can also be achieved for laser power prediction in real time when we applied the multivariate method independently on the five new subjects (n = 166 spectra). We further apply the multivariate reference technique for quantitative analysis of gelatin tissue phantoms that gives rise to an RMSEP of ~2.0% (R(2) = 0.998) independent of laser excitation power variations. This work demonstrates that multivariate reference technique can be advantageously used to monitor and correct the variations of laser excitation power and fiber coupling efficiency in situ for standardizing the tissue Raman intensity to realize quantitative analysis of tissue Raman measurements in vivo, which is particularly appealing in challenging Raman endoscopic applications. PMID:24160634

  7. Quantitative determination of glyphosate in human serum by 1H NMR spectroscopy.

    PubMed

    Cartigny, Bernard; Azaroual, Nathalie; Imbenotte, Michel; Mathieu, Daniel; Parmentier, Erika; Vermeersch, Gaston; Lhermitte, Michel

    2008-01-15

    The determination and quantification of glyphosate in serum using (1)H NMR spectroscopy is reported. This method permitted serum samples to be analysed without derivatization or any other sample pre-treatment, using 3-trimethylsilyl 2,2',3,3'-tetradeuteropropionic acid (TSP-d(4)) as a qualitative and quantitative standard. Characterization of the herbicide N-(phosphonomethyl)glycine was performed by analysing chemical shifts and coupling constant patterns. Quantification was performed by relative integration of CH(2)-P protons to the TSP-d(4) resonance peak. The method was tested for repeatability (n=5) and yielded coefficients of variation of 1% and 3%, respectively: detection and quantification limits were also determined and were 0.03 and 0.1mmol/L, respectively. The method was applied to the quantification of glyphosate in a case of acute poisoning. PMID:18371753

  8. Detection and quantitative analysis of ferrocyanide and ferricyanide: FY 93 Florida State University Raman spectroscopy report

    SciTech Connect

    Mann, C.K.; Vickers, T.J.

    1994-10-11

    This report provides a summary of work to develop and investigate the feasibility of using Raman spectroscopy with tank waste materials. It contains Raman spectra from organics, such as ethylenediaminetetraacetic acid (EDTA), hydroxyethylenediaminetetraacteic acid (HEDTA), imino diacetic acid (IDA), kerosene, tributyl phosphate (TBP), acetone and butanol, anticipated to be present in tank wastes and spectra from T-107 real and BY-104 simulant materials. The results of investigating Raman for determining moisture content in tank materials are also presented. A description of software algorithms developed to process Raman spectra from a dispersive grating spectrometer system and an in initial design for a data base to support qualitative and quantitative application of remote Raman sensing with tank wastes.

  9. Quantitative analysis of sesquiterpene lactones in extract of Arnica montana L. by 1H NMR spectroscopy.

    PubMed

    Staneva, Jordanka; Denkova, Pavletta; Todorova, Milka; Evstatieva, Ljuba

    2011-01-01

    (1)H NMR spectroscopy was used as a method for quantitative analysis of sesquiterpene lactones present in a crude lactone fraction isolated from Arnica montana. Eight main components - tigloyl-, methacryloyl-, isobutyryl- and 2-methylbutyryl-esters of helenalin (H) and 11α,13-dihydrohelenalin (DH) were identified in the studied sample. The method allows the determination of the total amount of sesquiterpene lactones and the quantity of both type helenalin and 11α,13-dihydrohelenalin esters separately. Furthermore, 6-O-tigloylhelenalin (HT, 1), 6-O-methacryloylhelenalin (HM, 2), 6-O-tigloyl-11α,13-dihydrohelenalin (DHT, 5), and 6-O-methacryloyl-11α,13-dihydrohelenalin (DHM, 6) were quantified as individual components. PMID:20837387

  10. Quantitative characterization of traumatic bruises by combined pulsed photothermal radiometry and diffuse reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Vidovi?, Luka; Milani?, Matija; Randeberg, Lise L.; Majaron, Boris

    2015-02-01

    We apply diffuse reflectance spectroscopy (DRS) and pulsed photothermal radiometry (PPTR) for characterization of the bruise evolution process. While DRS provides information in a wide range of visible wavelengths, the PPTR enables extraction of detailed depth distribution and concentration profiles of selected absorbers (e.g. melanin, hemoglobin). In this study, we simulate experimental DRS spectra and PPTR signals using the Monte Carlo technique and focus on characterization of a suitable fitting approach for their analysis. We find inverse Monte Carlo to be superior to the diffusion approximation approach for the inverse analysis of DRS spectra. The analysis is then augmented with information obtainable by the fitting of the PPTR signal. We show that both techniques can be coupled in a combined fitting approach. The combining of two complementary techniques improves the robustness and accuracy of the inverse analysis, enabling a comprehensive quantitative characterization of the bruise evolution dynamics.

  11. Quantitative laser-induced breakdown spectroscopy of standard reference materials of various categories

    NASA Astrophysics Data System (ADS)

    Choi, Soo-Jin; Lee, Kang-Jae; Yoh, Jack J.

    2013-12-01

    The quantitative laser-induced breakdown spectroscopy analysis was carried out with standard reference materials (SRM). In order to minimize errors due to the matrix effect, we used 21 SRM samples that belong to different categories of food, clay, sludge, steelmaking alloy, and geochemical and agricultural materials. The principal component analysis was used for rapid identification and discrimination of the samples. Nine elements (Al, Ca, Mg, Ti, Si, Fe, K, Na, and Mn) in each sample were analyzed. While each category of samples shows a specific tendency in the calibration curves of Na, Ti, Si, Al, Fe, and Mn, other elements (K, Ca, and Mg) do not pose any noticeable similarity. The present results establish benchmark calibration curves for characterizing various SRMs.

  12. Raman spectroscopy of human skin: looking for a quantitative algorithm to reliably estimate human age.

    PubMed

    Pezzotti, Giuseppe; Boffelli, Marco; Miyamori, Daisuke; Uemura, Takeshi; Marunaka, Yoshinori; Zhu, Wenliang; Ikegaya, Hiroshi

    2015-06-01

    The possibility of examining soft tissues by Raman spectroscopy is challenged in an attempt to probe human age for the changes in biochemical composition of skin that accompany aging. We present a proof-of-concept report for explicating the biophysical links between vibrational characteristics and the specific compositional and chemical changes associated with aging. The actual existence of such links is then phenomenologically proved. In an attempt to foster the basics for a quantitative use of Raman spectroscopy in assessing aging from human skin samples, a precise spectral deconvolution is performed as a function of donors' ages on five cadaveric samples, which emphasizes the physical significance and the morphological modifications of the Raman bands. The outputs suggest the presence of spectral markers for age identification from skin samples. Some of them appeared as authentic "biological clocks" for the apparent exactness with which they are related to age. Our spectroscopic approach yields clear compositional information of protein folding and crystallization of lipid structures, which can lead to a precise identification of age from infants to adults. Once statistically validated, these parameters might be used to link vibrational aspects at the molecular scale for practical forensic purposes. PMID:26112367

  13. Raman spectroscopy of human skin: looking for a quantitative algorithm to reliably estimate human age

    NASA Astrophysics Data System (ADS)

    Pezzotti, Giuseppe; Boffelli, Marco; Miyamori, Daisuke; Uemura, Takeshi; Marunaka, Yoshinori; Zhu, Wenliang; Ikegaya, Hiroshi

    2015-06-01

    The possibility of examining soft tissues by Raman spectroscopy is challenged in an attempt to probe human age for the changes in biochemical composition of skin that accompany aging. We present a proof-of-concept report for explicating the biophysical links between vibrational characteristics and the specific compositional and chemical changes associated with aging. The actual existence of such links is then phenomenologically proved. In an attempt to foster the basics for a quantitative use of Raman spectroscopy in assessing aging from human skin samples, a precise spectral deconvolution is performed as a function of donors' ages on five cadaveric samples, which emphasizes the physical significance and the morphological modifications of the Raman bands. The outputs suggest the presence of spectral markers for age identification from skin samples. Some of them appeared as authentic "biological clocks" for the apparent exactness with which they are related to age. Our spectroscopic approach yields clear compositional information of protein folding and crystallization of lipid structures, which can lead to a precise identification of age from infants to adults. Once statistically validated, these parameters might be used to link vibrational aspects at the molecular scale for practical forensic purposes.

  14. Characterization of geometrical factors for quantitative angle-resolved photoelectron spectroscopy

    SciTech Connect

    Martinez, Eugenie; Herrera-Gomez, Alberto; Allain, Mickael; Renault, Olivier; Faure, Alain; Chabli, Amal; Bertin, Francois

    2012-07-15

    For conventional angle-resolved x-ray photoelectron spectroscopy (ARXPS), the area under the core-level peaks depends mainly on the in-depth distribution of chemical species at the top surface of a specimen. But the x-ray photoelectron spectroscopy (XPS) intensity is also affected by tool-related geometrical factors such as the shape of the x-ray beam, the spectrometer analysis volume, and the manipulator rotation axis. Data analysis is therefore typically based on normalization with respect to the signal from the substrate. Here, we present an original method to perform quantitative ARXPS without normalization, involving evaluation of these geometrical factors. The method is illustrated for a multiprobe XPS system using a methodology based on a specific software (XPSGeometry{sup Registered-Sign }), but is a general process that can be adapted to all types of XPS equipment, even those not specifically designed for ARXPS. In that case, this method enables bringing the sample as close as possible to the manipulator axis of rotation in order to perform automatic acquisitions.

  15. [Quantitative measurement of induced skin reddening using optical reflection spectroscopy--methodology and clinical application].

    PubMed

    Smesny, S; Riemann, S; Riehemann, S; Bellemann, M E; Sauer, H

    2001-10-01

    Optical reflection spectroscopy is a simple and quick method for the quantification of colour intensity, and is thus suitable for the determination of changes in skin reddening (erythema) due to local vasodilatation. To quantify the time course of this erythema, the oxyhaemoglobin absorption double peak with maxima at 542 and 577 nm is an appropriate parameter. A compact handheld optical spectrometer makes the technique applicable to clinical use, an example being the niacin patch test described herein. This noninvasive test provides information about the cell membrane metabolism via the skin flush induced by niacin (vitamin B3) and mediated by prostaglandin. The aim of this study was to adapt optical reflection spectroscopy to the requirements of the clinical niacin patch test. To that end, we investigated 60 healthy volunteers. Analysis of the spectroscopic data with regard to physiological covariables of niacin sensitivity revealed faster and more intense erythema in females--a gender effect that to our knowledge has not previously been reported. In the light of these results, the findings of other researchers based on semi-quantitative test methods should be reassessed, with consideration given to the gender effect. PMID:11721583

  16. Identification and quantitative determination of lignans in Cedrus atlantica resins using 13C NMR spectroscopy.

    PubMed

    Nam, Anne-Marie; Paoli, Mathieu; Castola, Vincent; Casanova, Joseph; Bighelli, Ange

    2011-03-01

    Identification and quantitative determination of individual components of resin collected on the trunk of 28 Cedrus atlantica trees, grown in Corsica, has been carried out using 13C NMR spectroscopy. Eight resin acids bearing either the pimarane or abietane skeleton, two monoterpene hydrocarbons and four oxygenated neutral diterpenes have been identified, as well as three lignans, scarcely found in resins. Three groups could be distinguished within the 28 resin samples. The nine samples of Group I had their composition dominated by diterpene acids (33.7-45.8%), with abietic acid (6.2-18.7%) and isopimaric acid (5.1-12.6%) being the major components. The four samples of Group II contained resin acids (main components) and lignans in moderate amounts (up to 10.3%). Conversely, lignans (38.8-63.8%) were by far the major components of the 15 samples of Group III. Depending on the sample, the major component was pinoresinol (18.1-38.9%), lariciresinol (17.2-33.7%) or lariciresinol 9'-acetate (16.9-29.1%). Finally, due to the high biological interest in lignans, a rapid procedure, based on 1H NMR spectroscopy, was developed for quantification of lignans in resins of C. atlantica. PMID:21485279

  17. 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.

  18. Terahertz time-domain spectroscopy and quantitative analysis of metal gluconates.

    PubMed

    Li, Shaoxian; Yang, Jingqi; Zhao, Hongwei; Yang, Na; Jing, Dandan; Zhang, Jianbing; Li, Qingnuan; Han, Jiaguang

    2015-01-01

    A series of metal gluconates (Na(+), K(+), Mg(2+), Ca(2+), Fe(2+), Cu(2+), and Zn(2+)) were investigated by terahertz (THz) time-domain spectroscopy. The absorption coefficients and refractive indices of the samples were obtained in the frequency range of 0.5-2.6 THz. The gluconates showed distinct THz characteristic fingerprints, and the dissimilarities reflect their different structures, hydrogen-bond networks, and molecular interactions. In addition, some common features were observed among these gluconates, and the similarities probably come from the similar carbohydrate anion group. The X-ray powder diffraction measurements of these metal gluconates were performed, and the copper(II) gluconate was found to be amorphous, corresponding to the monotonic increase feature in the THz absorption spectrum. The results suggest that THz spectroscopy is sensitive to molecular structure and physical form. Binary and ternary mixtures of different gluconates were quantitatively analyzed based on the Beer-Lambert law. A chemical map of a tablet containing calcium D-gluconate monohydrate and α-lactose in the polyethylene host was obtained by THz imaging. The study shows that THz technology is a useful tool in pharmaceutical research and quality control applications. PMID:25506686

  19. Quantitative Analysis of Mg in Pipeline Dirt Based on Laser-Induced Breakdown Spectroscopy

    NASA Astrophysics Data System (ADS)

    Wang, Shaolong; Wang, Yangen; Chen, Shanjun; Chen, Qi

    2015-08-01

    In order to maintain the pipeline better and remove the dirt more effectively, it was necessary to analyze the contents of elements in dirt. Mg in soil outside of the pipe and the dirt inside of the pipe was quantitatively analyzed and compared by using the laser-induced breakdown spectroscopy (LIBS). Firstly, Mg was quantitatively analyzed on the basis of Mg I 285.213 nm by calibration curve for integrated intensity and peak intensity of the spectrum before and after subtracting noise, respectively. Then calibration curves on the basis of Mg II 279.553 nm and Mg II 280.270 nm were analyzed. The results indicated that it is better to use integrated intensity after subtracting noise of the spectrum line with high relative intensity to make the calibration curve. supported partly by the Natural Science Foundation of Hubei Province, China (No. 2012FFB00105) and partly by the Science Research Program of Education Department of Hubei Province, China (No. B2013288)

  20. Quantitative Surface Chirality Detection with Sum Frequency Generation Vibrational Spectroscopy: Twin Polarization Angle Approach

    SciTech Connect

    Wei, Feng; Xu, Yanyan; Guo, Yuan; Liu, Shi-lin; Wang, Hongfei

    2009-12-27

    Here we report a novel twin polarization angle (TPA) approach in the quantitative chirality detection with the surface sum-frequency generation vibrational spectroscopy (SFG-VS). Generally, the achiral contribution dominates the surface SFG-VS signal, and the pure chiral signal is usually two or three orders of magnitude smaller. Therefore, it has been difficult to make quantitative detection and analysis of the chiral contributions to the surface SFG- VS signal. In the TPA method, by varying together the polarization angles of the incoming visible light and the sum frequency signal at fixed s or p polarization of the incoming infrared beam, the polarization dependent SFG signal can give not only direct signature of the chiral contribution in the total SFG-VS signal, but also the accurate measurement of the chiral and achiral components in the surface SFG signal. The general description of the TPA method is presented and the experiment test of the TPA approach is also presented for the SFG-VS from the S- and R-limonene chiral liquid surfaces. The most accurate degree of chiral excess values thus obtained for the 2878 cm? spectral peak of the S- and R-limonene liquid surfaces are (23.70.4)% and ({25.41.3)%, respectively.

  1. An artificial neural network approach to laser-induced breakdown spectroscopy quantitative analysis

    NASA Astrophysics Data System (ADS)

    D'Andrea, Eleonora; Pagnotta, Stefano; Grifoni, Emanuela; Lorenzetti, Giulia; Legnaioli, Stefano; Palleschi, Vincenzo; Lazzerini, Beatrice

    2014-09-01

    The usual approach to laser-induced breakdown spectroscopy (LIBS) quantitative analysis is based on the use of calibration curves, suitably built using appropriate reference standards. More recently, statistical methods relying on the principles of artificial neural networks (ANN) are increasingly used. However, ANN analysis is often used as a black box system and the peculiarities of the LIBS spectra are not exploited fully. An a priori exploration of the raw data contained in the LIBS spectra, carried out by a neural network to learn what are the significant areas of the spectrum to be used for a subsequent neural network delegated to the calibration, is able to throw light upon important information initially unknown, although already contained within the spectrum. This communication will demonstrate that an approach based on neural networks specially taylored for dealing with LIBS spectra would provide a viable, fast and robust method for LIBS quantitative analysis. This would allow the use of a relatively limited number of reference samples for the training of the network, with respect to the current approaches, and provide a fully automatizable approach for the analysis of a large number of samples.

  2. [Qualitative-Quantitative Analysis of Rice Bran Oil Adulteration Based on Laser Near Infrared Spectroscopy].

    PubMed

    Tu, Bin; Song, Zhi-qiang; Zheng, Xiao; Zeng, Lu-lu; Yin, Cheng; He, Dong-ping; Qi, Pei-shi

    2015-06-01

    The purpose of this study is mainly to have qualitative-quantitative analysis on the adulteration in rice bran oil by near-infrared spectroscopy analytical technology combined with chemo metrics methods. The author configured 189 adulterated oil samples according to the different mass ratios by selecting rice bran oil as base oil and choosing soybean oil, corn oil, colza oil, and waste oil of catering industry as adulterated oil. Then, the spectral data of samples was collected by using near-infrared spectrometer, and it was pre-processed through the following methods, including without processing, Multiplicative Scatter Correction(MSC), Orthogonal Signal Correction(OSC), Standard Normal Variate and Standard Normal Variate transformation DeTrending(SNV_DT). Furthermore, this article extracted characteristic wavelengths of the spectral datum from the pre-processed date by Successive Projections Algorithm(SPA), established qualitatively classified calibration methods of adulterated oil through classification method of Support Vector Machine(SVM), optimized model parameters(C, g) by Mesh Search Algorithm and determined the optimal process condition. In extracting characteristic wavelengths of the spectral datum from pretreatment by Backward interval Partial Least Squares(BiPLS) and SPA, quantitatively classified calibration models of adulterated oil through Partial Least Squares(PLS) and Support Vector Machine Regression(SVR) was established respectively. In the end, the author optimized the combination of model parameters(C, g) by Mesh Search Algorithm and determined the optimal parameter model. According to the analysis, the accuracy of prediction set and calibration set for SVC model reached 95% and 100% respectively. Compared with the prediction of the adulteration oil content of rice bran oil which was established by the PLS model, the SVR model is the better one, although both of them could implement the content prediction. Furthermore, the correlation coefficient R is above 0.99 and the Root Mean Square Error (MSE) is below 5.55 x 10(-4). The results show that the near-infrared spectroscopy technology is effective in qualitative-quantitative analysis on the adulteration of rice bran oil. And the method is applicable to analyze adulteration in other oils. PMID:26601363

  3. A Quantitative Near-Infrared Spectroscopy Study: A Decrease in Cerebral Hemoglobin Oxygenation in Alzheimer's Disease and Mild Cognitive Impairment

    ERIC Educational Resources Information Center

    Arai, Heii; Takano, Maki; Miyakawa, Koichi; Ota, Tsuneyoshi; Takahashi, Tadashi; Asaka, Hirokazu; Kawaguchi, Tsuneaki

    2006-01-01

    A newly developed quantitative near-infrared spectroscopy (NIRS) system was used to measure changes in cortical hemoglobin oxygenation during the Verbal Fluency Task in 32 healthy controls, 15 subjects with mild cognitive impairment (MCI), and 15 patients with Alzheimer's disease (AD). The amplitude of changes in the waveform, which was

  4. Quantitative elemental detection of size-segregated particles using laser-induced breakdown spectroscopy

    NASA Astrophysics Data System (ADS)

    Wang, Zhen Zhen; Deguchi, Yoshihiro; Kuwahara, Masakazu; Taira, Takuya; Zhang, Xiao Bo; Yan, Jun Jie; Liu, Ji Ping; Watanabe, Hiroaki; Kurose, Ryoichi

    2013-09-01

    In order to simulate coal combustion and develop optimal and stable boiler control systems in real power plants, it is imperative to obtain the detailed information in coal combustion processes as well as to measure species contents in fly ash, which should be controlled and analyzed for enhancing boiler efficiency and reducing environmental pollution. The fly ash consists of oxides (SiO2, Al2O3, Fe2O3, CaO, and so on), unburned carbon, and other minor elements. Recently laser-induced breakdown spectroscopy (LIBS) technique has been applied to coal combustion and other industrial fields because of the fast response, high sensitivity, real-time and non-contact features. In these applications it is important to measure controlling factors without any sample preparation to maintain the real-time measurement feature. The relation between particle content and particle diameter is also one of the vital researches, because compositions of particles are dependent on their diameter. In this study, we have detected the contents of size-segregated particles using LIBS. Particles were classified by an Anderson cascade impactor and their contents were measured using the output of 1064 nm YAG laser, a spectrograph and an ICCD camera. The plasma conditions such as plasma temperature are dependent on the size of particles and these effects must be corrected to obtain quantitative information. The plasma temperature was corrected by the emission intensity ratio from the same atom. Using this correction method, the contents of particles can be measured quantitatively in fixed experimental parameters. This method was applied to coal and fly ash from a coal-fired burner to measure unburned carbon and other contents according to the particle diameter. The acquired results demonstrate that the LIBS technique is applicable to measure size-segregated particle contents in real time and this method is useful for the analysis of coal combustion and its control because of its sensitive and fast analysis features.

  5. Quantitative FT-IR spectroscopy of gypsum raw material for industry

    NASA Astrophysics Data System (ADS)

    Schwendtner, K.; Libowitzky, E.; Gtzinger, M. A.; Koss, S.

    2003-04-01

    Today quality control (QC) is a big issue for being competitive in the gypsum industry. Knowledge and understanding of the raw material help to enhance the quality and permanence of products. Therefore a rapid, precise and user-friendly FT-IR spectroscopic method for quantitative analysis of gypsum, anhydrite, magnesite and dolomite from the gypsum deposit of Puchberg, Austria is being developed. There are decisive advantages of FT-IR spectroscopy compared to thermogravimetric methods (TG, DTA, DSC) or XRD, which are commonly used for QC, e.g. it is frequently available in industry labs and a spectrum can be obtained in a few minutes, with a minimum of sample preparation. The effects of particle size and ratio of dilution with KBr were investigated in transmission mode, using KBr pellets, as well as in diffuse reflexion mode. Little differences in particle size lead to enormous differences in peak height in transmission mode, but show only little effects in diffuse reflexion. The small amounts of sample used in KBr pellets (e.g. 2 mg sample : 500 mg KBr) also turned out to be disadvantageous, just like the time consuming sample preparation. Measurements in diffuse reflexion with a sample to KBr ratio of 1:10 show promising results for use in standardization, whereas higher dilutions hardly improve the quality, and ratios of 1:5 still show components of specular reflection. The calibration model for quantitative analysis is being constructed measuring various defined mixtures of >98% pure natural minerals (gypsum, magnesite, dolomite), and synthetic materials (anhydrite). The latter was obtained by heating gypsum at 350^oC for 10 h. The synthetic material was chosen, because natural material was not available in sufficient amounts with high purity. The IR method is compared with results achieved with XRD-Rietveld and thermogravimetric methods. Advantages of chemometrical software based on multivariate statistical techniques will be investigated and compared with standard techniques using simple peak fitting methods.

  6. Quantitative measurement of AMS and orange mixtures by terahertz time-domain spectroscopy

    NASA Astrophysics Data System (ADS)

    Wang, Qiang; Ma, Yehao; Wang, Xiaowei

    2012-06-01

    Terahertz time domain spectroscopy (THz-TDS) is a new kind of nondestructive detection method, frequency of terahertz wave spans from a few tens of GHz to several THz, which is used to detect material because of its strong identification, it can supply rich vibration information caused by intermolecular and large intra-molecular. Ammonium sulfamate (AMS) is a kind of herbicide, it has special value for many woody plants, which can prevent annual weeds. The excess use of pesticide is a huge threaten for human health in recent years, thus the research on detection of pesticide has absolutely important meaning, in this paper, pure AMS and mixture samples of AMS and orange are measured using THz-TDS, and their absorption coefficient are calculated by the model, which is put forward based on Fresnel equation. We qualitatively analyze the absorption coefficient spectra of pure AMS, which is useful for us to identify the pesticide in agriculture products. Meanwhile, we measured 14 mixture samples of AMS and orange, the weight ratio of mixtures are from 0% to 59.9%. Nine samples are considered as calibration set and the other five samples are regarded as prediction set, to quantitatively analyze the concentration of AMS by the partial least squares (PLS), the result shows that the prediction error is less then 4.5%, in addition, the relationship of the average absorption and weight ratio are absolutely linear. The experiment demonstrates that THz-TDS is promising and efficient to quantitatively detect the component of mixtures, and it has important reference value for the detection of pesticide in agriculture food.

  7. Hypoxic encephalopathy after near-drowning studied by quantitative 1H-magnetic resonance spectroscopy.

    PubMed

    Kreis, R; Arcinue, E; Ernst, T; Shonk, T K; Flores, R; Ross, B D

    1996-03-01

    Early prediction of outcome after global hypoxia of the brain requires accurate determination of the nature and extent of neurological injury and is cardinal for patient management. Cerebral metabolites of gray and white matter were determined sequentially after near-drowning using quantitative 1H nuclear magnetic resonance spectroscopy (MRS) in 16 children. Significant metabolite abnormalities were demonstrated in all patients compared with their age-matched normal controls. Severity of brain damage was quantified from metabolite concentrations and ratios. Loss of N-acetylaspartate, a putative neuronal marker, from gray matter preceded that observed in white matter and was more severe. Total creatine decreased, while lactate and glutamine/glutamate concentrations increased. Changes progressed with time after injury. A spectroscopic prognosis index distinguished between good outcome (n = 5) and poor outcome (n = 11) with one false negative (bad outcome after borderline MRS result) and no false positive results (100% specificity). The distinction was made with 90% sensitivity early (after 48 h) and became 100% later (by days 3 and 4). This compared with 50-75% specificity and 70-100% sensitivity based upon single clinical criteria. MRS performed sequentially in occipital gray matter provides useful objective information which can significantly enhance the ability to establish prognosis after near-drowning. PMID:8636425

  8. Quantitative analysis and detection of adulteration in pork using near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Fan, Yuxia; Cheng, Fang; Xie, Lijuan

    2010-04-01

    Authenticity is an important food quality criterion. Rapid methods for confirming authenticity or detecting adulteration are increasingly demanded by food processors and consumers. Near infrared (NIR) spectroscopy has been used to detect economic adulteration in pork . Pork samples were adulterated with liver and chicken in 10% increments. Prediction and quantitative analysis were done using raw data and pretreatment spectra. The optimal prediction result was achieved by partial least aquares(PLS) regression with standard normal variate(SNV) pretreatment for pork adulterated with liver samples, and the correlation coefficient(R value), the root mean square error of calibration(RMSEC) and the root mean square error of prediction (RMSEP) were 0.97706, 0.0673 and 0.0732, respectively. The best model for pork meat adulterated with chicken samples was obtained by PLS with the raw spectra, and the correlation coefficient(R value), RMSEP and RMSEC were 0.98614, 0.0525, and 0.122, respectively. The result shows that NIR technology can be successfully used to detect adulteration in pork meat adulterated with liver and chicken.

  9. Quantitative estimation of carbonation and chloride penetration in reinforced concrete by laser-induced breakdown spectroscopy

    NASA Astrophysics Data System (ADS)

    Eto, Shuzo; Matsuo, Toyofumi; Matsumura, Takuro; Fujii, Takashi; Tanaka, Masayoshi Y.

    2014-11-01

    The penetration profile of chlorine in a reinforced concrete (RC) specimen was determined by laser-induced breakdown spectroscopy (LIBS). The concrete core was prepared from RC beams with cracking damage induced by bending load and salt water spraying. LIBS was performed using a specimen that was obtained by splitting the concrete core, and the line scan of laser pulses gave the two-dimensional emission intensity profiles of 100 80 mm2 within one hour. The two-dimensional profile of the emission intensity suggests that the presence of the crack had less effect on the emission intensity when the measurement interval was larger than the crack width. The chlorine emission spectrum was measured without using the buffer gas, which is usually used for chlorine measurement, by collinear double-pulse LIBS. The apparent diffusion coefficient, which is one of the most important parameters for chloride penetration in concrete, was estimated using the depth profile of chlorine emission intensity and Fick's law. The carbonation depth was estimated on the basis of the relationship between carbon and calcium emission intensities. When the carbon emission intensity was statistically higher than the calcium emission intensity at the measurement point, we determined that the point was carbonated. The estimation results were consistent with the spraying test results using phenolphthalein solution. These results suggest that the quantitative estimation by LIBS of carbonation depth and chloride penetration can be performed simultaneously.

  10. ATR-FTIR spectroscopy and quantitative multivariate analysis of paints and coating materials.

    PubMed

    Hayes, Philippa Alice; Vahur, Signe; Leito, Ivo

    2014-12-10

    The applicability of ATR-FTIR spectroscopy with partial least squares (PLS) data analysis was evaluated for quantifying the components of mixtures of paint binding media and pigments, and alkyd resins. PLS methods were created using a number of standard mixtures. Validation and measurement uncertainty estimation was carried out. Binary, ternary and quaternary mixtures of several common binding media and pigments were quantified, with standard measurement uncertainties in most cases below 3g/100g. Classes of components - aromatic anhydrides and alcohols - used in alkyd resin synthesis were also successfully quantified, with standard uncertainties in the range of 2-3g/100g. This is a more demanding application because in alkyd resins aromatic anhydrides and alcohols have reacted to form a polyester, and are not present in their original forms. Once a PLS method has been calibrated, analysis time and cost are significantly reduced from typical quantitative methods such as GC/MS. This is beneficial in the case of routine analysis where the components are known. PMID:24945861

  11. ATR-FTIR spectroscopy and quantitative multivariate analysis of paints and coating materials

    NASA Astrophysics Data System (ADS)

    Hayes, Philippa Alice; Vahur, Signe; Leito, Ivo

    2014-12-01

    The applicability of ATR-FTIR spectroscopy with partial least squares (PLS) data analysis was evaluated for quantifying the components of mixtures of paint binding media and pigments, and alkyd resins. PLS methods were created using a number of standard mixtures. Validation and measurement uncertainty estimation was carried out. Binary, ternary and quaternary mixtures of several common binding media and pigments were quantified, with standard measurement uncertainties in most cases below 3 g/100 g. Classes of components - aromatic anhydrides and alcohols - used in alkyd resin synthesis were also successfully quantified, with standard uncertainties in the range of 2-3 g/100 g. This is a more demanding application because in alkyd resins aromatic anhydrides and alcohols have reacted to form a polyester, and are not present in their original forms. Once a PLS method has been calibrated, analysis time and cost are significantly reduced from typical quantitative methods such as GC/MS. This is beneficial in the case of routine analysis where the components are known.

  12. Broadband reflectance spectroscopy for establishing a quantitative metric of vascular leak using the Miles assay

    NASA Astrophysics Data System (ADS)

    McMurdy, John; Reichner, Jonathan; Mathews, Zara; Markey, Mary; Intwala, Sunny; Crawford, Gregory

    2009-09-01

    Monitoring the physiological effects of biological mediators on vascular permeability is important for identifying potential targets for antivascular leak therapy. This therapy is relevant to treatments for pulmonary edema and other disorders. Current methods of quantifying vascular leak are in vitro and do not allow repeated measurement of the same animal. Using an in vivo diffuse reflectance optical method allows pharmacokinetic analysis of candidate antileak molecules. Here, vascular leak is assessed in mice and rats by using the Miles assay and introducing irritation both topically using mustard oil and intradermally using vascular endothelial growth factor (VEGF). The severity of the leak is assessed using broadband diffuse reflectance spectroscopy with a fiber reflectance probe. Postprocessing techniques are applied to extract an artificial quantitative metric of leak from reflectance spectra at vascular leak sites on the skin of the animal. This leak metric is calculated with respect to elapsed time from irritation in both mustard oil and VEGF treatments on mice and VEGF treatments on rats, showing a repeatable increase in leak metric with leak severity. Furthermore, effects of pressure on the leak metric are observed to have minimal effect on the reflectance spectra, while spatial positioning showed spatially nonuniform leak sites.

  13. Quantitative identification of metastable magnesium carbonate minerals by solid-state 13C NMR spectroscopy.

    PubMed

    Moore, Jeremy K; Surface, J Andrew; Brenner, Allison; Wang, Louis S; Skemer, Philip; Conradi, Mark S; Hayes, Sophia E

    2015-01-01

    In the conversion of CO2 to mineral carbonates for the permanent geosequestration of CO2, there are multiple magnesium carbonate phases that are potential reaction products. Solid-state (13)C NMR is demonstrated as an effective tool for distinguishing magnesium carbonate phases and quantitatively characterizing magnesium carbonate mixtures. Several of these mineral phases include magnesite, hydromagnesite, dypingite, and nesquehonite, which differ in composition by the number of waters of hydration or the number of crystallographic hydroxyl groups. These carbonates often form in mixtures with nearly overlapping (13)C NMR resonances which makes their identification and analysis difficult. In this study, these phases have been investigated with solid-state (13)C NMR spectroscopy, including both static and magic-angle spinning (MAS) experiments. Static spectra yield chemical shift anisotropy (CSA) lineshapes that are indicative of the site-symmetry variations of the carbon environments. MAS spectra yield isotropic chemical shifts for each crystallographically inequivalent carbon and spin-lattice relaxation times, T1, yield characteristic information that assist in species discrimination. These detailed parameters, and the combination of static and MAS analyses, can aid investigations of mixed carbonates by (13)C NMR. PMID:25437754

  14. Quantitative determination of sulfur content in concrete with laser-induced breakdown spectroscopy

    NASA Astrophysics Data System (ADS)

    Weritz, F.; Ryahi, S.; Schaurich, D.; Taffe, A.; Wilsch, G.

    2005-08-01

    Laser-induced breakdown spectroscopy has been employed for the investigation of the sulfur content of concrete. Sulfur compounds are a natural but minor component in building materials. The ingress of sulfates or sulfuric acid constitutes a major risk of chemical aggression for concrete. There is a need for a fast method, which can be used on-site and is able to investigate a wide range of different measuring points, so that damages can be characterized. For quantitative determination the sulfur spectral line at 921.3 nm is used. The optimum ambient atmosphere has been determined by comparison of measurements accomplished under air, argon and helium atmosphere. Reference samples have been produced and calibration curves have been determined, the results of LIBS measurements are compared with results from chemical analysis. Defining a limit for the intensity ratio of a calcium and a oxygen spectral line can reduce the influence of the heterogeneity of the material, so that only spectra with a high amount of cementitious material are evaluated. Depth profiles and spatial resolved sulfur distributions are presented measured on concrete cores originating from a highly sulfate contaminated clarifier.

  15. Quantitative analysis of metformin in antidiabetic tablets by laser-induced breakdown spectroscopy

    NASA Astrophysics Data System (ADS)

    Contreras, U.; Ornelas-Soto, N.; Meneses-Nava, M. A.; Barbosa-Garca, O.; Lpez-de-Alba, P. L.; Lpez-Martnez, L.

    2011-09-01

    Nowadays the production of counterfeit and low quality drugs affects human health and generates losses to pharmaceutical industries and tax revenue losses to government. Currently there are several methods for pharmaceutical product analysis; nevertheless, most of them depend on complex and time consuming steps such as sample preparation. In contrast to conventional methods, Laser-induced breakdown spectroscopy (LIBS) is evaluated as a potential analytical technique for the rapid screening and quality control of anti-diabetic solid formulations. In this paper authors propose a simple method to analyze qualitatively and quantitatively Active Pharmaceutical Ingredients (APIs) such as Metformin hydrochloride. The authors used ten nanosecond duration pulses (FWHM) from a Nd:YAG laser produces the induced breakdown for the analysis. Light is collected and focused into a Cerny-Turner spectrograph and dispersed into an ICCD camera for its detection. We used atomic emissions from Chlorine atoms present only in APIs as analyte signal. The analysis was improved using Bromine as internal standard. Linear calibration curves from synthetic samples were prepared achieving linearity higher than 99%. Our results were compared with HPLC results and validation was performed by statistical methods. The validation analysis suggests that both methods have no significant differences i.e., the proposed method can be implemented for monitoring the pharmaceutical production process in-situ in real time or for inspection and recognition of authenticity.

  16. Quantitative assessment of hydrocarbon contamination in soil using reflectance spectroscopy: a "multipath" approach.

    PubMed

    Schwartz, Guy; Ben-Dor, Eyal; Eshel, Gil

    2013-11-01

    Petroleum hydrocarbons are contaminants of great significance. The commonly used analytic method for assessing total petroleum hydrocarbons (TPH) in soil samples is based on extraction with 1,1,2-Trichlorotrifluoroethane (Freon 113), a substance prohibited to use by the Environmental Protection Agency. During the past 20 years, a new quantitative methodology that uses the reflected radiation of solids has been widely adopted. By using this approach, the reflectance radiation across the visible, near infrared-shortwave infrared region (400-2500 nm) is modeled against constituents determined using traditional analytic chemistry methods and then used to predict unknown samples. This technology is environmentally friendly and permits rapid and cost-effective measurements of large numbers of samples. Thus, this method dramatically reduces chemical analytical costs and secondary pollution, enabling a new dimension of environmental monitoring. In this study we adapted this approach and developed effective steps in which hydrocarbon contamination in soils can be determined rapidly, accurately, and cost effectively solely from reflectance spectroscopy. Artificial contaminated samples were analyzed chemically and spectrally to form a database of five soils contaminated with three types of petroleum hydrocarbons (PHCs), creating 15 datasets of 48 samples each at contamination levels of 50-5000 wt% ppm (parts per million). A brute force preprocessing approach was used by combining eight different preprocessing techniques with all possible datasets, resulting in 120 different mutations for each dataset. The brute force was done based on an innovative computing system developed for this study. A new parameter for evaluating model performance scoring (MPS) is proposed based on a combination of several common statistical parameters. The effect of dividing the data into training validation and test sets on modeling accuracy is also discussed. The results of this study clearly show that predicting TPH levels at low concentrations in selected soils at high precision levels is viable. Dividing a dataset into training, validation, and test groups affects the modeling process, and different preprocessing methods, alone or in combination, need to be selected based on soil type and PHC type. MPS was found to be a better parameter for selecting the best performing model than ratio of prediction to deviation, yielding models with the same performance but less complicated and more stable. The use of the "all possibilities" system proved to be mandatory for efficient optimal modeling of reflectance spectroscopy data. PMID:24160885

  17. Final Report: Investigation of Polarization Spectroscopy and Degenerate Four-Wave Mixing for Quantitative Concentration Measurements

    SciTech Connect

    Robert P. Lucht

    2005-03-09

    Laser-induced polarization spectroscopy (LIPS), degenerate four-wave mixing (DFWM), and electronic-resonance-enhanced (ERE) coherent anti-Stokes Raman scattering (CARS) are techniques that shows great promise for sensitive measurements of transient gas-phase species, and diagnostic applications of these techniques are being pursued actively at laboratories throughout the world. However, significant questions remain regarding strategies for quantitative concentration measurements using these techniques. The primary objective of this research program is to develop and test strategies for quantitative concentration measurements in flames and plasmas using these nonlinear optical techniques. Theoretically, we are investigating the physics of these processes by direct numerical integration (DNI) of the time-dependent density matrix equations that describe the wave-mixing interaction. Significantly fewer restrictive assumptions are required when the density matrix equations are solved using this DNI approach compared with the assumptions required to obtain analytical solutions. For example, for LIPS calculations, the Zeeman state structure and hyperfine structure of the resonance and effects such as Doppler broadening can be included. There is no restriction on the intensity of the pump and probe beams in these nonperturbative calculations, and both the pump and probe beam intensities can be high enough to saturate the resonance. As computer processing speeds have increased, we have incorporated more complicated physical models into our DNI codes. During the last project period we developed numerical methods for nonperturbative calculations of the two-photon absorption process. Experimentally, diagnostic techniques are developed and demonstrated in gas cells and/or well-characterized flames for ease of comparison with model results. The techniques of two-photon, two-color H-atom LIPS and three-laser ERE CARS for NO and C{sub 2}H{sub 2} were demonstrated during the project period, and nonperturbative numerical models of both of these techniques were developed. In addition, we developed new single-mode, injection-seeded optical parametric laser sources (OPLSs) that will be used to replace multi-mode commercial dye lasers in our experimental measurements. The use of single-mode laser radiation in our experiments will increase significantly the rigor with which theory and experiment are compared.

  18. Infrared Spectroscopy as a Versatile Analytical Tool for the Quantitative Determination of Antioxidants in Agricultural Products, Foods and Plants

    PubMed Central

    Cozzolino, Daniel

    2015-01-01

    Spectroscopic methods provide with very useful qualitative and quantitative information about the biochemistry and chemistry of antioxidants. Near infrared (NIR) and mid infrared (MIR) spectroscopy are considered as powerful, fast, accurate and non-destructive analytical tools that can be considered as a replacement of traditional chemical analysis. In recent years, several reports can be found in the literature demonstrating the usefulness of these methods in the analysis of antioxidants in different organic matrices. This article reviews recent applications of infrared (NIR and MIR) spectroscopy in the analysis of antioxidant compounds in a wide range of samples such as agricultural products, foods and plants. PMID:26783838

  19. Lower frequency region mid-infrared spectroscopy by chirped pulse upconversion

    NASA Astrophysics Data System (ADS)

    Zhu, Jingyi; Mathes, Tilo; Stahl, Andreas D.; Kennis, John T. M.; Groot*, Marie Louise

    2013-03-01

    UV/visible pump, mid-IR probe spectroscopy measurements based on the chirped upconversion method were expanded to the frequency region below 1800cm-1 with the nonlinear optical crystal AgGaGeS4. Pump-probe experiments were demonstrated with GaAs and the photoreceptor protein Slr1694.

  20. Quantitative index of arbitrary molar concentration for coherent anti-Stoke Raman scattering (CARS) spectroscopy and microscopy.

    PubMed

    Mikami, Hideharu; Shiozawa, Manabu; Shirai, Masataka; Watanabe, Koichi

    2015-02-23

    We propose a simple quantitative index for coherent anti-Stoke Raman scattering (CARS) spectroscopy and microscopy. Unlike previous similar indices, it can be applied to samples with arbitrary molar concentration, and it is robust against environmental change. Concentrations of aqueous hydrogen peroxide solution and lipid concentration distribution in a live murine adipocyte were successfully quantified by the new index. The index can be obtained in a broad range of CARS setups and it is readily applicable to quantitative CARS microscopy for deep inspection of samples such as biological specimens. PMID:25836561

  1. Cancer therapy prognosis using quantitative ultrasound spectroscopy and a kernel-based metric

    NASA Astrophysics Data System (ADS)

    Gangeh, Mehrdad J.; Hashim, Amr; Giles, Anoja; Czarnota, Gregory J.

    2014-03-01

    In this study, a kernel-based metric based on the Hilbert-Schmidt independence criterion (HSIC) is proposed in a computer-aided-prognosis system to monitor cancer therapy effects. In order to induce tumour cell death, sarcoma xenograft tumour-bearing mice were injected with microbubbles followed by ultrasound and X-ray radiation therapy successively as a new anti-vascular treatment. High frequency (central frequency 30 MHz) ultrasound imaging was performed before and at different times after treatment and using spectroscopy, quantitative ultrasound (QUS) parametric maps were derived from the radiofrequency (RF) signals. The intensity histogram of midband fit parametric maps was computed to represent the pre- and post-treatment images. Subsequently, the HSIC-based metric between preand post-treatment samples were computed for each animal as a measure of distance between the two distributions. The HSIC-based metrics computes the distance between two distributions in a reproducing kernel Hilbert space (RKHS), meaning that by using a kernel, the input vectors are non-linearly mapped into a different, possibly high dimensional feature space. Computing the population means in this new space, enhanced group separability (compared to, e.g., Euclidean distance in the original feature space) is ideally obtained. The pre- and post-treatment parametric maps for each animal were thus represented by a dissimilarity measure, in which a high value of this metric indicated more treatment effect on the animal. It was shown in this research that this metric has a high correlation with cell death and if it was used in supervised learning, a high accuracy classification was obtained using a k-nearest-neighbor (k-NN) classifier.

  2. Quantitative Determination of Dielectric Thin-Film Properties Using Infrared Emission Spectroscopy

    SciTech Connect

    Franke, J.E.; Haaland, D.M.; Niemczyk, T.M.; Zhang, S.

    1998-10-14

    We have completed an experimental study to investigate the use of infrared emission spectroscopy (IRES) for the quantitative analysis of borophosphosilicate glass (BPSG) thin films on silicon monitor wafers. Experimental parameters investigated included temperatures within the range used in the microelectronics industry to produce these films; hence the potential for using the IRES technique for real-time monitoring of the film deposition process has been evaluated. The film properties that were investigated included boron content, phosphorus content, film thickness, and film temperature. The studies were conducted over two temperature ranges, 125 to 225 *C and 300 to 400 *C. The later temperature range includes realistic processing temperatures for the chemical vapor deposition (CVD) of the BPSG films. Partial least squares (PLS) multivariate calibration methods were applied to spectral and film property calibration data. The cross-validated standard errors of prediction (CVSEP) fi-om the PLS analysis of the IRES spectraof21 calibration samples each measured at 6 temperatures in the 300 to 400 "C range were found to be 0.09 wt. `?40 for B, 0.08 wt. `%0 for P, 3.6 ~m for film thickness, and 1.9 *C for temperature. By lowering the spectral resolution fi-om 4 to 32 cm-l and decreasing the number of spectral scans fi-om 128 to 1, we were able to determine that all the film properties could be measured in less than one second to the precision required for the manufacture and quality control of integrated circuits. Thus, real-time in-situ monitoring of BPSG thin films formed by CVD deposition on Si monitor wafers is possible with the methods reported here.

  3. Exploring the potential of Raman and resonance Raman spectroscopy for quantitative analysis of duplex DNA

    NASA Astrophysics Data System (ADS)

    Schulze, H. G.; Bass, A.; Addison, C.; Hughesman, C.; So, A. P.; Haynes, C. A.; Blades, M. W.; Turner, R. F. B.

    2005-09-01

    Advances in DNA microarray fabrication technologies, expanding probe libraries, and new bioinformatics methods and resources have firmly established array-based techniques as mainstream bioanalytical tools and the application space is proliferating rapidly. However, the capability of these tools to yield truly quantitative information remains limited, primarily due to problems inherent to the use of fluorescence imaging for reading the hybridized arrays. The obvious advantages of fluorescence are the unrivaled sensitivity and simplicity of the instrumentation. There are disadvantages of this approach, however, such as difficulties in achieving optimal labeling of targets and reproducible signals (due to quenching, resonance energy transfer, photobleaching effects, etc.) that undermine precision. We are exploring alternative approaches, based mainly on Raman and resonance Raman spectroscopy, that in principle permit direct analysis of structural differences between hybridized and unhybridized probes, thereby eliminating the need for labeling the target analytes. We report here on the status of efforts to evaluate the potential of these methods based on a combination of measured data and simulated experiments involving short (12-mer) ssDNA oligomer probes with varying degrees of hybridized target DNA. Preliminary results suggest that it may be possible to determine the fraction of duplex probes within a single register on a DNA microarray from 100% down to 10% (or possibly less) with a precision of +/-2 5%. Details of the methods used, their implementation, and their potential advantages and limitations are presented, along with discussion of the utility of using 2DCOS methods to emphasize small spectral changes sensitive to interstrand H bonding, backbone flexibility, hypochromicity due to base-stacking in duplex structures and solvation effects.

  4. Quantitative treatment of coarsely binned low-resolution recordings in molecular absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Spietz, Peter; Martn, Juan Carlos Gmez; Burrows, John P.

    2006-06-01

    Optical multichannel detectors like photodiode arrays or CCD cameras combined with grating spectrometers are commonly used as detection systems in quantitative absorption spectroscopy. As a trade-off to broad spectral coverage, banded spectral features are sometimes recorded with insufficient spectral resolution and/or insufficiently fine detector binning. This renders the true physical spectrum of recorded intensities changed by instrumental and spectrum specific artefacts thus impeding comparability between results from different set-ups. In this work, it is demonstrated that in the case of a "well-behaved" - i.e. free of ro-vibronic structure - absorption band like the iodine monoxide IO(4 ? 0) transition, these effects can easily change the apparent peak absorption by up to 50%. Also deviations from the strict linearity (Beer-Lambert's law) between absorber concentration and apparent, i.e. pixelwise optical density occur. This can be critical in studies of chemical kinetics. It is shown that the observed non-linearity can cause errors of up to 50% in the determination of a second order rate coefficient for the IO self reaction. To overcome the problem, a consistent and rigorous integral approach for the treatment of intensity recordings is developed. Linearity between optical density and absorber concentration thereby is re-established. The method is validated using artificial test data as well as experimental data of the IO(4 ? 0) absorption transition, obtained in the context of I 2/O 3 photochemistry studies. The agreement is accurate to within 2% (test data) and 3% (experimental data) supporting the validity of the approach. Possible consequences for other spectroscopic work are indicated.

  5. Structural Changes of Yellow Cameleon Domains Observed by Quantitative FRET Analysis and Polarized Fluorescence Correlation Spectroscopy

    PubMed Central

    Borst, J. W.; Laptenok, S. P.; Westphal, A. H.; Khnemuth, R.; Hornen, H.; Visser, N. V.; Kalinin, S.; Aker, J.; van Hoek, A.; Seidel, C. A. M.; Visser, A. J. W. G.

    2008-01-01

    Frster resonance energy transfer (FRET) is a widely used method for monitoring interactions between or within biological macromolecules conjugated with suitable donor-acceptor pairs. Donor fluorescence lifetimes in absence and presence of acceptor molecules are often measured for the observation of FRET. However, these lifetimes may originate from interacting and noninteracting molecules, which hampers quantitative interpretation of FRET data. We describe a methodology for the detection of FRET that monitors the rise time of acceptor fluorescence on donor excitation thereby detecting only those molecules undergoing FRET. The large advantage of this method, as compared to donor fluorescence quenching method used more commonly, is that the transfer rate of FRET can be determined accurately even in cases where the FRET efficiencies approach 100% yielding highly quenched donor fluorescence. Subsequently, the relative orientation between donor and acceptor chromophores is obtained from time-dependent fluorescence anisotropy measurements carried out under identical conditions of donor excitation and acceptor detection. The FRET based calcium sensor Yellow Cameleon 3.60 (YC3.60) was used because it changes its conformation on calcium binding, thereby increasing the FRET efficiency. After mapping distances and orientation angles between the FRET moieties in YC3.60, cartoon models of this FRET sensor with and without calcium could be created. Independent support for these representations came from experiments where the hydrodynamic properties of YC3.60 under ensemble and single-molecule conditions on selective excitation of the acceptor were determined. From rotational diffusion times as found by fluorescence correlation spectroscopy and consistently by fluorescence anisotropy decay analysis it could be concluded that the open structure (without calcium) is flexible as opposed to the rather rigid closed conformation. The combination of two independent methods gives consistent results and presents a rapid and specific methodology to analyze structural and dynamical changes in a protein on ligand binding. PMID:18790855

  6. Ni speciation in a New Caledonian lateritic regolith: A quantitative X-ray absorption spectroscopy investigation

    NASA Astrophysics Data System (ADS)

    Dublet, Gabrielle; Juillot, Farid; Morin, Guillaume; Fritsch, Emmanuel; Fandeur, Dik; Ona-Nguema, Georges; Brown, Gordon E.

    2012-10-01

    Changes in Ni speciation in a 64 m vertical profile of a New Caledonian saprolitic-lateritic regolith developed over ultramafic rocks under tropical weathering conditions were investigated by EXAFS spectroscopy. Quantitative analysis of the EXAFS spectra by linear combination-least squares fitting (LC-LSF) using a large set of model compound spectra showed that Ni hosted in primary silicate minerals (olivine and serpentine) in the bedrock is incorporated in secondary phyllosilicates (serpentine) and Fe-oxides (goethite) in the saprolite unit and mainly in goethite in the laterite unit. A significant concentration of Ni (up to 30% of total Ni) is also hosted by Mn-oxides in the transition laterite (i.e. the lowest part of the laterite unit which contains large amounts of Mn-oxides). However, the amount of Ni associated with Mn-oxides does not exceed 20% of the total Ni in the overlying laterite unit. This sequence of Ni species from bedrock to laterite yields information about the behavior of Ni during tropical weathering of ultramafic rocks. The different Ni distributions in phyllosilicates in the bedrock (randomly distributed) and in the saprolite unit (clustered) indicate two generations of Ni-bearing phyllosilicates. The first, which formed at higher temperature, is related to serpentinization of oceanic crust, whereas the second one, which formed at lower temperature, is associated with post-obduction weathering of ultramafic rocks. In addition, the observed decrease in the proportion of Ni hosted by Mn-oxides from the transition laterite to the upper lateritic horizons indicates dissolution of Mn-oxides during the last stages of differentiation of the lateritic regolith (i.e. lateritization). Finally, the ubiquitous occurrence of Ni-bearing goethite emphasizes the major role of this phase in Ni speciation at the different weathering stages and suggests that goethite represents the major host for Ni in the final tropical weathering stages of New Caledonian ultramafic rocks.

  7. A novel method for quantitative analysis of acetylacetone and ethyl acetoacetate by fluorine-19 nuclear magnetic spectroscopy.

    PubMed

    Zhou, Lulin; Li, Cheng; Weng, Xinchu

    2016-03-01

    A new method utilization of NMR spectra was developed for structural and quantitative analysis of enol forms of acetylacetone and ethyl acetoacetate. Acetylacetone and ethyl acetoacetate were determined by (19) F NMR upon derivatisation with ?-fluorobenzoyl chloride. The base-catalyzed derivatives of acetylacetone and ethyl acetoacetate reaction with ?-fluorobenzoyl chloride were analyzed by (1) H and (13) C NMR spectroscopies. E and Z configurations of acetylacetone and ethyl acetoacetate were separated and purified by thin layer chromatography. In addition, the ability of (19) F NMR for quantitative analysis of acetylacetone by integration of the appropriate signals of the derivatives were tested and compared. The results further testified the enol forms of acetylacetone and ethyl acetoacetate and the feasibility of (19) F NMR method. This method can be potentially used to characterize E and Z isomers and quantitatively analyze E/Z ratio of ?-diketone and ?-ketoester homologues. Copyright 2015 John Wiley & Sons, Ltd. PMID:26521683

  8. Light Scattering and Absorption Spectroscopy in Three Dimensions Using Quantitative Low Coherence Interferometry for Biomedical Applications

    NASA Astrophysics Data System (ADS)

    Robles, Francisco E.

    The behavior of light after interacting with a biological medium reveals a wealth of information that may be used to distinguish between normal and disease states. This may be achieved by simply imaging the morphology of tissues or individual cells, and/or by more sophisticated methods that quantify specific surrogate biomarkers of disease. To this end, the work presented in this dissertation demonstrates novel tools derived from low coherence interferometry (LCI) that quantitatively measure wavelength-dependent scattering and absorption properties of biological samples, with high spectral resolution and micrometer spatial resolution, to provide insight into disease states. The presented work first describes a dual window (DW) method, which decomposes a signal sampled in a single domain (in this case the frequency domain) to a distribution that simultaneously contains information from both the original domain and the conjugate domain (here, the temporal or spatial domain). As the name suggests, the DW method utilizes two independently adjustable windows, each with different spatial and spectral properties to overcome limitations found in other processing methods that seek to obtain the same information. A theoretical treatment is provided, and the method is validated through simulations and experiments. With this tool, the spatially dependent spectral behavior of light after interacting with a biological medium may be analyzed to extract parameters of interest, such as the scattering and absorption properties. The DW method is employed to investigate scattering properties of samples using Fourier domain LCI (fLCI). In this method, induced temporal coherence effects provide insight into structural changes in dominant scatterers, such as cell nuclei within tissue, which can reveal the early stages of cancerous development. fLCI is demonstrated in complex, three-dimensional samples using a scattering phantom and an ex-vivo animal model. The results from the latter study show that fLCI is able to detect changes in the morphology of tissues undergoing precancerous development. The DW method is also employed to enable a novel form of optical coherence tomography (OCT), an imaging modality that uses coherence gating to obtain micrometer-scale, cross-sectional information of tissues. The novel method, named molecular imaging true color spectroscopic OCT (METRiCS OCT), analyses the depth dependent absorption of light to ascertain quantitative information of chromophore concentration, such as hemoglobin. The molecular information is also processed to yield a true color representation of the sample, a unique capability of this approach. A number of experiments, including hemoglobin absorbing phantoms and in-vivo imaging of a chick embryo model and dorsal skinfold window chamber model, demonstrate the power of the method. The final method presented in this dissertation, consists of a spectroscopic approach that interrogates the dispersive biochemical properties of samples to independently probe the scattering and absorption coefficients. To demonstrate this method, named non-linear phase dispersion spectroscopy (NLDS), a careful analysis of LCI signals is presented. The method is verified using measurements from samples that scatter and absorb light. Lastly, NLDS is combined with phase microscopy to achieve molecular imaging with sub-micron spatial resolution. Imaging of red blood cells (RBCs) shows that the method enables highly sensitive measurements that can quantify hemoglobin content from single RBCs.

  9. Near- and Mid-Infrared Reflectance Spectroscopy for the Quantitative and Qualitative Analysis of Agricultural Products

    Technology Transfer Automated Retrieval System (TEKTRAN)

    For several decades near-infrared diffuse reflectance spectroscopy (NIRS) has been used to determine the composition of a variety of agricultural products. More recently, diffuse reflectance Fourier transform mid-infrared spectroscopy (DRIFTS) has similarly been shown to be able to determine the co...

  10. Application of terahertz time-domain spectroscopy combined with chemometrics to quantitative analysis of imidacloprid in rice samples

    NASA Astrophysics Data System (ADS)

    Chen, Zewei; Zhang, Zhuoyong; Zhu, Ruohua; Xiang, Yuhong; Yang, Yuping; Harrington, Peter B.

    2015-12-01

    Terahertz time-domain spectroscopy (THz-TDS) has been utilized as an effective tool for quantitative analysis of imidacloprid in rice powder samples. Unlike previous studies, our method for sample preparation was mixing imidacloprid with rice powder instead of polyethylene. Then, terahertz time domain transmission spectra of these mixed samples were measured and the absorption coefficient spectra of the samples with frequency range extending from 0.3 to 1.7 THz were obtained. Asymmetric least square (AsLS) method was utilized to correct the slope baselines that are presented in THz absorption coefficient spectra and improve signal-to-noise ratio of THz spectra. Chemometrics methods, including partial least squares (PLS), support vector regression (SVR), interval partial least squares (iPLS), and backward interval partial least squares (biPLS), were used for quantitative model building and prediction. To achieve a reliable and unbiased estimation, bootstrapped Latin partition was chosen as an approach for statistical cross-validation. Results showed that the mean value of root mean square error of prediction (RMSEP) for PLS (0.5%) is smaller than SVR (0.7%), these two methods were based on the whole absorption coefficient spectra. In addition, PLS performed a better performance with a lower RMSEP (0.3%) based on the THz absorption coefficient spectra after AsLS baseline correction. Alternatively, two methods for variable selection, namely iPLS and biPLS, yielded models with improved predictions. Comparing with conventional PLS and SVR, the mean values of RMSEP were 0.4% (iPLS) and 0.3% (biPLS) by selecting the informative frequency ranges. The results demonstrated that an accurate quantitative analysis of imidacloprid in rice powder samples could be achieved by terahertz time-domain transmission spectroscopy combined with chemometrics. Furthermore, these results demonstrate that THz time-domain spectroscopy can be used for quantitative determinations of other pesticides in other agricultural products.

  11. A quantitative study for determination of sugar concentration using attenuated total reflectance terahertz (ATR-THz) spectroscopy

    NASA Astrophysics Data System (ADS)

    Suhandy, Diding; Suzuki, Tetsuhito; Ogawa, Yuichi; Kondo, Naoshi; Ishihara, Takeshi; Takemoto, Yuichiro

    2011-06-01

    The objective of our research was to use ATR-THz spectroscopy together with chemometric for quantitative study in food analysis. Glucose, fructose and sucrose are main component of sugar both in fresh and processed fruits. The use of spectroscopic-based method for sugar determination is well reported especially using visible, near infrared (NIR) and middle infrared (MIR) spectroscopy. However, the use of terahertz spectroscopy for sugar determination in fruits has not yet been reported. In this work, a quantitative study for sugars determination using attenuated total reflectance terahertz (ATR-THz) spectroscopy was conducted. Each samples of glucose, fructose and sucrose solution with different concentrations were prepared respectively and their absorbance spectra between wavenumber 20 and 450 cm-1 (between 0.6 THz and 13.5 THz) were acquired using a terahertz-based Fourier Transform spectrometer (FARIS-1S, JASCO Co., Japan). This spectrometer was equipped with a high pressure of mercury lamp as light source and a pyroelectric sensor made from deuterated L-alanine triglycine sulfate (DLTGS) as detector. Each spectrum was acquired using 16 cm-1 of resolution and 200 scans for averaging. The spectra of water and sugar solutions were compared and discussed. The results showed that increasing sugar concentration caused decreasing absorbance. The correlation between sugar concentration and its spectra was investigated using multivariate analysis. Calibration models for glucose, fructose and sucrose determination were developed using partial least squares (PLS) regression. The calibration model was evaluated using some parameters such as coefficient of determination (R2), standard error of calibration (SEC), standard error of prediction (SEP), bias between actual and predicted sugar concentration value and ratio prediction to deviation (RPD) parameter. The cross validation method was used to validate each calibration model. It is showed that the use of ATR-THz spectroscopy combined with appropriate chemometric can be a potential for a rapid determination of sugar concentrations.

  12. Springtime Atmospheric Ozone, NO2 and BrO at 80N from 2007-2009, Measured by Ground-Based UV-Visible Spectrometers and Compared with ACE, OMI, and OSIRIS Satellite Data

    NASA Astrophysics Data System (ADS)

    Strong, K.; Adams, C.; Park, J.; Fraser, A. C.; Walker, K. A.; Degenstein, D. A.; McLinden, C.; Kurosu, T. P.; Chance, K.; Manney, G. L.; Daffer, W.

    2009-12-01

    In mid-February, the sun above the Polar Environment Atmospheric Research Laboratory (PEARL) at Eureka, Canada (80N, 86W) rises for the first time since mid-October, ending the long polar night. The sunlight triggers photochemical reactions, which cause concentrations of stratospheric trace gases to change rapidly. These reactions are governed by temperatures in the stratosphere, which depend on the dynamics, and can lead to chemical ozone depletion. In order to understand these reactions and make predictions about ozone depletion in a changing climate, measurements of the atmospheric composition in the Arctic are essential. The Canadian Arctic Validation Campaigns for the Atmospheric Chemistry Experiment (ACE) satellite have brought scientists to Eureka every spring since 2004. During these campaigns, two ground-based UV-visible spectrometers measured ozone and NO2 columns. We will discuss the diurnal and seasonal variations of stratospheric ozone and NO2 above Eureka during spring 2007-2009 measured by the ground-based spectrometers and by the ACE and OSIRIS satellite missions, and will relate these measurements to dynamical conditions above Eureka. The UV-visible spectrometers can also measure BrO. The concentration of stratospheric bromine is a large uncertainty in chemical ozone depletion: although bromine-containing species are low in concentration, they are very reactive with ozone and cause up to half of spring-time chemical ozone depletion. There are few bromine measurements, specifically at the high latitudes, so most current understanding of bromine chemistry comes from model calculations. We will discuss the challenges in measuring BrO, show spring-time BrO vertical column densities, and compare these results with OMI and OSIRIS satellite measurements.

  13. Synthesis, spectral (FT-IR, UV-visible, NMR) features, biological activity prediction and theoretical studies of 4-Amino-3-(4-hydroxybenzyl)-1H-1,2,4-triazole-5(4H)-thione and its tautomer

    NASA Astrophysics Data System (ADS)

    Srivastava, Ambrish Kumar; Kumar, Abhishek; Misra, Neeraj; Manjula, P. S.; Sarojini, B. K.; Narayana, B.

    2016-03-01

    Triazole compounds constitute an important class of organic chemistry due to their various biological and corrosion inhibition activities. The synthesis scheme of a new triazole compound namely, 4-Amino-3-(4-hydroxybenzyl)-1H-1,2,4-triazole-5(4H)-thione (4AHT) has been theoretically analyzed. Our density functional theory (DFT) based calculations show that the synthesis of 4AHT is energetically feasible at the room temperature as the reaction is exothermic, spontaneous as well as favored in forward direction. The calculated bond-lengths are found to be in good agreement with corresponding crystallographic values. We have considered two possible tautomers of 4AHT viz. thione and thiol forms. The FT-IR (KBr disc), UV-visible (ethanol) and 1H-NMR (DMSO) spectra of 4AHT have been recorded. The vibrational modes have been assigned on the basis of their potential energy distributions and scaled wavenumbers agree well with the FT-IR wavenumbers. Time dependent DFT calculations are performed to analyze the electronic transitions for various excited states which reproduce the experimental peak observed in UV-visible spectrum. Using gauge independent atomic orbital method 1H-NMR chemical shifts have been calculated and correlated with the experimental chemical shifts with the linear correlation coefficient of 0.9453. Our spectral analyses reveal the dominance of thione over thiol form of 4AHT. The chemical reactivity of 4AHT has been discussed by molecular electrostatic potential surface as well as various electronic parameters. The biological activities of 4AHT have also been explored theoretically and it has been found that the title molecule can act as a potential inhibitor of cyclin-dependent kinase 5 enzyme. These findings may guide the synthesis and design of new triazole compounds with interesting biological activity.

  14. Quantitative Raman Spectroscopy to monitor microbial metabolism in situ under pressure

    NASA Astrophysics Data System (ADS)

    Picard, A.; Daniel, I.; Oger, P.

    2006-12-01

    Although high hydrostatic pressure (HHP) biotopes are ubiquitous on Earth, little is known about the metabolism of piezophile organisms. Cell culture under HHP can be technically challenging, and equipment- dependent. In addition, the depressurization step required for analysis can lead to erroneous data. Therefore, to understand how piezophile organisms react to pressure, it is crucial to be able to monitor their activity in situ under HHP. We developed the use of Quantitative Raman Spectroscopy (QRS, 1) to monitor in situ the metabolism of organic molecules. This technique is based on the specific spectral signature of an analyte from which its concentration can be deduced. An application of this technique to the monitoring of alcoholic fermentation by the piezotolerant micro-eucaryote Saccharomyces cerevisiae is presented. Ethanol fermentation from glucose was monitored during 24h from ambient P up to 100 MPa in the low- pressure Diamond Anvil Cell (lpDAC, 2). The experimental compression chamber consisted in a 300 ?m-thick Ni gasket in which a 500 ?m-diameter hole was drilled. Early-stationnary yeast cells were inoculated into fresh low-fluorescence medium containing 0.15 M of glucose. Ethanol concentration was determined in situ by QRS using the symmetric C-C stretching mode of ethanol at 878 cm-1 normalizing the data to the intensity of the sulfate S-O stretching mode at 980 cm-1. In our setup, the detection limit of ethanol is lower than 0.05 mM with a precision below 1%. At ambient P, ethanol production in the lpDAC and in control experiments proceeds with the same kinetics. Thus, yeast is not affected by its confinement. This is further confirmed by its ability to bud with a generation time similar to control experiments performed in glass tubes at ambient pressure inside the lpDAC. Ethanol production by yeast occurs to at least 65 MPa (3). At 10 MPa, fermentation proceeds 3 times faster than at ambient P. Fermentation rates decrease linearly from 20 to at least 65 MPa. No ethanol was detected at 100 MPa. From these data, the pressure at which ethanol fermentation stops in yeast was calculated to be 877 MPa. These results indicate that the activity of one or several enzymes of the glycolytic pathway is enhanced at low pressure. At higher pressure, they become progressively repressed, and are completely inhibited above 87 MPa. Our in situ monitoring constitutes a direct demonstration of yeast metabolism in situ under pressure up to 100 MPa. Our data agree with previous ex-situ data by Abe and Horikoshi (4). However, we observed that ethanol production is not completely inhibited around 50 MPa as predicted, but could be detected at significantly higher pressures (up to 87 MPa). QSR is a powerful method to monitor microbial activities, since almost any organic molecule with a carbon chain ranging from 1 to 6 carbon can be detected and quantified. The only limitation of QSR is that the Raman spectrum of the molecule exhibits at least one peak not masked by the spectrum of the growth medium. 1 Pelletier M J Appl Spectr 57:20A-42A, 2003 2 Daniel I, Oger P, Picard A, Cardon H and Chervin J-C (submitted to Rev Sci Instr) 3 Picard A, Daniel I, Montagnac G and Oger P (submitted to Extremophiles) 4 Abe F and Horikoshi K Extremophiles 1: 89-93, 1997

  15. Quantitative assessment of the ion-beam irradiation induced direct damage of nucleic acid bases through FTIR spectroscopy

    NASA Astrophysics Data System (ADS)

    Huang, Qing; Su, Xi; Yao, Guohua; Lu, Yilin; Ke, Zhigang; Liu, Jinghua; Wu, Yuejin; Yu, Zengliang

    2014-07-01

    Energetic particles exist ubiquitously in nature, and when they hit DNA molecules in organisms, they may induce critical biological effects such as mutation. It is however still a challenge to measure directly and quantitatively the damage imposed by the energetic ions on target DNA molecules. In this work we attempted to employ Fourier transformation infrared (FTIR) spectroscopy to assess the ion-induced direct damage of four nucleic acid bases, namely, thymine (T), cytosine (C), guanine (G), and adenine (A), which are the building blocks of DNA molecules. The samples were prepared as thin films, irradiated by argon ion-beams at raised ion fluences, and in the meantime measured by FTIR spectroscopy for the damage in a quasi-in-situ manner. It was found that the low-energy ion-beam induced radiosensitivity of the four bases shows the sequence G > T > C > A, wherein the possible mechanism was also discussed.

  16. Untargeted detection and quantitative analysis of poplar balata (PB) in Chinese propolis by FT-NIR spectroscopy and chemometrics.

    PubMed

    Xu, Lu; Yan, Si-Min; Cai, Chen-Bo; Yu, Xiao-Ping

    2013-12-15

    This paper investigates the feasibility of using FT-NIR spectroscopy and chemometrics for rapid analysis of poplar balata (PB) in Chinese propolis. Because practical adulterations usually involve addition of certain known active components, together with commercial PB, the commonly targeted analysis methods are insufficient to identify PB-adulterated propolis. Untargeted analysis of PB was performed by developing class models of pure propolis using one-class partial least squares (OCPLS). Quantitative analysis of PB was performed using partial least squares regression (PLSR). For untargeted analysis, the most accurate OCPLS model was obtained with SNV spectra with sensitivity 0.960 and specificity 0.941. OCPLS could detect adulterations with 2% (w/w) or more PB. For quantitative analysis, the root mean squared error of prediction (RMSEP) value of PB was 0.902 (w/w, %) with SNV-PLS. FT-NIR spectrometry and chemometrics demonstrate potential for rapid analysis of PB adulterations in Chinese propolis. PMID:23993596

  17. Structures of glycans bound to receptors from saturation transfer difference (STD) NMR spectroscopy: quantitative analysis by using CORCEMA-ST.

    PubMed

    Enríquez-Navas, Pedro M; Guzzi, Cinzia; Muñoz-García, Juan C; Nieto, Pedro M; Angulo, Jesús

    2015-01-01

    Glycan-receptor interactions are of fundamental relevance for a large number of biological processes, and their kinetics properties (medium/weak binding affinities) make them appropriated to be studied by ligand observed NMR techniques, among which saturation transfer difference (STD) NMR spectroscopy has been shown to be a very robust and powerful approach. The quantitative analysis of the results from a STD NMR study of a glycan-receptor interaction is essential to be able to translate the resulting spectral intensities into a 3D molecular model of the complex. This chapter describes how to carry out such a quantitative analysis by means of the Complete Relaxation and Conformational Exchange Matrix Approach for STD NMR (CORCEMA-ST), in general terms, and an example of a previous work on an antibody-glycan interaction is also shown. PMID:25753726

  18. Quantitative spectroscopy of hot stars: accurate atomic data applied on a large scale as driver of recent breakthroughs

    NASA Astrophysics Data System (ADS)

    Przybilla, Norbert; Schaffenroth, Veronika; Nieva, Maria-Fernanda

    2015-08-01

    OB-type stars present hotbeds for non-LTE physics because of their strong radiation fields that drive the atmospheric plasma out of local thermodynamic equilibrium. We report on recent breakthroughs in the quantitative analysis of the optical and UV-spectra of OB-type stars that were facilitated by application of accurate and precise atomic data on a large scale. An astophysicist's dream has come true, by bringing observed and model spectra into close match over wide parts of the observed wavelength ranges. This facilitates tight observational constraints to be derived from OB-type stars for wide applications in astrophysics. However, despite the progress made, many details of the modelling may be improved further. We discuss atomic data needs in terms of laboratory measurements and also ab-initio calculations. Particular emphasis is given to quantitative spectroscopy in the near-IR, which will be in focus in the era of the upcoming extremely large telescopes.

  19. Vibrational spectroscopy as a routine tool for the quantitative analysis of serum?

    NASA Astrophysics Data System (ADS)

    Rohleder, D.; Kocherscheidt, G.; Gerber, K.; Kiefer, W.; Khler, W.; Mcks, J.; Petrich, W.

    2006-02-01

    Mid-infrared and Raman spectroscopy together with multivariate data analysis offers the potential to be applied to clinical laboratory analysis due to their reagent-free nature, the speed of analysis and the possibility of obtaining a variety of information from a single measurement. In what we believe to be among the largest studies on mid-infrared and Raman spectroscopy for the analysis of multiple analytes in serum, samples from 247 donors have been analyzed with the emphasis on reproducibility. In an independent validation, root-mean-square errors of prediction (RMSEP) ranged from 328 mg/dL for the quantification of protein (mean concentration: 7008 mg/dL) using mid-infrared spectroscopy to 1.1 mg/dL for uric acid (mean concentration: 5.3 mg/dL) in the case of Raman spectroscopy. Both techniques deliver similar performances. We also performed first steps towards determining system precision and accuracy. In a fivefold measurement of 5 randomly chosen samples from this study, precision and accuracy range from 4% to 16% and from 4% to 29%, respectively. However, when considering the physiological and pathological range of concentrations of analytes, vibrational spectroscopy might open the path towards less expensive and more rapid multiparameter analysis of small sample volumes in those cases, in which moderate accuracy is permissible.

  20. Quantitative analysis of routine chemical constituents in tobacco by near-infrared spectroscopy and support vector machine

    NASA Astrophysics Data System (ADS)

    Zhang, Yong; Cong, Qian; Xie, Yunfei; Yang, Jingxiu; Zhao, Bing

    2008-12-01

    It is important to monitor quality of tobacco during the production of cigarette. Therefore, in order to scientifically control the tobacco raw material and guarantee the cigarette quality, fast and accurate determination routine chemical of constituents of tobacco, including the total sugar, reducing sugar, Nicotine, the total nitrogen and so on, is needed. In this study, 50 samples of tobacco from different cultivation areas were surveyed by near-infrared (NIR) spectroscopy, and the spectral differences provided enough quantitative analysis information for the tobacco. Partial least squares regression (PLSR), artificial neural network (ANN), and support vector machine (SVM), were applied. The quantitative analysis models of 50 tobacco samples were studied comparatively in this experiment using PLSR, ANN, radial basis function (RBF) SVM regression, and the parameters of the models were also discussed. The spectrum variables of 50 samples had been compressed through the wavelet transformation technology before the models were established. The best experimental results were obtained using the (RBF) SVM regression with γ = 1.5, 1.3, 0.9, and 0.1, separately corresponds to total sugar, reducing sugar, Nicotine, and total nitrogen, respectively. Finally, compared with the back propagation (BP-ANN) and PLSR approach, SVM algorithm showed its excellent generalization for quantitative analysis results, while the number of samples for establishing the model is smaller. The overall results show that NIR spectroscopy combined with SVM can be efficiently utilized for rapid and accurate analysis of routine chemical compositions in tobacco. Simultaneously, the research can serve as the technical support and the foundation of quantitative analysis of other NIR applications.

  1. Quantitative description of photoexcited scanning tunneling spectroscopy and its application to the GaAs(110) surface

    NASA Astrophysics Data System (ADS)

    Schnedler, M.; Portz, V.; Weidlich, P. H.; Dunin-Borkowski, R. E.; Ebert, Ph.

    2015-06-01

    A quantitative description of photoexcited scanning tunneling spectra is developed and applied to photoexcited spectra measured on p -doped nonpolar GaAs(110) surfaces. Under illumination, the experimental spectra exhibit an increase of the tunnel current at negative sample voltages only. In order to analyze the experimental data quantitatively, the potential and charge-carrier distributions of the photoexcited tip-vacuum-semiconductor system are calculated by solving the Poisson as well as the hole and electron continuity equations by a finite-difference algorithm. On this basis, the different contributions to the tunnel current are calculated using an extension of the model of Feenstra and Stroscio to include the light-excited carrier concentrations. The best fit of the calculated tunnel currents to the experimental data is obtained for a tip-induced band bending, which is limited by the partial occupation of the C3 surface state by light-excited electrons. The tunnel current at negative voltages is then composed of a valence band contribution and a photoinduced tunnel current of excited electrons in the conduction band. The quantitative description of the tunnel current developed here is generally applicable and provides a solid foundation for the quantitative interpretation of photoexcited scanning tunneling spectroscopy.

  2. Quantitative Raman spectroscopy as a tool to study the kinetics and formation mechanism of carbonates.

    PubMed

    Bonales, L J; Muoz-Iglesias, V; Santamara-Prez, D; Caceres, M; Fernandez-Remolar, D; Prieto-Ballesteros, O

    2013-12-01

    We have carried out a systematic study of abiotic precipitation at different temperatures of several Mg and Ca carbonates (calcite, nesquehonite, hydrocalcite) present in carbonaceous chondrites. This study highlights the capability of Raman spectroscopy as a primary tool for performing full mineralogical analysis. The precipitation reaction and the structure of the resulting carbonates were monitored and identified with Raman spectroscopy. Raman spectroscopy enabled us to confirm that the precipitation reaction is very fast (minutes) when Ca(II) is present in the solution, whereas for Mg(II) such reactions developed at rather slow rates (weeks). We also observed that both the composition and the reaction mechanisms depended on temperature, which might help to clarify several issues in the fields of planetology and geology, because of the environmental implications of these carbonates on both terrestrial and extraterrestrial objects. PMID:23896294

  3. Evolution of quantitative methods in protein secondary structure determination via deep-ultraviolet resonance Raman spectroscopy.

    PubMed

    Roach, Carol A; Simpson, John V; JiJi, Renee D

    2012-02-01

    Deep-ultraviolet resonance Raman (DUVRR) spectra is sensitive to secondary structural motifs but, similar to circular dichroism (CD) and infrared spectroscopy, requires the application of multivariate and advanced statistical analysis methods to resolve the pure secondary structure Raman spectra (PSSRS) for determination of secondary structure composition. Secondary structure motifs are selectively enhanced by different excitation wavelengths, a characteristic that inspired the first methods for quantifying secondary structures by DUVRR. This review traces the evolution of multivariate methods and their application to secondary structure composition analyses of proteins by DUVRR spectroscopy from the first experiments using two-wavelengths, and culminating with recent studies utilizing time-resolved DUVRR measurements. PMID:22146490

  4. Color change of tourmaline by heat treatment and electron beam irradiation: UV-Visible, EPR, and Mid-IR spectroscopic analyses

    NASA Astrophysics Data System (ADS)

    Maneewong, Apichate; Seong, Baek Seok; Shin, Eun Joo; Kim, Jeong Seog; Kajornrith, Varavuth

    2016-01-01

    The color of pink tourmaline gemstone changed to colorless when heating at temperature of 600 °C in air. This colorless tourmaline recovered its pink color when irradiated with an electron beam (e-beam) of 800 kGy. The origin of the color change was investigated in three types of tourmaline gemstones, two pink are from Afghanistan and one green are from Nigeria, by using Ultraviolet-visible spectroscopy (UV-Vis), Fourier-transform infrared spectroscopy (FTIR), Electron paramagnetic resonance (EPR), and Energy Dispersive X-ray Fluorescence (EDXRF). The UV-Vis absorption spectrum of the pink tourmaline with higher Mn concentration (T2, 0.24 wt%) showed characteristic absorption peaks originating from the Mn3+ color center: two absorption bands centered at wavelength of 396 and 520 nm, respectively. Both absorption bands disappeared when heated in air at 600 °C and then reappeared when irradiated with an e-beam at 800 kGy. EPR T2 spectra showed that the color change was related to the valence change of Mn3+ to Mn2+ and vice versa. The pink tourmaline of lower MnO content (T1, 0.08 wt%) also became colorless when heated, but the color was not recovered when the gemstone underwent e-beam irradiation. Instead, a yellow color was obtained. UV-Vis and FTIR spectra indicated that this yellow color originated from a decomposition of the hydroxyl group (-OH) into O- and Ho by the e-beam irradiation. Green tourmaline did not show any color change with either heat treatment or e-beam irradiation.

  5. Expanding the limits of human blood metabolite quantitation using NMR spectroscopy.

    PubMed

    Nagana Gowda, G A; Gowda, Yashas N; Raftery, Daniel

    2015-01-01

    A current challenge in metabolomics is the reliable quantitation of many metabolites. Limited resolution and sensitivity combined with the challenges associated with unknown metabolite identification have restricted both the number and the quantitative accuracy of blood metabolites. Focused on alleviating this bottleneck in NMR-based metabolomics, investigations of pooled human serum combining an array of 1D/2D NMR experiments at 800 MHz, database searches, and spiking with authentic compounds enabled the identification of 67 blood metabolites. Many of these (?1/3) are new compared with those reported previously as a part of the Human Serum Metabolome Database. In addition, considering both the high reproducibility and quantitative nature of NMR as well as the sensitivity of NMR chemical shifts to altered sample conditions, experimental protocols and comprehensive peak annotations are provided here as a guide for identification and quantitation of the new pool of blood metabolites for routine applications. Further, investigations focused on the evaluation of quantitation using organic solvents revealed a surprisingly poor performance for protein precipitation using acetonitrile. One-third of the detected metabolites were attenuated by 10-67% compared with methanol precipitation at the same solvent-to-serum ratio of 2:1 (v/v). Nearly 2/3 of the metabolites were further attenuated by up to 65% upon increasing the acetonitrile-to-serum ratio to 4:1 (v/v). These results, combined with the newly established identity for many unknown metabolites in the NMR spectrum, offer new avenues for human serum/plasma-based metabolomics. Further, the ability to quantitatively evaluate nearly 70 blood metabolites that represent numerous classes, including amino acids, organic acids, carbohydrates, and heterocyclic compounds, using a simple and highly reproducible analytical method such as NMR may potentially guide the evaluation of samples for analysis using mass spectrometry. PMID:25485990

  6. QUANTITATIVE ULTRAVIOLET SPECTROSCOPY IN WEATHERING OF A MODEL POLYESTER-URETHANE COATING. (R828081E01)

    EPA Science Inventory

    Spectroscopy was used to quantify the effects of ultraviolet light on a model polyester–urethane coating as it degraded in an accelerated exposure chamber. An explorative calculation of the effective dosage absorbed by the coatings was made and, depending on the quantum...

  7. QUANTITATIVE ULTRAVIOLET SPECTROSCOPY IN WEATHERING OF A MODEL POLYESTER-URETHANE COATING. (R828081E01)

    EPA Science Inventory

    Spectroscopy was used to quantify the effects of ultraviolet light on a model polyesterurethane coating as it degraded in an accelerated exposure chamber. An explorative calculation of the effective dosage absorbed by the coatings was made and, depending on the quantum...

  8. Quantitative analyses of glass via laser-induced breakdown spectroscopy in argon

    NASA Astrophysics Data System (ADS)

    Gerhard, C.; Hermann, J.; Mercadier, L.; Loewenthal, L.; Axente, E.; Luculescu, C. R.; Sarnet, T.; Sentis, M.; Vil, W.

    2014-11-01

    We demonstrate that elemental analysis of glass with a measurement precision of about 10% can be performed via calibration-free laser-induced breakdown spectroscopy. Therefore, plasma emission spectra recorded during ultraviolet laser ablation of different glasses are compared to the spectral radiance computed for a plasma in local thermodynamic equilibrium. Using an iterative calculation algorithm, we deduce the relative elemental fractions and the plasma properties from the best agreement between measured and computed spectra. The measurement method is validated in two ways. First, the LIBS measurements are performed on fused silica composed of more than 99.9% of SiO2. Second, the oxygen fractions measured for heavy flint and barite crown glasses are compared to the values expected from the glass composing oxides. The measured compositions are furthermore compared with those obtained by X-ray photoelectron spectroscopy and energy-dispersive X-ray spectroscopy. It is shown that accurate LIBS analyses require spectra recording with short enough delays between laser pulse and detector gate, when the electron density is larger than 1017 cm- 3. The results show that laser-induced breakdown spectroscopy based on accurate plasma modeling is suitable for elemental analysis of complex materials such as glasses, with an analytical performance comparable or even better than that obtained with standard techniques.

  9. Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.

    PubMed

    Govindasamy, P; Gunasekaran, S

    2015-10-01

    In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4000-50 cm(-1) and 4000-450 cm(-1) respectively for 4-(6-methoxynaphthalen-2-yl) butan-2-one (abbreviated as 4MNBO) molecule. Theoretical calculations were performed by density functional theory (DFT/B3LYP) method using 6-311G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and calculated wavenumber value of most of the fundamentals were very small. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The UV-Vis spectrum was recorded in the methanol solution. The energy, wavelength and oscillator's strength were calculated by Time Dependent Density Functional Theory (TD-DFT) and matched to the experimental findings. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Thermodynamic properties of 4MNBO at different temperature have been calculated. The molecular electrostatic potential surface (MESP) and Frontier molecular orbital's (FMO's) analysis were investigated using theoretical calculations. PMID:25997177

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

    PubMed

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

    2016-01-01

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

  11. [Quantitative analysis of surface composition of polypropylene blends using attenuated total reflectance FTIR spectroscopy].

    PubMed

    Chen, Han-jia; Zhu, Ya-fei; Zhang, Yi; Xu, Jia-rui

    2008-08-01

    The surface composition and structure of solid organic polymers influence many of their properties and applications. Oligomers such as poly(ethylene glycol) (PEG), poly(methyl methacrylate) (PMMA) poly(butyl methacrylate) (PBMA) and their graft copolymers of polybutadiene and polypropylene were used as the macromolecular surface modifiers of polypropylene. The compositions on surface and in bulk of the polypropylene (PP) blends were determined quantitatively using attenuated total reflectance FTIR spectroscopic (ATR-FTIR) technique with a variable-angle multiple-reflection ATR accessory and FTIR measurements, respectively. By validating by Lambert-Beer law, 1103 and 1733 cm(-1) can be used to represent modifiers characteristic absorbance band to determine quantitatively the surface composition of modifiers including poly(ethylene glycol) and carbonyl segment in PP blends, respectively. The determination error can be effectively eliminated by calibrating wavelength and using absorption peak area ratio as the calibrating basis for the quantitative analysis. To minimize the effect of contact between the polymer film and the internal reflection element on the results of absolute absorbance, the technique of "band ratioing" was developed, and it was testified that the error of the peak area ratios of interest can be reduced to 5% or below, which was suitable for ATR-FTIR used as a determining quantitative tool for surface composition. The working curves were then established and used to calculate the composition of the responding functional groups in the film surface of the PP blends. The depth distribution of modifiers on the surface of blend films also can be determined by changing the incident angle of interest on the basis of the equation of the depth of penetration of the excursion wave in ATR spectra. The results indicated that ATR-FTIR can be used to determine quantitatively the surface composition and distribution of modifiers with reproducible and reliable measurement results. PMID:18975806

  12. Quasi-simultaneous observations of the BL Lac object MK 501 in X-ray, UV, visible, IR and radio frequencies

    NASA Technical Reports Server (NTRS)

    Kondo, D. M.; Worrall, D. M.; Mushotzky, R. F.; Hackney, R. L.; Hackney, K. H.; Oke, J. B.; Yee, H.; Neugebauer, G.; Matthews, K.; Feldman, P. A.

    1980-01-01

    Quasi-simultaneous observations of the BL Lacertae (Lac) objects MK 501 were performed for the first time at X-ray, ultraviolet, visible, infrared, and radio frequencies. The observed spectral slope from the X-ray to UV regions is positive and continuous, but that from the mid UV to visible light region becomes gradually flat and possibly turns down toward lower frequencies; the optical radio emission can not be accounted for by a single power law. Several theoretical models were considered for the emission mechanism. A quantitative comparison was performed with the synchrotron-self-Compton model; the total spectrum is found consistent with this model. The spectrum from visible light to X-ray is consistent with synchrotron radiation or with inverse-Compton scattering by a hot thermal cloud of electrons. The continuity of the spectral slope from X-ray to UV implied by the current data suggests that the previous estimates of the total luminosity of this BL Lac object is underestimated by a factor of about three or four.

  13. The quantitative monitoring of mechanochemical reaction between solid L-tartaric acid and sodium carbonate monohydrate by terahertz spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Xiaohong; Liu, Guifeng; Zhao, Hongwei; Zhang, Zengyang; Wei, Yongbo; Liu, Min; Wen, Wen; Zhou, Xingtai

    2011-11-01

    The solid-state reaction of chiral tartaric acid and alkali carbonate was studied by terahertz time-domain spectroscopy (THz-TDS). The sodium tartrate dihydrate was synthesized with high efficiency by mechanical grinding in the solid-state without waste that is particularly sustainable and environmentally benign. Distinct THz absorptions were observed for reactants and products. It indicates that THz spectroscopy is sensitive to different materials and crystal structures. The characteristic THz absorption peak at 1.09 THz of L (+)-Tartaric acid was selected for quantitative analysis. The reaction kinetics could be expressed by the Second-order equation and the Jander equation, which is consistent with a three-dimensional diffusion mechanism. The combination of multi-techniques including synchrotron radiation X-ray powder diffraction (SRXRPD), Fourier transform infrared (FT-IR) and scanning electron microscopy (SEM) was used to investigate the grinding process and presented supporting evidences. The results demonstrate that THz spectroscopy technique has great potential applications in process monitoring and analysis in pharmaceutical and chemical synthesis industry.

  14. Quantitative determination of the human breast milk macronutrients by near-infrared Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Motta, Edlene d. C. M.; Zângaro, Renato A.; Silveira, Landulfo, Jr.

    2012-03-01

    This work proposes the evaluation of the macronutrient constitution of human breast milk based on the spectral information provided by near-infrared Raman spectroscopy. Human breast milk (5 mL) from a subject was collected during the first two weeks of breastfeeding and stocked in -20°C freezer. Raman spectra were measured using a Raman spectrometer (830 nm excitation) coupled to a fiber based Raman probe. Spectra of human milk were dominated by bands of proteins, lipids and carbohydrates in the 600-1800 cm-1 spectral region. Raman spectroscopy revealed differences in the biochemical constitution of human milk depending on the time of breastfeeding startup. This technique could be employed to develop a classification routine for the milk in Human Milk Banking (HMB) depending on the nutritional facts.

  15. [Study on the application of ridge regression to near-infrared spectroscopy quantitative analysis and optimum wavelength selection].

    PubMed

    Zhang, Man; Liu, Xu-Hua; He, Xiong-Kui; Zhang, Lu-Da; Zhao, Long-Lian; Li, Jun-Hui

    2010-05-01

    In the present paper, taking 66 wheat samples for testing materials, ridge regression technology in near-infrared (NIR) spectroscopy quantitative analysis was researched. The NIR-ridge regression model for determination of protein content was established by NIR spectral data of 44 wheat samples to predict the protein content of the other 22 samples. The average relative error was 0.015 18 between the predictive results and Kjeldahl's values (chemical analysis values). And the predictive results were compared with those values derived through partial least squares (PLS) method, showing that ridge regression method was deserved to be chosen for NIR spectroscopy quantitative analysis. Furthermore, in order to reduce the disturbance to predictive capacity of the quantitative analysis model resulting from irrelevant information, one effective way is to screen the wavelength information. In order to select the spectral information with more content information and stronger relativity with the composition or the nature of the samples to improve the model's predictive accuracy, ridge regression was used to select wavelength information in this paper. The NIR-ridge regression model was established with the spectral information at 4 wavelength points, which were selected from 1 297 wavelength points, to predict the protein content of the 22 samples. The average relative error was 0.013 7 and the correlation coefficient reached 0.981 7 between the predictive results and Kjeldahl's values. The results showed that ridge regression was able to screen the essential wavelength information from a large amount of spectral information. It not only can simplify the model and effectively reduce the disturbance resulting from collinearity information, but also has practical significance for designing special NIR analysis instrument for analyzing specific component in some special samples. PMID:20672604

  16. Quantitatively resolving multivalent interactions on a macroscopic scale using force spectroscopy.

    PubMed

    Hu, Qiongzheng; Yang, Haopeng; Wang, Yuhong; Xu, Shoujun

    2016-02-23

    Multivalent interactions remain difficult to be characterized and consequently controlled, particularly on a macroscopic scale. Using force-induced remnant magnetization spectroscopy (FIRMS), we have resolved the single-, double-, and triple-biotin-streptavidin interactions, multivalent DNA interactions and CXCL12-CXCR4 interactions on millimetre-scale surfaces. Our results establish FIRMS as a viable method for systematic resolution and controlled formation of multivalent interactions. PMID:26864087

  17. Ethane and n-butane oxidation over supported vanadium oxide catalysts: An in situ UV-visible diffuse reflectance spectroscopic investigation

    SciTech Connect

    Gao, X.; Banares, M.A.; Wachs, I.E.

    1999-12-10

    The coordination/oxidation states of surface vanadium oxide species on several oxide supports (Al{sub 2}O{sub 3}, ZrO{sub 2}, SiO{sub 2}) during ethane and n-butane oxidation were examined by in situ UV-vis diffuse reflectance spectroscopy (DRS). Only a small amount of the surface V(V)cations are reduced to V(IV)/V(III) cations under present steady-state reaction conditions. The extents of reduction of the surface V(V) species are a strong function of the specific oxide support, V{sub 2}O{sub 5}/ZrO{sub 2} {gt} V{sub 2}O{sub 5}/Al{sub 2}O{sub 5}/Al{sub 2}O{sub 3} {gt} V{sub 2}O{sub 5}/SiO{sub 2}, and also correlate with their reactivities (turnover frequencies) for ethane and n-butane oxidation reactions. For ZrO{sub 2}-supported samples, the polymerized surface vanadia species were found to be more easily reduced than the isolated surface vanadia species in reducing environments (i.e., ethane or n-butane in He), but no significant differences in the extents of reduction were observed under present steady-state reaction conditions (i.e., ethane/O{sub 2}/He or n-butane/O{sub 2}/He). This observation is also consistent with the ethane oxidation catalytic study, which revealed that the polymerization degree, the domain size, of the surface vanadia species does not appear to significantly affect the reactivity of the supported vanadia catalysts for ethane oxidation.

  18. Utilization of O4 slant column density to derive aerosol layer height from a space-borne UV-visible hyperspectral sensor: sensitivity and case study

    NASA Astrophysics Data System (ADS)

    Park, Sang Seo; Kim, Jhoon; Lee, Hanlim; Torres, Omar; Lee, Kwang-Mog; Lee, Sang Deok

    2016-02-01

    The sensitivities of oxygen-dimer (O4) slant column densities (SCDs) to changes in aerosol layer height are investigated using the simulated radiances by a radiative transfer model, the linearized pseudo-spherical vector discrete ordinate radiative transfer (VLIDORT), and the differential optical absorption spectroscopy (DOAS) technique. The sensitivities of the O4 index (O4I), which is defined as dividing O4 SCD by 1040 molecules2 cm-5, to aerosol types and optical properties are also evaluated and compared. Among the O4 absorption bands at 340, 360, 380, and 477 nm, the O4 absorption band at 477 nm is found to be the most suitable to retrieve the aerosol effective height. However, the O4I at 477 nm is significantly influenced not only by the aerosol layer effective height but also by aerosol vertical profiles, optical properties including single scattering albedo (SSA), aerosol optical depth (AOD), particle size, and surface albedo. Overall, the error of the retrieved aerosol effective height is estimated to be 1276, 846, and 739 m for dust, non-absorbing, and absorbing aerosol, respectively, assuming knowledge on the aerosol vertical distribution shape. Using radiance data from the Ozone Monitoring Instrument (OMI), a new algorithm is developed to derive the aerosol effective height over East Asia after the determination of the aerosol type and AOD from the MODerate resolution Imaging Spectroradiometer (MODIS). About 80 % of retrieved aerosol effective heights are within the error range of 1 km compared to those obtained from the Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP) measurements on thick aerosol layer cases.

  19. Quantitative analysis of bayberry juice acidity based on visible and near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Shao, Yongni; He, Yong; Mao, Jingyuan

    2007-09-01

    Visible and near-infrared (Vis/NIR) reflectance spectroscopy has been investigated for its ability to nondestructively detect acidity in bayberry juice. What we believe to be a new, better mathematic model is put forward, which we have named principal component analysis-stepwise regression analysis-backpropagation neural network (PCA-SRA-BPNN), to build a correlation between the spectral reflectivity data and the acidity of bayberry juice. In this model, the optimum network parameters, such as the number of input nodes, hidden nodes, learning rate, and momentum, are chosen by the value of root-mean-square (rms) error. The results show that its prediction statistical parameters are correlation coefficient (r) of 0.9451 and root-mean-square error of prediction (RMSEP) of 0.1168. Partial least-squares (PLS) regression is also established to compare with this model. Before doing this, the influences of various spectral pretreatments (standard normal variate, multiplicative scatter correction, S. Golay first derivative, and wavelet package transform) are compared. The PLS approach with wavelet package transform preprocessing spectra is found to provide the best results, and its prediction statistical parameters are correlation coefficient (r) of 0.9061 and RMSEP of 0.1564. Hence, these two models are both desirable to analyze the data from Vis/NIR spectroscopy and to solve the problem of the acidity prediction of bayberry juice. This supplies basal research to ultimately realize the online measurements of the juice's internal quality through this Vis/NIR spectroscopy technique.

  20. Quantitative detection of uric acid by electrochemical-surface enhanced Raman spectroscopy using a multilayered Au/Ag substrate.

    PubMed

    Zhao, Lili; Blackburn, Jonathan; Brosseau, Christa L

    2015-01-01

    Uric acid is a potential important biomarker in urine and serum samples for early diagnosis of preeclampsia, a life-threatening hypertensive disorder that occurs during pregnancy. Preeclampsia is a leading cause of maternal death, especially in developing nation settings. Quantitative detection of uric acid for rapid and routine diagnosis of early preeclampsia using electrochemical-surface enhanced Raman spectroscopy (EC-SERS) is presented herein. A uniform EC-SERS active Au/Ag substrate was developed by depositing nearly monodisperse gold and silver nanoparticles on the carbon working electrode surface of screen printed electrodes. The multilayered Au/Ag substrates were characterized by electron microscopy and used for quantitative detection of uric acid in 0.1 M NaF and synthetic urine at clinically relevant concentrations. These results showed a linear relationship between the EC-SERS signal intensity and the uric acid concentration. Relative errors calculated for selected concentrations were all within the Clinical Laboratory Improvement Amendments (CLIA) criterion for uric acid analysis (±17%). It is believed that routine and early diagnosis of disease could be possible through such quantitative detection of biomarkers in patient samples using this EC-SERS method. PMID:25483146

  1. Rapid separation and quantitation of curcuminoids combining pseudo two dimensional liquid flash chromatography and NMR spectroscopy

    PubMed Central

    Jayaprakasha, G. K.; Gowda, G.A. Nagana; Marquez, Sixto; Patil, Bhimanagouda S.

    2013-01-01

    Rapid separation, characterization and quantitation of curcuminoids are important owing to their numerous pharmacological properties including antimicrobial, antiviral, antifungal, anticancer, and anti-inflammatory activities. In the present study, pseudo two dimensional liquid flash chromatography was used for the separation of four curcuminoids (curcumin, demethoxy curcumin, bisdemethoxy curcumin and dihydro bisdemethoxy curcumin) for the first time. Silica and diol columns were used for separation of curcuminoids using gradient mobile phase. The separated peaks were monitored at 244, 360 nm to obtain four compounds. The purity of compounds were determined by rapid quantitative 1H NMR (qNMR) using 3-(trimethylsilyl) propionic-(2,2,3,3-d4) acid sodium salt (TSP-d4) (0.012%) in D2O. These results were compared with those obtained by HPLC method. The purity of isolated curcuminoids using pseudo 2D chromatography was found to be in the range of 92.4–95.45%. The structures of these compounds were characterized unambiguously using 13C (APT) NMR spectra. The developed pseudo 2D separation technique has the advantage of simplified automation with shorter run time compared to conventional separation techniques. The method that combines rapid pseudo 2D separation and simple quantitation using qNMR reported herein can be of wide utility for routine analysis of curcuminoids in complex mixtures. PMID:24013126

  2. Infrared spectroscopy reveals both qualitative and quantitative differences in equine subchondral bone during maturation

    NASA Astrophysics Data System (ADS)

    Kobrina, Yevgeniya; Isaksson, Hanna; Sinisaari, Miikka; Rieppo, Lassi; Brama, Pieter A.; van Weeren, René; Helminen, Heikki J.; Jurvelin, Jukka S.; Saarakkala, Simo

    2010-11-01

    The collagen phase in bone is known to undergo major changes during growth and maturation. The objective of this study is to clarify whether Fourier transform infrared (FTIR) microspectroscopy, coupled with cluster analysis, can detect quantitative and qualitative changes in the collagen matrix of subchondral bone in horses during maturation and growth. Equine subchondral bone samples (n = 29) from the proximal joint surface of the first phalanx are prepared from two sites subjected to different loading conditions. Three age groups are studied: newborn (0 days old), immature (5 to 11 months old), and adult (6 to 10 years old) horses. Spatial collagen content and collagen cross-link ratio are quantified from the spectra. Additionally, normalized second derivative spectra of samples are clustered using the k-means clustering algorithm. In quantitative analysis, collagen content in the subchondral bone increases rapidly between the newborn and immature horses. The collagen cross-link ratio increases significantly with age. In qualitative analysis, clustering is able to separate newborn and adult samples into two different groups. The immature samples display some nonhomogeneity. In conclusion, this is the first study showing that FTIR spectral imaging combined with clustering techniques can detect quantitative and qualitative changes in the collagen matrix of subchondral bone during growth and maturation.

  3. Accurate determination of reference materials and natural isolates by means of quantitative (1)h NMR spectroscopy.

    PubMed

    Frank, Oliver; Kreissl, Johanna Karoline; Daschner, Andreas; Hofmann, Thomas

    2014-03-26

    A fast and precise proton nuclear magnetic resonance (qHNMR) method for the quantitative determination of low molecular weight target molecules in reference materials and natural isolates has been validated using ERETIC 2 (Electronic REference To access In vivo Concentrations) based on the PULCON (PULse length based CONcentration determination) methodology and compared to the gravimetric results. Using an Avance III NMR spectrometer (400 MHz) equipped with a broad band observe (BBO) probe, the qHNMR method was validated by determining its linearity, range, precision, and accuracy as well as robustness and limit of quantitation. The linearity of the method was assessed by measuring samples of l-tyrosine, caffeine, or benzoic acid in a concentration range between 0.3 and 16.5 mmol/L (r(2) ? 0.99), whereas the interday and intraday precisions were found to be ?2%. The recovery of a range of reference compounds was ?98.5%, thus demonstrating the qHNMR method as a precise tool for the rapid quantitation (~15 min) of food-related target compounds in reference materials and natural isolates such as nucleotides, polyphenols, or cyclic peptides. PMID:24559241

  4. Quantitative Evaluation of the Carbon Hybridization State by Near Edge X-ray Absorption Fine Structure Spectroscopy.

    PubMed

    Mangolini, Filippo; McClimon, J Brandon; Carpick, Robert W

    2016-03-01

    The characterization of the local bonding configuration of carbon in carbon-based materials is of paramount importance since the properties of such materials strongly depend on the distribution of carbon hybridization states, the local ordering, and the degree of hydrogenation. Carbon 1s near edge X-ray absorption fine structure (NEXAFS) spectroscopy is one of the most powerful techniques for gaining insights into the bonding configuration of near-surface carbon atoms. The common methodology for quantitatively evaluating the carbon hybridization state using C 1s NEXAFS measurements, which is based on the analysis of the sample of interest and of a highly ordered pyrolytic graphite (HOPG) reference sample, was reviewed and critically assessed, noting that inconsistencies are found in the literature in applying this method. A theoretical rationale for the specific experimental conditions to be used for the acquisition of HOPG reference spectra is presented together with the potential sources of uncertainty and errors in the correctly computed fraction of sp(2)-bonded carbon. This provides a specific method for analyzing the distribution of carbon hybridization state using NEXAFS spectroscopy. As an illustrative example, a hydrogenated amorphous carbon film was analyzed using this method and showed good agreement with X-ray photoelectron spectroscopy (which is surface sensitive). Furthermore, the results were consistent with analysis from Raman spectroscopy (which is not surface sensitive), indicating the absence of a structurally different near-surface region in this particular thin film material. The present work can assist surface scientists in the analysis of NEXAFS spectra for the accurate characterization of the structure of carbon-based materials. PMID:26814796

  5. Spectral simulation methods for enhancing qualitative and quantitative analyses based on infrared spectroscopy and quantitative calibration methods for passive infrared remote sensing of volatile organic compounds

    NASA Astrophysics Data System (ADS)

    Sulub, Yusuf Ismail

    Infrared spectroscopy (IR) has over the years found a myriad of applications including passive environmental remote sensing of toxic pollutants and the development of a blood glucose sensor. In this dissertation, capabilities of both these applications are further enhanced with data analysis strategies employing digital signal processing and novel simulation approaches. Both quantitative and qualitative determinations of volatile organic compounds are investigated in the passive IR remote sensing research described in this dissertation. In the quantitative work, partial least-squares (PLS) regression analysis is used to generate multivariate calibration models for passive Fourier transform IR remote sensing measurements of open-air generated vapors of ethanol in the presence methanol as an interfering species. A step-wise co-addition scheme coupled with a digital filtering approach is used to attenuate the effects of variation in optical path length or plume width. For the qualitative study, an IR imaging line scanner is used to acquire remote sensing data in both spatial and spectral domains. This technology is capable of not only identifying but also specifying the location of the sample under investigation. Successful implementation of this methodology is hampered by the huge costs incurred to conduct these experiments and the impracticality of acquiring large amounts of representative training data. To address this problem, a novel simulation approach is developed that generates training data based on synthetic analyte-active and measured analyte-inactive data. Subsequently, automated pattern classifiers are generated using piecewise linear discriminant analysis to predict the presence of the analyte signature in measured imaging data acquired in remote sensing applications. Near infrared glucose determinations based on the region of 5000--4000 cm-1 is the focus of the research in the latter part of this dissertation. A six-component aqueous matrix of glucose in the presence of five other interferent species, all spanning physiological levels, is analyzed quantitatively. Multivariate PLS regression analysis in conjunction with samples designated into a calibration set is used to formulate models for predicting glucose concentrations. Variations in the instrumental response caused by drift and environmental factors are observed to degrade the performance of these models. As a remedy, a model updating approach based on spectral simulation is developed that is highly successful in eliminating the adverse effects of non-chemical variations.

  6. Quantitative analysis of bayberry juice acidity based on visible and near-infrared spectroscopy

    SciTech Connect

    Shao Yongni; He Yong; Mao Jingyuan

    2007-09-01

    Visible and near-infrared (Vis/NIR) reflectance spectroscopy has been investigated for its ability to nondestructively detect acidity in bayberry juice. What we believe to be a new, better mathematic model is put forward, which we have named principal component analysis-stepwise regression analysis-backpropagation neural network (PCA-SRA-BPNN), to build a correlation between the spectral reflectivity data and the acidity of bayberry juice. In this model, the optimum network parameters,such as the number of input nodes, hidden nodes, learning rate, and momentum, are chosen by the value of root-mean-square (rms) error. The results show that its prediction statistical parameters are correlation coefficient (r) of 0.9451 and root-mean-square error of prediction(RMSEP) of 0.1168. Partial least-squares (PLS) regression is also established to compare with this model. Before doing this, the influences of various spectral pretreatments (standard normal variate, multiplicative scatter correction, S. Golay first derivative, and wavelet package transform) are compared. The PLS approach with wavelet package transform preprocessing spectra is found to provide the best results, and its prediction statistical parameters are correlation coefficient (r) of 0.9061 and RMSEP of 0.1564. Hence, these two models are both desirable to analyze the data from Vis/NIR spectroscopy and to solve the problem of the acidity prediction of bayberry juice. This supplies basal research to ultimately realize the online measurements of the juice's internal quality through this Vis/NIR spectroscopy technique.

  7. Absolute Quantitation of Bacterial Biofilm Adhesion and Viscoelasticity by Microbead Force Spectroscopy

    PubMed Central

    Lau, Peter C.Y.; Dutcher, John R.; Beveridge, Terry J.; Lam, Joseph S.

    2009-01-01

    Bacterial biofilms are the most prevalent mode of bacterial growth in nature. Adhesive and viscoelastic properties of bacteria play important roles at different stages of biofilm development. Following irreversible attachment of bacterial cells onto a surface, a biofilm can grow in which its matrix viscoelasticity helps to maintain structural integrity, determine stress resistance, and control ease of dispersion. In this study, a novel application of force spectroscopy was developed to characterize the surface adhesion and viscoelasticity of bacterial cells in biofilms. By performing microbead force spectroscopy with a closed-loop atomic force microscope, we accurately quantified these properties over a defined contact area. Using the model gram-negative bacterium Pseudomonas aeruginosa, we observed that the adhesive and viscoelastic properties of an isogenic lipopolysaccharide mutant wapR biofilm were significantly different from those measured for the wild-type strain PAO1 biofilm. Moreover, biofilm maturation in either strain also led to prominent changes in adhesion and viscoelasticity. To minimize variability in force measurements resulting from experimental parameter changes, we developed standardized conditions for microbead force spectroscopy to enable meaningful comparison of data obtained in different experiments. Force plots measured under standard conditions showed that the adhesive pressures of PAO1 and wapR early biofilms were 34 ± 15 Pa and 332 ± 47 Pa, respectively, whereas those of PAO1 and wapR mature biofilms were 19 ± 7 Pa and 80 ± 22 Pa, respectively. Fitting of creep data to a Voigt Standard Linear Solid viscoelasticity model revealed that the instantaneous and delayed elastic moduli in P. aeruginosa were drastically reduced by lipopolysaccharide deficiency and biofilm maturation, whereas viscosity was decreased only for biofilm maturation. In conclusion, we have introduced a direct biophysical method for simultaneously quantifying adhesion and viscoelasticity in bacterial biofilms under native conditions. This method could prove valuable for elucidating the contribution of genetic backgrounds, growth conditions, and environmental stresses to microbial community physiology. PMID:19348775

  8. Comparison of electron energy-loss and quantitative optical spectroscopy on individual optical gold antennas

    NASA Astrophysics Data System (ADS)

    Husnik, Martin; von Cube, Felix; Irsen, Stephan; Linden, Stefan; Niegemann, Jens; Busch, Kurt; Wegener, Martin

    2013-10-01

    Using a rather large set of different individual metallic optical antennas, we compare directly measured electron energy-loss spectra with measured quantitative optical extinction and scattering cross-section spectra on the identical antennas. All antenna resonances lie near 1.4 m wavelength. In contrast to other reports, we find identical resonance positions for electrons and photons to within the experimental errors. We discuss possible artifacts which can lead to seemingly different resonance positions in experiments. Our experimental results agree well with complete numerical calculations of both sorts of spectra.

  9. Qualitative and Quantitative Control of Carbonated Cola Beverages Using 1H NMR Spectroscopy

    PubMed Central

    2012-01-01

    1H Nuclear magnetic resonance (NMR) spectroscopy (400 MHz) was used in the context of food surveillance to develop a reliable analytical tool to differentiate brands of cola beverages and to quantify selected constituents of the soft drinks. The preparation of the samples required only degassing and addition of 0.1% of TSP in D2O for locking and referencing followed by adjustment of pH to 4.5. The NMR spectra obtained can be considered as “fingerprints” and were analyzed by principal component analysis (PCA). Clusters from colas of the same brand were observed, and significant differences between premium and discount brands were found. The quantification of caffeine, acesulfame-K, aspartame, cyclamate, benzoate, hydroxymethylfurfural (HMF), sulfite ammonia caramel (E 150D), and vanillin was simultaneously possible using external calibration curves and applying TSP as internal standard. Limits of detection for caffeine, aspartame, acesulfame-K, and benzoate were 1.7, 3.5, 0.8, and 1.0 mg/L, respectively. Hence, NMR spectroscopy combined with chemometrics is an efficient tool for simultaneous identification of soft drinks and quantification of selected constituents. PMID:22356160

  10. In vitro quantitation of human femoral artery atherosclerosis using near-infrared Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Dykes, Ava C.; Anastasiadis, Pavlos; Allen, John S., III; Sharma, Shiv K.

    2012-06-01

    Near-infrared Raman spectroscopy has been used in vitro to identify calcified atherosclerotic plaques in human femoral arteries. Raman techniques allow for the identification of these plaques in a nondestructive manner, which may allow for the diagnosis of coronary artery disease in cardiac patients in the future. As Raman spectroscopy also reveals chemical information about the composition of the arteries, it can also be used as a prognostic tool. The in vivo detection of atherosclerotic plaques at risk for rupture in cardiac patients will enhance treatment methods while improving clinical outcomes for these procedures. Raman spectra were excited by an Invictus 785-nm NIR laser and measured with a fiber-coupled micro-Raman RXN system (Kaiser Optical Systems, Inc., Ann Arbor, MI) equipped with a 785 nm CW laser and CCD detector. Chemical mapping of arteries obtained post mortem allowed for the discrete location of atherosclerotic plaques. Raman peaks at 961 and 1073 cm-1 reveal the presence of calcium hydroxyapatite and carbonate apatite, which are known to be present in calcified plaques. By mapping the locations of these peaks the boundaries of the plaques can be precisely determined. Areas of varying degrees of calcification were also identified. Because this can be useful in determining the degree of plaque calcification and vessel stenosis, this may have a significant impact on the clinical treatment of atherosclerotic plaques in the future.

  11. Quantitative diffuse reflectance and fluorescence spectroscopy: tool to monitor tumor physiology in vivo

    NASA Astrophysics Data System (ADS)

    Palmer, Gregory M.; Viola, Ronald J.; Schroeder, Thies; Yarmolenko, Pavel S.; Dewhirst, Mark W.; Ramanujam, Nirmala

    2009-03-01

    This study demonstrates the use of optical spectroscopy for monitoring tumor oxygenation and metabolism in response to hyperoxic gas breathing. Hemoglobin saturation and redox ratio were quantified for a set of 14 and 9 mice, respectively, measured at baseline and during carbogen breathing (95% O2, 5% CO2). In particular, significant increases in hemoglobin saturation and fluorescence redox ratio were observed upon carbogen breathing. These data were compared with data obtained concurrently using an established invasive technique, the OxyLite partial oxygen pressure (pO2) system, which also showed a significant increase in pO2. It was found that the direction of changes were generally the same between all of the methods, but that the OxyLite system was much more variable in general, suggesting that optical techniques may provide a better assessment of global tumor physiology. Optical spectroscopy measurements are demonstrated to provide a reliable, reproducible indication of changes in tumor physiology in response to physiologic manipulation.

  12. Quantitative real-time monitoring of dryer effluent using fiber optic near-infrared spectroscopy.

    PubMed

    Harris, S C; Walker, D S

    2000-09-01

    This paper describes a method for real-time quantitation of the solvents evaporating from a dryer. The vapor stream in the vacuum line of a dryer was monitored in real time using a fiber optic-coupled acousto-optic tunable filter near-infrared (AOTF-NIR) spectrometer. A balance was placed in the dryer, and mass readings were recorded for every scan of the AOTF-NIR. A partial least-squares (PLS) calibration was subsequently built based on change in mass over change in time for solvents typically used in a chemical manufacturing plant. Controlling software for the AOTF-NIR was developed. The software collects spectra, builds the PLS calibration model, and continuously fits subsequently collected spectra to the calibration, allowing the operator to follow the mass loss of solvent from the dryer. The results indicate that solvent loss can be monitored and quantitated in real time using NIR for the optimization of drying times. These time-based mass loss values have also been used to calculate "dynamic" vapor density values for the solvents. The values calculated are in agreement with values determined from the ideal gas law and could prove valuable as tools to measure temperature or pressure indirectly. PMID:10944383

  13. Spectroscopic (FT-IR, FT-Raman and UV-Visible) investigations, NMR chemical shielding anisotropy (CSA) parameters of 2,6-Diamino-4-chloropyrimidine for dye sensitized solar cells using density functional theory.

    PubMed

    Gladis Anitha, E; Joseph Vedhagiri, S; Parimala, K

    2014-10-24

    The molecular structure, geometry optimization, vibrational frequencies of organic dye sensitizer 2,6-Diamino-4-chloropyrimidine (DACP) were studied based on Hartree-Fock (HF) and density functional theory (DFT) using B3LYP methods with 6-311++G(d,p) basis set. Ultraviolet-Visible (UV-Vis) spectrum was investigated by time dependent DFT (TD-DFT). Features of the electronic absorption spectrum in the UV-Visible regions were assigned based on TD-DFT calculation. The absorption bands are assigned to transitions. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer DACP is due to an electron injection process from excited dye to the semiconductor's conduction band. The observed and the calculated frequencies are found to be in good agreement. The energies of the frontier molecular orbitals (FMOS) have also been determined. The chemical shielding anisotropic (CSA) parameters are calculated from the NMR analysis, Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. PMID:25459717

  14. The quantitative determination of FeS2 phases in coal by means of57Fe Mssbauer spectroscopy

    NASA Astrophysics Data System (ADS)

    Evans, B. J.; King, Hobart M.; Renton, John J.; Stiller, A.

    1990-07-01

    A knowledge of the concentration of pyrite and marcasite in coals can provide important insight into the genesis of coal deposits. Determinations of the relative amounts of pyrite and marcasite by traditional methods of coal analysis are, however, beset with many difficulties. Using57Fe Mssbauer spectroscopy and a mild chemical treatment with hydrofluoric acid, a technique has been devised for the quantitative determination of the relative concentrations of pyrite and marcasite in samples of whole coals or their low-temperature ashes. The sample preparation procedure is comparable to less accurate methods. Good qualitative agreement has been obtained between ore microscopic and Mssbauer spectroscopic techniques for a series of extensively investigated whole coal samples.

  15. Quantitative determination of the cubic-to-monoclinic phase transformation in fully stabilized zirconias by Raman spectroscopy

    SciTech Connect

    Kontoyannis, C.G.; Carountzos, G. )

    1994-08-01

    Vibrational Raman spectroscopy was used successfully for the quantitative determination of the cubic and monoclinic phases of zirconia. Pressed pellets with known composition were prepared using monoclinic and cubic powders from different manufacturers and were used as standard mixtures. An intensity ratio plot of the 617-cm[sup [minus]1] band, which is attributed to the presence of both phases, to either the 177-cm[sup [minus]1] or 476-cm[sup [minus]1] monoclinic band against the inverse monoclinic molar fraction ([chi]) yielded a straight line which was described by ratio = 0.11[chi][sup [minus]1] + 0.26 and ratio = 0.12 [chi][sup [minus]1] + 0.29, respectively. The method was found to be independent of the origin of the powders.

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

    PubMed

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

    2015-05-01

    This article describes the use of Fourier transform infrared (FT-IR) spectroscopy to quantitatively measure the hydroxyl concentrations among narrow boiling shale oil cuts. Shale oil samples were from an industrial solid heat carrier retort. Reference values were measured by titration and were used to create a partial least squares regression model from FT-IR data. The model had a root mean squared error (RMSE) of 0.44 wt% OH. This method was then used to study the distribution of hydroxyl groups among more than 100 shale oil cuts, which showed that hydroxyl content increased with the average boiling point of the cut up to about 350 C and then leveled off and decreased. PMID:25811170

  17. Performance evaluation of Laser Induced Breakdown Spectroscopy (LIBS) for quantitative analysis of rare earth elements in phosphate glasses

    NASA Astrophysics Data System (ADS)

    Devangad, Praveen; Unnikrishnan, V. K.; Nayak, Rajesh; Tamboli, M. M.; Muhammed Shameem, K. M.; Santhosh, C.; Kumar, G. A.; Sardar, D. K.

    2016-02-01

    In the current study, we have determined the elemental compositions of synthesized rare earth doped phosphate glasses using a laboratory Laser-Induced Breakdown Spectroscopy (LIBS) system. LIBS spectra of this rare earth (samarium (Sm), thulium (Tm) and ytterbium (Yb)) doped glass samples with known composition are recorded using a highly sensitive detector. Major atomic emission lines of Sm, Tm and Yb found in LIBS spectra are reported. By considering the atomic emission line of phosphorous as an internal standard, calibration curves were constructed for all the rare earth concentrations. Very good linear regression coefficient (R2) values were obtained using this technique. Analytical predictive skill of LIBS was studied further using leave-one-out method. Low values of the reported correlation uncertainty between measured LIBS concentration ratio and certified concentration ratio confirms that LIBS technique has great potential for quantitative analysis of rare earth elements in glass matrix.

  18. [Quantitative analysis of contents in compound fertilizer and application research using near infrared reflectance spectroscopy].

    PubMed

    Song, Le; Zhang, Hong; Ni, Xiao-Yu; Wu, Lin; Liu, Bin-Mei; Yu, Li-Xiang; Wang, Qi; Wu, Yue-Jin

    2014-01-01

    In the present study, a new approach to fast determining the content of urea, biuret and moisture in compound fertilizer composed of urea, ammonium dihydrogenphosphate and potassium chloride was proposed by using near infrared diffuse reflectance spectroscopy. After preprocessing the original spectrum, partial least squares (PLS) models of urea, biuret and moisture were built with the R2 values of 0.9861, 0.9770 and 0.9713 respectively, the root mean square errors of cross validation were 2.59, 0.38, 0.132 respectively. And the prediction correlation factors were 0.9733, 0.9215 and 0.9679 respectively. The authors detected six kinds of compound fertilizer in market for the model verification, the correlation factors were 0.9237, 0.9786 and 0.9874 respectively. The data implied that the new method can be used for situ quality control in the production process of compound fertilizer. PMID:24783536

  19. Quantitative analysis of mebendazole polymorphs in pharmaceutical raw materials using near-infrared spectroscopy.

    PubMed

    da Silva, Vitor H; Gonalves, Jacqueline L; Vasconcelos, Fernanda V C; Pimentel, M Fernanda; Pereira, Claudete F

    2015-11-10

    This work evaluates the feasibility of using NIR spectroscopy for quantification of three polymorphs of mebendazole (MBZ) in pharmaceutical raw materials. Thirty ternary mixtures of polymorphic forms of MBZ were prepared, varying the content of forms A and C from 0 to 100% (w/w), and for form B from 0 to 30% (w/w). Reflectance NIR spectra were used to develop partial least square (PLS) regression models using all spectral variables and the variables with significant regression coefficients selected by the Jack-Knife algorithm (PLS/JK). MBZ polymorphs were quantified with RMSEP values of 2.37% w/w, 1.23% w/w and 1.48% w/w for polymorphs A, B and C, respectively. This is an easy, fast and feasible method for monitoring the quality of raw pharmaceutical materials of MBZ according to polymorph purity. PMID:26320077

  20. Quantitative Analysis of Microbicide Concentrations in Fluids, Gels and Tissues Using Confocal Raman Spectroscopy

    PubMed Central

    Chuchuen, Oranat; Henderson, Marcus H.; Sykes, Craig; Kim, Min Sung; Kashuba, Angela D. M.; Katz, David F.

    2013-01-01

    Topical vaginal anti-HIV microbicides are an important focus in female-based strategies to prevent the sexual transmission of HIV. Understanding microbicide pharmacokinetics is essential to development, characterization and implementation of efficacious microbicide drug delivery formulations. Current methods to measure drug concentrations in tissue (e.g., LC-MS/MS, liquid chromatography coupled with tandem mass spectrometry) are highly sensitive, but destructive and complex. This project explored the use of confocal Raman spectroscopy to detect microbicide drugs and to measure their local concentrations in fluids, drug delivery gels, and tissues. We evaluated three candidate microbicide drugs: tenofovir, Dapivirine and IQP-0528. Measurements were performed in freshly excised porcine buccal tissue specimens, gel vehicles and fluids using two Horiba Raman microscopes, one of which is confocal. Characteristic spectral peak calibrations for each drug were obtained using serial dilutions in the three matrices. These specific Raman bands demonstrated strong linear concentration dependences in the matrices and were characterized with respect to their unique vibrational signatures. At least one specific Raman feature was identified for each drug as a marker band for detection in tissue. Sensitivity of detection was evaluated in the three matrices. A specific peak was also identified for tenofovir diphosphate, the anti-HIV bioactive product of tenofovir after phosphorylation in host cells. Z-scans of drug concentrations vs. depth in excised tissue specimens, incubated under layers of tenofovir solution in a Transwell assay, showed decreasing concentration with depth from the surface into the tissue. Time-dependent concentration profiles were obtained from tissue samples incubated in the Transwell assay, for times ranging 30 minutes - 6 hours. Calibrations and measurements from tissue permeation studies for tenofovir showed good correlation with gold standard LC-MS/MS data. These results demonstrate that confocal Raman spectroscopy holds promise as a tool for practical, minimally invasive, label-free measurement of microbicide drug concentrations in fluids, gels and tissues. PMID:24386455

  1. [Study on temperature correctional models of quantitative analysis with near infrared spectroscopy].

    PubMed

    Zhang, Jun; Chen, Hua-cai; Chen, Xing-dan

    2005-06-01

    Effect of enviroment temperature on near infrared spectroscopic quantitative analysis was studied. The temperature correction model was calibrated with 45 wheat samples at different environment temperaturs and with the temperature as an external variable. The constant temperature model was calibated with 45 wheat samples at the same temperature. The predicted results of two models for the protein contents of wheat samples at different temperatures were compared. The results showed that the mean standard error of prediction (SEP) of the temperature correction model was 0.333, but the SEP of constant temperature (22 degrees C) model increased as the temperature difference enlarged, and the SEP is up to 0.602 when using this model at 4 degrees C. It was suggested that the temperature correctional model improves the analysis precision. PMID:16201365

  2. Quantitative Analysis of Metabolic Mixtures by 2D 13C-Constant-Time TOCSY NMR Spectroscopy

    PubMed Central

    Bingol, Kerem; Zhang, Fengli; Bruschweiler-Li, Lei; Brschweiler, Rafael

    2013-01-01

    An increasing number of organisms can be fully 13C-labeled, which has the advantage that their metabolomes can be studied by high-resolution 2D NMR 13C13C constant-time (CT) TOCSY experiments. Individual metabolites can be identified via database searching or, in the case of novel compounds, through the reconstruction of their backbone-carbon topology. Determination of quantitative metabolite concentrations is another key task. Because significant peak overlaps in 1D NMR spectra prevents straightforward quantification through 1D peak integrals, we demonstrate here the direct use of 13C13C CT-TOCSY spectra for metabolite quantification. This is accomplished through the quantum-mechanical treatment of the TOCSY magnetization transfer at short and long mixing times or by the use of analytical approximations, which are solely based on the knowledge of the carbon-backbone topologies. The methods are demonstrated for carbohydrate and amino-acid mixtures. PMID:23773204

  3. Quantitative diffuse reflectance infrared spectroscopy of cotton fabrics treated with a cyclodextrin derivative finishing auxiliary

    NASA Astrophysics Data System (ADS)

    Heise, H. M.; Kuckuk, R.; Damm, U.; Bereck, A.; Riegel, D.

    2005-06-01

    For the textile industry, infrared spectroscopic methods that are based on diffuse reflectance measurements can be used for the non-destructive analysis of polymer composition of the fabric materials including their auxiliaries. Our diffuse reflectance accessory allows the contact-free measurement of sample spots located on large and bulky samples with a sufficient spectral signal-to-noise ratio. In this study, the results of a quantitative analysis of a reactive auxiliary (cyclodextrin derivative) applied on cotton fabrics up to 5% (by weight) are shown and limitations of the diffuse reflectance measurement technique discussed. Reference values had been provided by the laborious Kjeldahl method. Multivariate calibration based on partial least squares was employed using the specific bands of the cyclodextrin derivative within the spectral interval of 1900-1480 cm -1, providing prediction results with around 5% of relative standard prediction error, based on mean sample population concentrations.

  4. Quantitative analysis of cyclic dimer fatty acid content in the dimerization product by proton NMR spectroscopy.

    PubMed

    Park, Kyun Joo; Kim, Minyoung; Seok, Seunghwan; Kim, Young-Wun; Kim, Do Hyun

    2015-10-01

    In this work, (1)H NMR is utilized for the quantitative analysis of a specific cyclic dimer fatty acid in a dimer acid mixture using the pseudo-standard material of mesitylene on the basis of its structural similarity. Mesitylene and cyclic dimer acid levels were determined using the signal of the proton on the cyclic ring (?=6.8) referenced to the signal of maleic acid (?=6.2). The content of the cyclic dimer fatty acid was successfully determined through the standard curve of mesitylene and the reported equation. Using the linearity of the mesitylene curve, the cyclic dimer fatty acid in the oil mixture was quantified. The results suggest that the proposed method can be used to quantify cyclic compounds in mixtures to optimize the dimerization process. PMID:25974673

  5. Quantitative degenerate four-wave mixing spectroscopy: Probes for molecular species

    SciTech Connect

    Farrow, R.; Rakestraw, D.; Paul, P.; Lucht, R.; Danehy, P.; Friedman-Hill, E.; Germann, G.

    1993-12-01

    Resonant degenerate four-wave mixing (DFWM) is currently the subject of intensive investigation as a sensitive diagnostic tool for molecular species. DFWM has the advantage of generating a coherent (beam-like) signal which results in null-background detection and provides excellent immunity to background-light interference. Since multiple one-photon resonances are involved in the signal generation process, the DFWM technique can allow sensitive detection of molecules via electronic, vibrational or rotational transitions. These properties combine to make DFWM a widely applicable diagnostic technique for the probing of molecular species. The authors are conducting fundamental and applied investigations of DFWM for quantitative measurements of trace species in reacting gases. During the past year, efforts have been focussed in two areas: (1) understanding the effects of collisional processes on the DFWM signal generation process, and (2) exploring the applicability of infrared DFWM to detect polyatomic molecules via rovibrational transitions.

  6. Quantitative optical spectroscopy can identify long-term local tumor control in irradiated murine head and neck xenografts

    NASA Astrophysics Data System (ADS)

    Vishwanath, Karthik; Klein, Daniel; Chang, Kevin; Schroeder, Thies; Dewhirst, Mark W.; Ramanujam, Nimmi

    2009-09-01

    Noninvasive and longitudinal monitoring of tumor oxygenation status using quantitative diffuse reflectance spectroscopy is used to test whether a final treatment outcome could be estimated from early optical signatures in a murine model of head and neck cancer when treated with radiation. Implanted tumors in the flank of 23 nude mice are exposed to 39 Gy of radiation, while 11 animals exposed to sham irradiation serve as controls. Diffuse optical reflectance is measured from the tumors at baseline (prior to irradiation) and then serially until 17 days posttreatment. The fastest and greatest increase in baseline-corrected blood oxygen saturation levels are observed from the animals that show complete tumor regression with no recurrence 90 days postirradiation, relative to both untreated and treated animals with local recurrences. These increases in saturation are observed starting 5 days posttreatment and last up to 17 days posttreatment. This preclinical study demonstrates that diffuse reflectance spectroscopy could provide a practical method far more effective than the growth delay assay to prognosticate treatment outcome in solid tumors and may hold significant translational promise.

  7. Quantitative analysis of oxide materials by laser-induced breakdown spectroscopy with argon as an internal standard

    NASA Astrophysics Data System (ADS)

    Lasheras, R. J.; Bello-Gálvez, C.; Anzano, J. M.

    2013-04-01

    Laser-induced breakdown spectroscopy (LIBS) is demonstrated as a quantitative technique for geochemical analysis. This study demonstrates the applicability of LIBS to multielemental analysis of minerals using argon as an internal standard. Laser-induced breakdown spectroscopy has been applied to measure elements in oxide form. In the present study, the contents of several oxides, such as Fe2O3, CaO and MgO, in geological samples from the Tierga Mine (Zaragoza, Spain) were analyzed by LIBS. An argon environment was used to eliminate interference from air at atmospheric pressure. Furthermore, argon was used as an internal standard. The result was enhanced signal and enhanced linearity of the calibration curves. The Fe2O3, CaO and MgO concentrations determined by LIBS were compared with the results obtained using another analytical technique, inductively coupled plasma optical emission spectrometry (ICP-OES). The concentrations found using LIBS were in good agreement with the values obtained by ICP-OES.

  8. Simultaneous quantitative analysis of mebendazole polymorphs A-C in powder mixtures by DRIFTS spectroscopy and ANN modeling.

    PubMed

    Kachrimanis, K; Rontogianni, M; Malamataris, S

    2010-02-01

    In the present study, a simple method, based on diffuse reflectance FTIR spectroscopy (DRIFTS) and artificial neural network (ANN) modeling is developed for the simultaneous quantitative analysis of mebendazole polymorphs A-C in powder mixtures. Spectral differences between the polymorphs are elucidated by computationally assisted band assignments on the basis of quantum chemical calculations, and subsequently, the spectra are preprocessed by calculation of 1st and 2nd derivatives. Then ANN models are fitted after PCA compression of the input space. Finally the predictive performance of the ANNs is compared with that of PLS regression. It was found that simultaneous quantitative analysis of forms A-C in powder mixtures is possible by fitting an ANN model to the 2nd derivative spectra even after PCA compression of the data (RMSEP of 1.75% for form A, 1.85% for B, and 1.65% for C), while PLS regression, applied for comparison purposes, results in acceptable predictions only within the 700-1750cm(-1) spectral range and after direct orthogonal signal correction (DOSC), with RMSEP values of 2.69%, 2.68%, and 3.40% for forms A, B, and C, respectively. Application of the ANN to commercial samples of raw material and formulation (suspension) proved its suitability for the prediction of polymorphic content. PMID:19833468

  9. Partial Least Squares and Neural Networks for Quantitative Calibration of Laser-induced Breakdown Spectroscopy (LIBs) of Geologic Samples

    NASA Technical Reports Server (NTRS)

    Anderson, R. B.; Morris, Richard V.; Clegg, S. M.; Humphries, S. D.; Wiens, R. C.; Bell, J. F., III; Mertzman, S. A.

    2010-01-01

    The ChemCam instrument [1] on the Mars Science Laboratory (MSL) rover will be used to obtain the chemical composition of surface targets within 7 m of the rover using Laser Induced Breakdown Spectroscopy (LIBS). ChemCam analyzes atomic emission spectra (240-800 nm) from a plasma created by a pulsed Nd:KGW 1067 nm laser. The LIBS spectra can be used in a semiquantitative way to rapidly classify targets (e.g., basalt, andesite, carbonate, sulfate, etc.) and in a quantitative way to estimate their major and minor element chemical compositions. Quantitative chemical analysis from LIBS spectra is complicated by a number of factors, including chemical matrix effects [2]. Recent work has shown promising results using multivariate techniques such as partial least squares (PLS) regression and artificial neural networks (ANN) to predict elemental abundances in samples [e.g. 2-6]. To develop, refine, and evaluate analysis schemes for LIBS spectra of geologic materials, we collected spectra of a diverse set of well-characterized natural geologic samples and are comparing the predictive abilities of PLS, cascade correlation ANN (CC-ANN) and multilayer perceptron ANN (MLP-ANN) analysis procedures.

  10. A Comparison of Multivariate and Pre-Processing Methods for Quantitative Laser-Induced Breakdown Spectroscopy of Geologic Samples

    NASA Technical Reports Server (NTRS)

    Anderson, R. B.; Morris, R. V.; Clegg, S. M.; Bell, J. F., III; Humphries, S. D.; Wiens, R. C.

    2011-01-01

    The ChemCam instrument selected for the Curiosity rover is capable of remote laser-induced breakdown spectroscopy (LIBS).[1] We used a remote LIBS instrument similar to ChemCam to analyze 197 geologic slab samples and 32 pressed-powder geostandards. The slab samples are well-characterized and have been used to validate the calibration of previous instruments on Mars missions, including CRISM [2], OMEGA [3], the MER Pancam [4], Mini-TES [5], and Moessbauer [6] instruments and the Phoenix SSI [7]. The resulting dataset was used to compare multivariate methods for quantitative LIBS and to determine the effect of grain size on calculations. Three multivariate methods - partial least squares (PLS), multilayer perceptron artificial neural networks (MLP ANNs) and cascade correlation (CC) ANNs - were used to generate models and extract the quantitative composition of unknown samples. PLS can be used to predict one element (PLS1) or multiple elements (PLS2) at a time, as can the neural network methods. Although MLP and CC ANNs were successful in some cases, PLS generally produced the most accurate and precise results.

  11. Quantitative monitoring of radiation induced skin toxicities in nude mice using optical biomarkers measured from diffuse optical reflectance spectroscopy

    PubMed Central

    Yohan, Darren; Kim, Anthony; Korpela, Elina; Liu, Stanley; Niu, Carolyn; Wilson, Brian C; Chin, Lee CL

    2014-01-01

    Monitoring the onset of erythema following external beam radiation therapy has the potential to offer a means of managing skin toxicities via biological targeted agents prior to full progression. However, current skin toxicity scoring systems are subjective and provide at best a qualitative evaluation. Here, we investigate the potential of diffuse optical spectroscopy (DOS) to provide quantitative metrics for scoring skin toxicity. A DOS fiberoptic reflectance probe was used to collect white light spectra at two probing depths using two short fixed source-collector pairs with optical probing depths sensitive to the skin surface. The acquired spectra were fit to a diffusion theory model of light transport in tissue to extract optical biomarkers (hemoglobin concentration, oxygen saturation, scattering power and slope) from superficial skin layers of nude mice, which were subjected to erythema inducing doses of ionizing radiation. A statistically significant increase in oxygenated hemoglobin (p < 0.0016) was found in the skin post-irradiation confirming previous reports. More interesting, we observed for the first time that the spectral scattering parameters, A (p = 0.026) and k (p = 0.011), were an indicator of erythema at day 6 and could potentially serve as an early detection optical biomarker of skin toxicity. Our data suggests that reflectance DOS may be employed to provide quantitative assessment of skin toxicities following curative doses of external beam radiation. PMID:24876997

  12. Quantitative X-ray Absorption and Emission Spectroscopies: Electronic Structure Elucidation of Cu2S and CuS

    PubMed Central

    Kumar, Prashant; Nagarajan, Rajamani

    2013-01-01

    The electronic structures of Cu2S and CuS have been under intense scrutiny, with the aim of understanding the relationship between their electronic structures and commercially important physical properties. Here, X-ray absorption and emission spectroscopic data have been analyzed using a quantitative, molecular orbital (MO) based approach to understand the electronic structure of these two complex systems. Cu2S is shown to have a significant amount of Cu2+ sites and therefore Cu0 centers. The presence of low-valent Cu is correlated with the electrical conductivity of Cu2S, especially at high temperatures. CuS is shown to have tetrahedral Cu2+ and trigonal Cu1+ sites, with crystal planes that have alternating high and low charge on the Cu centers. These alternating charges may contribute to internal energy transitions required for photoluminescence properties. The in-depth electronic structure solutions presented here not only solve a complicated much-debated problem, but also demonstrate the strength of quantitative MO based approach to X-ray spectroscopies PMID:23781327

  13. A comparison of Fourier transform infrared and near-infrared Fourier transform Raman spectroscopy for quantitative measurements: An application in polymorphism

    NASA Astrophysics Data System (ADS)

    Deeley, C. M.; Spragg, R. A.; Threlfall, T. L.

    Polymorphism in cortisone acetate, a synthetic adrenocortical steroid, and in a compound from a heart disease project has been studied with near-infrared Fourier transform Raman (NIR FT-Raman) spectroscopy. For cortisone acetate similar quantitative precision was obtained with both Raman and diffuse reflection IR measurements. The Raman measurements of the heart disease compound gave a calibration with a standard error of prediction of better than 2.5%. The combination of excellent precision with very convenient measurement of powders makes NIR FT-Raman spectroscopy a valuable tool for quantitative measurements of polymorphism.

  14. Quantitative analysis of carbonaceous aerosols using Laser-Induced Breakdown Spectroscopy: A study on mass loading induced plasma matrix effects.

    SciTech Connect

    Mukherjee, Dibyendu; Cheng, Mengdawn

    2008-01-01

    We present results indicating mass loading induced plasma matrix effects on the application of quantitative laser-induced breakdown spectroscopy (LIBS) for estimation of carbon contents in aerosols. An in-house flow-controlled powder-dispersion system generated carbonaceous aerosols with varying bi-modal particle size distributions ({approx} 1 {micro}m and 10 {micro}m median diameters), thereby resulting in a wide mass loading range. For ease of chemical handling and to eliminate toxic effects, common talcum powder was used as our standard aerosol. Normalized atomic species concentrations of C, i.e., (C)/(Si) ratios, were calculated from atomic emission lines of C I (248 nm), Si I (252 nm), and plasma temperatures estimated from a series of Mg I lines. The results show a decrease in (C)/(Si) ratio to about 65% of the initial value as relative mass loadings increased (5.5-100%) due to the increase in number concentrations of larger sized particles ({approx}10 {micro}m median diameter). As a comparison, normalized ratio of (Mg)/(Si) did not exhibit any marked change with increased mass loading. The normalized total absorption of photon flux across the C I (248 nm) spectral line indicated a strong correlation to the percentage decrease in (C)/(Si) ratio. We used an impactor with a cut-off size of around 10 {micro}m diameter to generate mono-modal aerosolized powders ({approx}1 {micro}m median diameter) that had lower relative mass loadings (0.32-0.16%). Similar LIBS analysis on these did not indicate any of the matrix effects. We conclude that for aerosol systems with widely varying mass loadings, quantitative LIBS analysis can be significantly affected by plasma matrix effects, specifically for the C I (248 nm) emission line as noticed in this study. This bears significance for the application of quantitative LIBS in the chemical characterization of all forms of carbonaceous aerosols.

  15. Quantitative determinations of levofloxacin and rifampicin in pharmaceutical and urine samples using nuclear magnetic resonance spectroscopy

    NASA Astrophysics Data System (ADS)

    Salem, A. A.; Mossa, H. A.; Barsoum, B. N.

    2005-11-01

    Rapid, specific and simple methods for determining levofloxacin and rifampicin antibiotic drugs in pharmaceutical and human urine samples were developed. The methods are based on 1H NMR spectroscopy using maleic acid as an internal standard and DMSO-d6 as NMR solvent. Integration of NMR signals at 8.9 and 8.2 ppm were, respectively, used for calculating the concentration of levofloxacin and rifampicin drugs per unit dose. Maleic acid signal at 6.2 ppm was used as the reference signal. Recoveries of (97.0-99.4) 0.5 and (98.3-99.7) 1.08% were obtained for pure levofloxacin and rifampicin, respectively. Corresponding recoveries of 98.5-100.3 and 96.8-100.0 were, respectively, obtained in pharmaceutical capsules and urine samples. Relative standard deviations (R.S.D.) values ?2.7 were obtained for analyzed drugs in pure, pharmaceutical and urine samples. Statistical Student's t-test gave t-values ?2.87 indicating insignificant difference between the real and the experimental values at the 95% confidence level. F-test revealed insignificant difference in precisions between the developed NMR methods and each of fluorimetric and HPLC methods for analyzing levofloxacin and rifampicin.

  16. Quantitative measurement of intracellular transport of nanocarriers by spatio-temporal image correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Coppola, S.; Pozzi, D.; Candeloro De Sanctis, S.; Digman, M. A.; Gratton, E.; Caracciolo, G.

    2013-03-01

    Spatio-temporal image correlation spectroscopy (STICS) is a powerful technique for assessing the nature of particle motion in complex systems although it has been rarely used to investigate the intracellular dynamics of nanocarriers so far. Here we introduce a method for characterizing the mode of motion of nanocarriers and for quantifying their transport parameters on different length scales from single-cell to subcellular level. Using this strategy we were able to study the mechanisms responsible for the intracellular transport of DOTAP-DOPC/DNA (DOTAP: 1,2-dioleoyl-3-trimethylammonium-propane; DOPC: dioleoylphosphocholine) and DC-Chol-DOPE/DNA (DC-Chol: 3?-[N-(N,N-dimethylaminoethane)-carbamoyl] cholesterol; DOPE: dioleoylphosphatidylethanolamine) lipoplexes in CHO-K1 (CHO: Chinese hamster ovary) live cells. Measurement of both diffusion coefficients and velocity vectors (magnitude and direction) averaged over regions of the cell revealed the presence of distinct modes of motion. Lipoplexes diffused slowly on the cell surface (diffusion coefficient: D ? 0.003 ?m2 s-1). In the cytosol, the lipoplexes motion was characterized by active transport with average velocity v ? 0.03 ?m2 s-1 and random motion. The method permitted us to generate an intracellular transport map showing several regions of concerted motion of lipoplexes.

  17. Quantitative analysis of ?-mangostin in hydrophilic ointment using near-infrared spectroscopy.

    PubMed

    Peerapattana, Jomjai; Otsuka, Kuniko; Hattori, Yusuke; Otsuka, Makoto

    2015-03-01

    The objective of this research was to quantify the ?-mangostin content in mangosteen pericarp (MP) ointment as a colloidal dispersion using near-infrared (NIR) spectroscopy. Various concentrations of MP (IP and EP) ointments containing both internal and external pericarps were prepared and the NIR spectra of these ointments were measured. The NIR spectrum of each ointment was correlated with ?-mangostin concentration by partial least square (PLS) regression. Validation of the models was performed and their predictive ability was also investigated. The equation and R(2) value for the prediction of ?-mangostin concentration in IP ointment were y=0.9843x+0.4441 and 0.9730 and those in EP ointment were y=0.9569x+0.1142 and 0.9136, respectively. The biases of the IP and EP ointment models were 0.23 and 0.00, respectively. The results showed that NIR could be a useful tool for the quality control of herbal medicine in hydrophilic ointment without any sample preparation. It could predict ?-mangostin content in hydrophilic ointment at very low concentration with sufficient accuracy. PMID:24517571

  18. Quantitative analysis of mixed hydrofluoric and nitric acids using Raman spectroscopy with partial least squares regression.

    PubMed

    Kang, Gumin; Lee, Kwangchil; Park, Haesung; Lee, Jinho; Jung, Youngjean; Kim, Kyoungsik; Son, Boongho; Park, Hyoungkuk

    2010-06-15

    Mixed hydrofluoric and nitric acids are widely used as a good etchant for the pickling process of stainless steels. The cost reduction and the procedure optimization in the manufacturing process can be facilitated by optically detecting the concentration of the mixed acids. In this work, we developed a novel method which allows us to obtain the concentrations of hydrofluoric acid (HF) and nitric acid (HNO(3)) mixture samples with high accuracy. The experiments were carried out for the mixed acids which consist of the HF (0.5-3wt%) and the HNO(3) (2-12wt%) at room temperature. Fourier Transform Raman spectroscopy has been utilized to measure the concentration of the mixed acids HF and HNO(3), because the mixture sample has several strong Raman bands caused by the vibrational mode of each acid in this spectrum. The calibration of spectral data has been performed using the partial least squares regression method which is ideal for local range data treatment. Several figures of merit (FOM) were calculated using the concept of net analyte signal (NAS) to evaluate performance of our methodology. PMID:20441916

  19. Quantitation of dexfenfluramine/d-norfenfluramine concentration in primate brain using 19F NMR spectroscopy.

    PubMed

    Christensen, J D; Babb, S M; Cohen, B M; Renshaw, P F

    1998-01-01

    Fluorine (19F) magnetic resonance spectroscopy (MRS) was used to quantify the combined concentration of the anorectic drug dexfenfluramine (DF) and its active metabolite d-norfenfluramine (dNF) in rhesus monkey brain. The accuracy of the MRS technique was assessed by comparison with gas chromatography. Brain 19F MRS signals were converted to brain DF + dNF concentrations after correction for signal relaxation losses and drug distribution in nonbrain tissue. Gas chromatography (GC) was used to assay brain DF and dNF concentrations following MRS evaluation. DF + dNF concentrations measured by 19F MRS averaged 104 +/- 36 microM (mean +/- SD) and GC measurements averaged 71 +/- 12 microM. Correction for the distribution of DF and its metabolites in nonbrain tissue yielded a DF + metabolite brain concentration that was within one standard deviation of the GC-derived value. The concentration of DF plus dNF measured by 19F MRS was similar to or greater than the value obtained by GC, which indicates that DF and its active metabolite dNF are fully detected by 19F MRS in primate brain in vivo. The application of these techniques to human subjects should enable the measurement of low micromolar-range brain concentrations of DF and other fluorinated drugs. PMID:9438448

  20. Microfluidic impedance spectroscopy as a tool for quantitative biology and biotechnology

    PubMed Central

    Sabuncu, Ahmet C.; Zhuang, Jie; Kolb, Juergen F.; Beskok, Ali

    2012-01-01

    A microfluidic device that is able to perform dielectric spectroscopy is developed. The device consists of a measurement chamber that is 250??m thick and 750??m in radius. Around 1000 cells fit inside the chamber assuming average quantities for cell radius and volume fraction. This number is about 1000 folds lower than the capacity of conventional fixtures. A T-cell leukemia cell line Jurkat is tested using the microfluidic device. Measurements of deionized water and salt solutions are utilized to determine parasitic effects and geometric capacitance of the device. Physical models, including Maxwell-Wagner mixture and double shell models, are used to derive quantities for sub-cellular units. Clausius-Mossotti factor of Jurkat cells is extracted from the impedance spectrum. Effects of cellular heterogeneity are discussed and parameterized. Jurkat cells are also tested with a time domain reflectometry system for verification of the microfluidic device. Results indicate good agreement of values obtained with both techniques. The device can be used as a unique cell diagnostic tool to yield information on sub-cellular units. PMID:23853680

  1. Qualitative and quantitative analysis of chlorinated solvents using Raman spectroscopy and machine learning

    NASA Astrophysics Data System (ADS)

    Conroy, Jennifer; Ryder, Alan G.; Leger, Marc N.; Hennessey, Kenneth; Madden, Michael G.

    2005-06-01

    The unambiguous identification and quantification of hazardous materials is of increasing importance in many sectors such as waste disposal, pharmaceutical manufacturing, and environmental protection. One particular problem in waste disposal and chemical manufacturing is the identification of solvents into chlorinated or non-chlorinated. In this work we have used Raman spectroscopy as the basis for a discrimination and quantification method for chlorinated solvents. Raman spectra of an extensive collection of solvent mixtures (200+) were collected using a JY-Horiba LabRam, infinity with a 488 nm excitation source. The solvent mixtures comprised of several chlorinated solvents: dichloromethane, chloroform, and 1,1,1-trichloroethane, mixed with solvents such as toluene, cyclohexane and/or acetone. The spectra were then analysed using a variety of chemometric techniques (Principal Component Analysis and Principal Component Regression) and machine learning (Neural Networks and Genetic Programming). In each case models were developed to identify the presence of chlorinated solvents in mixtures at levels of ~5%, to identify the type of chlorinated solvent and then to accurately quantify the amount of chlorinated solvent.

  2. Vibrational spectroscopy and chemometrics for rapid, quantitative analysis of bitter acids in hops (Humulus lupulus).

    PubMed

    Killeen, Daniel P; Andersen, David H; Beatson, Ron A; Gordon, Keith C; Perry, Nigel B

    2014-12-31

    Hops, Humulus lupulus, are grown worldwide for use in the brewing industry to impart characteristic flavor and aroma to finished beer. Breeders produce many varietal crosses with the aim of improving and diversifying commercial hops varieties. The large number of crosses critical to a successful breeding program imposes high demands on the supporting chemical analytical laboratories. With the aim of reducing the analysis time associated with hops breeding, quantitative partial least-squares regression (PLS-R) models have been produced, relating reference data acquired by the industrial standard HPLC and UV methods, to vibrational spectra of the same, chemically diverse hops sample set. These models, produced from rapidly acquired infrared (IR), near-infrared (NIR), and Raman spectra, were appraised using standard statistical metrics. Results demonstrated that all three spectroscopic methods could be used for screening hops for ?-acid, total bitter acids, and cohumulone concentrations in powdered hops. Models generated from Raman and IR spectra also showed potential for use in screening hops varieties for xanthohumol concentrations. NIR analysis was performed using both a standard benchtop spectrometer and a portable NIR spectrometer, with comparable results obtained by both instruments. Finally, some important vibrational features of cohumulone, colupulone, and xanthohumol were assigned using DFT calculations, which allow more insightful interpretation of PLS-R latent variable plots. PMID:25485767

  3. Quantitative analysis of single-molecule force spectroscopy on folded chromatin fibers

    PubMed Central

    Meng, He; Andresen, Kurt; vanNoort, John

    2015-01-01

    Single-molecule techniques allow for picoNewton manipulation and nanometer accuracy measurements of single chromatin fibers. However, the complexity of the data, the heterogeneity of the composition of individual fibers and the relatively large fluctuations in extension of the fibers complicate a structural interpretation of such force-extension curves. Here we introduce a statistical mechanics model that quantitatively describes the extension of individual fibers in response to force on a per nucleosome basis. Four nucleosome conformations can be distinguished when pulling a chromatin fiber apart. A novel, transient conformation is introduced that coexists with single wrapped nucleosomes between 3 and 7 pN. Comparison of force-extension curves between single nucleosomes and chromatin fibers shows that embedding nucleosomes in a fiber stabilizes the nucleosome by 10 kBT. Chromatin fibers with 20- and 50-bp linker DNA follow a different unfolding pathway. These results have implications for accessibility of DNA in fully folded and partially unwrapped chromatin fibers and are vital for understanding force unfolding experiments on nucleosome arrays. PMID:25779043

  4. Fiber optic based multiparametric spectroscopy in vivo: Toward a new quantitative tissue vitality index

    NASA Astrophysics Data System (ADS)

    Kutai-Asis, Hofit; Barbiro-Michaely, Efrat; Deutsch, Assaf; Mayevsky, Avraham

    2006-02-01

    In our previous publication (Mayevsky et al SPIE 5326: 98-105, 2004) we described a multiparametric fiber optic system enabling the evaluation of 4 physiological parameters as indicators of tissue vitality. Since the correlation between the various parameters may differ in various pathophysiological conditions there is a need for an objective quantitative index that will integrate the relative changes measured in real time by the multiparametric monitoring system into a single number-vitality index. Such an approach to calculate tissue vitality index is critical for the possibility to use such an instrument in clinical environments. In the current presentation we are reporting our preliminary results indicating that calculation of an objective tissue vitality index is feasible. We used an intuitive empirical approach based on the comparison between the calculated index by the computer and the subjective evaluation made by an expert in the field of physiological monitoring. We used the in vivo brain of rats as an animal model in our current studies. The rats were exposed to anoxia, ischemia and cortical spreading depression and the responses were recorded in real time. At the end of the monitoring session the results were analyzed and the tissue vitality index was calculated offline. Mitochondrial NADH, tissue blood flow and oxy-hemoglobin were used to calculate the vitality index of the brain in vivo, where each parameter received a different weight, in each experiment type based on their significance. It was found that the mitochondrial NADH response was the main factor affected the calculated vitality index.

  5. Quantitative estimates of vascularity in solid tumors by non-invasive near-infrared spectroscopy.

    PubMed

    Kragh, M; Quistorff, B; Lund, E L; Kristjansen, P E

    2001-01-01

    We examined the relationship between non-invasive estimates of the tumor hemoglobin concentration by near-infrared spectroscopy (NIRS) and histological scores of tumor vascularity by Chalkley counts in seven tumor lines in nude mice [malignant gliomas: U87, U118, U373; small cell lung cancers (SCLC): 54A, 54B, DMS79; prostate cancer: MatLyLu (MLL)]. We also evaluated the effect of continuous anti-angiogenic treatment with TNP-470 on tumor hemoglobin concentration and tumor vascularity in U87 and MLL tumors. Non-invasive NIRS recordings were performed with a custom-built flash near-infrared spectrometer using light guide-coupled reflectance measurements at 800+/-10 nm. Chalkley counts were obtained from CD31-immunostained cryosections. The NIRS recordings in arbitrary absorbance units increased with tumor size in the individual tumors until a plateau was reached at approximately 150 mm(3). This plateau was relatively tumor line-specific. NIRS recordings at the plateau phase were strongly correlated (P<.001, n=71) to the histological vessel score (Chalkley count) of the same individual tumors excised immediately after the NIRS was performed. Non-invasive NIRS recordings of the highly vascularized gliomas (U87, U118, and U373) plus the MatLyLu tumor line were significantly higher than the three less vascularized SCLC tumor lines (P<.001). Continuous treatment with the anti-angiogenic compound TNP-470, an endothelial cell inhibitor, significantly retarded tumor growth in both U87 and MLL tumors, but all tumors eventually grew. When comparing treated and untreated tumors of similar size, both NIRS recordings and Chalkley counts were significantly lower in TNP-470-treated tumors (P<.05). In conclusion, the NIRS technique provides a non-invasive measure of the degree of vascularization in untreated tumors and the NIRS technique can measure modifications in tumor vascularization by anti-angiogenic therapy. PMID:11571632

  6. Qualitative and quantitative determination of human biomarkers by laser photoacoustic spectroscopy methods

    NASA Astrophysics Data System (ADS)

    Popa, C.; Bratu, A. M.; Matei, C.; Cernat, R.; Popescu, A.; Dumitras, D. C.

    2011-07-01

    The hypothesis that blood, urine and other body fluids and tissues can be sampled and analyzed to produce clinical information for disease diagnosis or therapy monitoring is the basis of modern clinical diagnosis and medical practice. The analysis of breath air has major advantages because it is a non-invasive method, represents minimal risk to personnel collecting the samples and can be often sampled. Breath air samples from the human subjects were collected using aluminized bags from QuinTron and analyzed using the laser photoacoustic spectroscopy (LPAS) technique. LPAS is used to detect traces of ethylene in breath air resulting from lipid peroxidation in lung epithelium following the radiotherapy and also traces of ammonia from patients subjected to hemodialysis for treatment of renal failure. In the case of patients affected by cancer and treated by external radiotherapy, all measurements were done at 10P(14) CO2 laser line, where the ethylene absorption coefficient has the largest value (30.4 cm-1 atm-1), whereas for patients affected by renal failure and treated by standard dialysis, all measurements were performed at 9R(30) CO2 laser line, where the ammonia absorption coefficient has the maximum value of 57 cm-1 atm-1. The levels of ethylene and ammonia in exhaled air, from patients with cancer and renal failure, respectively, were measured and compared with breath air contents from healthy humans. Human gas biomarkers were measured at sub-ppb (parts per billion) concentration sensitivities. It has been demonstrated that LPAS technique will play an important role in the future of exhaled breath air analysis. The key attributes of this technique are sensitivity, selectivity, fast and real time response, as well as its simplicity.

  7. Electrically Injected UV-Visible Nanowire Lasers

    SciTech Connect

    Wang, George T.; Li, Changyi; Li, Qiming; Liu, Sheng; Wright, Jeremy Benjamin; Brener, Igal; Luk, Ting -Shan; Chow, Weng W.; Leung, Benjamin; Figiel, Jeffrey J.; Koleske, Daniel D.; Lu, Tzu-Ming

    2015-09-01

    There is strong interest in minimizing the volume of lasers to enable ultracompact, low-power, coherent light sources. Nanowires represent an ideal candidate for such nanolasers as stand-alone optical cavities and gain media, and optically pumped nanowire lasing has been demonstrated in several semiconductor systems. Electrically injected nanowire lasers are needed to realize actual working devices but have been elusive due to limitations of current methods to address the requirement for nanowire device heterostructures with high material quality, controlled doping and geometry, low optical loss, and efficient carrier injection. In this project we proposed to demonstrate electrically injected single nanowire lasers emitting in the important UV to visible wavelengths. Our approach to simultaneously address these challenges is based on high quality III-nitride nanowire device heterostructures with precisely controlled geometries and strong gain and mode confinement to minimize lasing thresholds, enabled by a unique top-down nanowire fabrication technique.

  8. Computer Aided Theragnosis Using Quantitative Ultrasound Spectroscopy and Maximum Mean Discrepancy in Locally Advanced Breast Cancer.

    PubMed

    Gangeh, Mehrdad J; Tadayyon, Hadi; Sannachi, Lakshmanan; Sadeghi-Naini, Ali; Tran, William T; Czarnota, Gregory J

    2016-03-01

    A noninvasive computer-aided-theragnosis (CAT) system was developed for the early therapeutic cancer response assessment in patients with locally advanced breast cancer (LABC) treated with neoadjuvant chemotherapy. The proposed CAT system was based on multi-parametric quantitative ultrasound (QUS) spectroscopic methods in conjunction with advanced machine learning techniques. Specifically, a kernel-based metric named maximum mean discrepancy (MMD), a technique for learning from imbalanced data based on random undersampling, and supervised learning were investigated with response-monitoring data from LABC patients. The CAT system was tested on 56 patients using statistical significance tests and leave-one-subject-out classification techniques. Textural features using state-of-the-art local binary patterns (LBP), and gray-scale intensity features were extracted from the spectral parametric maps in the proposed CAT system. The system indicated significant differences in changes between the responding and non-responding patient populations as well as high accuracy, sensitivity, and specificity in discriminating between the two patient groups early after the start of treatment, i.e., on weeks 1 and 4 of several months of treatment. The proposed CAT system achieved an accuracy of 85%, 87%, and 90% on weeks 1, 4 and 8, respectively. The sensitivity and specificity of developed CAT system for the same times was 85%, 95%, 90% and 85%, 85%, 91%, respectively. The proposed CAT system thus establishes a noninvasive framework for monitoring cancer treatment response in tumors using clinical ultrasound imaging in conjunction with machine learning techniques. Such a framework can potentially facilitate the detection of refractory responses in patients to treatment early on during a course of therapy to enable possibly switching to more efficacious treatments. PMID:26529750

  9. Quantitative spectroscopy of blue supergiants in metal-poor dwarf galaxy NGC 3109

    SciTech Connect

    Hosek, Matthew W. Jr.; Kudritzki, Rolf-Peter; Bresolin, Fabio; Urbaneja, Miguel A.; Przybilla, Norbert; Evans, Christopher J.; Pietrzy?ski, Grzegorz; Gieren, Wolfgang; Carraro, Giovanni E-mail: kud@ifa.hawaii.edu E-mail: Miguel.Urbaneja-Perez@uibk.ac.at E-mail: chris.evans@stfc.ac.uk E-mail: wgieren@astro-udec.cl

    2014-04-20

    We present a quantitative analysis of the low-resolution (?4.5 ) spectra of 12 late-B and early-A blue supergiants (BSGs) in the metal-poor dwarf galaxy NGC 3109. A modified method of analysis is presented which does not require use of the Balmer jump as an independent T {sub eff} indicator, as used in previous studies. We determine stellar effective temperatures, gravities, metallicities, reddening, and luminosities, and combine our sample with the early-B-type BSGs analyzed by Evans et al. to derive the distance to NGC 3109 using the flux-weighted gravity-luminosity relation (FGLR). Using primarily Fe-group elements, we find an average metallicity of [ Z-bar ] = 0.67 0.13, and no evidence of a metallicity gradient in the galaxy. Our metallicities are higher than those found by Evans et al. based on the oxygen abundances of early-B supergiants ([ Z-bar ] = 0.93 0.07), suggesting a low ?/Fe ratio for the galaxy. We adjust the position of NGC 3109 on the BSG-determined galaxy mass-metallicity relation accordingly and compare it to metallicity studies of H II regions in star-forming galaxies. We derive an FGLR distance modulus of 25.55 0.09 (1.27 Mpc) that compares well with Cepheid and tip of the red giant branch distances. The FGLR itself is consistent with those found in other galaxies, demonstrating the reliability of this method as a measure of extragalactic distances.

  10. Quantitative analysis of sulfur functional groups in natural organic matter by XANES spectroscopy

    NASA Astrophysics Data System (ADS)

    Manceau, Alain; Nagy, Kathryn L.

    2012-12-01

    Two new approaches to quantify sulfur functionalities in natural organic matter from S K-edge XANES spectroscopy are presented. In the first, the K-edge spectrum is decomposed into Gaussian and two arctangent functions, as in the usual Gaussian curve fitting (GCF) method, but the applicability of the model is improved by a rigorous simulation procedure that constrains the model-fit to converge toward chemically and physically realistic values. Fractions of each type of functionality are obtained after spectral decomposition by correcting Gaussian areas for the change in X-ray absorption cross-section with increasing oxidation state. This correction is made using published calibration curves and a new curve obtained in this study. Calibration-induced errors, inherent to the choice of a particular curve, are typically lower than 5% of total sulfur for oxidized species (e.g., sulfate), may reach 10% for organic reduced sulfur, and may be as high as 30-40% for inorganic reduced sulfur. A generic curve, which reduces the calibration-induced uncertainty by a factor of two on data collected to avoid X-ray overabsorption, is derived. In the second analytical scheme, the K-edge spectrum is partitioned into a weighted sum of component species, as in the usual linear combination fitting (LCF) method, but is fit to an extended database of reference spectra under the constraint of non-negativity in the loadings (Combo fit). The fraction of each sulfur functionality is taken as the sum of all positive fractions of references with similar oxidation state of sulfur. The two proposed methods are applied to eight humic and fulvic acids from the International Humic Substances Society (IHSS). The nature and fractions of sulfur functionalities obtained by the two analytical approaches are consistent with each other. The accuracy of the derived values, expressed as the difference in values of a fraction obtained on the same material by the two independent methods, is on average 4.5 3.0% of total sulfur for exocyclic reduced sulfur, 4.1 2.1% for heterocyclic reduced sulfur, and 1.6 1.4% for sulfate. Total reduced sulfur has a better accuracy of estimation (2.4 1.6%) than either exocyclic and heterocyclic sulfur, because the errors on the two reduced pools have opposite sign. Experimental difficulties and uncertainties of the results associated with the analysis of concentrated and heterogeneous samples are discussed. The spectra of the IHSS materials and the reference compounds are made available as an open source for interlaboratory testing.

  11. Experimental spectroscopic (FTIR, FT-Raman, FT-NMR, UV-Visible) and DFT studies of 1-ethyl-1,4-dihydro-7-methyl-4oxo-1,8 napthyridine-3-carboxylic acids.

    PubMed

    Muthu, S; Elamurugu Porchelvi, E

    2013-12-01

    The solid phase FTIR and FT-Raman spectra of 1-ethyl-1,4-dihydro-7-methyl-4oxo-1,8 napthyridine-3-carboxylic acid (EDMONCA) have been recorded in the regions 4000-500 and 4000-400 cm(-1) respectively. The equilibrium geometry, harmonic vibrational frequencies have been investigated by DFT/B3LYP and B3PW91 methods with 6-311G (d,p) basis set. The different between the observed and scaled wave number values of most of the fundamental is very small. The assignments of the vibrational spectra have been carried out with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFFM). Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. UV-Visible spectrum of the compound was recorded and the electronic properties HOMO and LOMO energies were measured. The electric dipole moment (?D) and first hyperpolarizability (?tot) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results also show that the EDMONCA molecule may have microscopic nonlinear optics (NLO) behavior with non-zero values. (1)H and (13)C NMR spectra were recorded and (1)H and (13)C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. Thermal stability of EDMONCA was studied by thermogravimetric analysis (TGA). Next Fukui function was calculated to explain the chemical selectivity or reactivity site in EDMONCA. Finally molecular electrostatic potential (MEP) and other molecular properties were performed. PMID:23948564

  12. Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods.

    PubMed

    Saravanan, S; Balachandran, V

    2014-09-15

    This study represents an integral approach towards understanding the electronic and structural aspects of 3-tert-butyl-4-methoxyphenol (TBMP). Fourier-transform Infrared (FT-IR) and Fourier-transform Raman (FT-Raman) spectra of TBMP was recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) methods using 6-311++G (d,p) basis set. The most stable conformer of TBMP was identified from the computational results. The assignments of 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 (?0) and related properties (?, ?0 and ??) of TBMP have been discussed. The stability and charge delocalization of the molecule was studied by Natural Bond Orbital (NBO) analysis. UV-Visible spectrum and effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach with B3LYP/6-311++G (d,p) level of theory. The molecule orbital contributions are studied by density of energy states (DOSs). The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MEP). Mulliken analysis of atomic charges is also calculated. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacities, standard entropy and standard enthalpy changes with temperatures. Global hardness, global softness, global electrophilicity and ionization potential of the title compound are determined. PMID:24813291

  13. A method for quantitative mapping of thick oil spills using imaging spectroscopy

    USGS Publications Warehouse

    Clark, Roger N.; Swayze, Gregg A.; Leifer, Ira; Livo, K. Eric; Kokaly, Raymond F.; Hoefen, Todd; Lundeen, Sarah; Eastwood, Michael; Green, Robert O.; Pearson, Neil; Sarture, Charles; McCubbin, Ian; Roberts, Dar; Bradley, Eliza; Steele, Denis; Ryan, Thomas; Dominguez, Roseanne; The Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) Team

    2010-01-01

    In response to the Deepwater Horizon oil spill in the Gulf of Mexico, a method of near-infrared imaging spectroscopic analysis was developed to map the locations of thick oil floating on water. Specifically, this method can be used to derive, in each image pixel, the oil-to-water ratio in oil emulsions, the sub-pixel areal fraction, and its thicknesses and volume within the limits of light penetration into the oil (up to a few millimeters). The method uses the shape of near-infrared (NIR) absorption features and the variations in the spectral continuum due to organic compounds found in oil to identify different oil chemistries, including its weathering state and thickness. The method is insensitive to complicating conditions such as moderate aerosol scattering and reflectance level changes from other conditions, including moderate sun glint. Data for this analysis were collected by the NASA Airborne Visual Infrared Imaging Spectrometer (AVIRIS) instrument, which was flown over the oil spill on May 17, 2010. Because of the large extent of the spill, AVIRIS flight lines could cover only a portion of the spill on this relatively calm, nearly cloud-free day. Derived lower limits for oil volumes within the top few millimeters of the ocean surface directly probed with the near-infrared light detected in the AVIRIS scenes were 19,000 (conservative assumptions) to 34,000 (aggressive assumptions) barrels of oil. AVIRIS covered about 30 percent of the core spill area, which consisted of emulsion plumes and oil sheens. Areas of oil sheen but lacking oil emulsion plumes outside of the core spill were not evaluated for oil volume in this study. If the core spill areas not covered by flight lines contained similar amounts of oil and oil-water emulsions, then extrapolation to the entire core spill area defined by a MODIS (Terra) image collected on the same day indicates a minimum of 66,000 to 120,000 barrels of oil was floating on the surface. These estimates are preliminary and subject to revision pending further analysis. Based on laboratory measurements, near-infrared (NIR) photons penetrate only a few millimeters into oil-water emulsions. As such, the oil volumes derived with this method are lower limits. Further, the detection is only of thick surface oil and does not include sheens, underwater oil, or oil that had already washed onto beaches and wetlands, oil that had been burned or evaporated as of May 17. Because NIR light penetration within emulsions is limited, and having made field observations that oil emulsions sometimes exceeded 20 millimeters in thickness, we estimate that the volume of oil, including oil thicker than can be probed in the AVIRIS imagery, is possibly as high as 150,000 barrels in the AVIRIS scenes. When this value is projected to the entire spill, it gives a volume of about 500,000 barrels for thick oil remaining on the sea surface as of May 17. AVIRIS data cannot be used to confirm this higher volume, and additional field work including more in-situ measurements of oil thickness would be required to confirm this higher oil volume. Both the directly detected minimum range of oil volume, and the higher possible volume projection for oil thicker than can be probed with NIR spectroscopy imply a significantly higher total volume of oil relative to that implied by the early NOAA (National Oceanic and Atmospheric Administration) estimate of 5,000 barrels per day reported on their Web site.

  14. Highly-accelerated quantitative 2D and 3D localized spectroscopy with linear algebraic modeling (SLAM) and sensitivity encoding

    NASA Astrophysics Data System (ADS)

    Zhang, Yi; Gabr, Refaat E.; Zhou, Jinyuan; Weiss, Robert G.; Bottomley, Paul A.

    2013-12-01

    Noninvasive magnetic resonance spectroscopy (MRS) with chemical shift imaging (CSI) provides valuable metabolic information for research and clinical studies, but is often limited by long scan times. Recently, spectroscopy with linear algebraic modeling (SLAM) was shown to provide compartment-averaged spectra resolved in one spatial dimension with many-fold reductions in scan-time. This was achieved using a small subset of the CSI phase-encoding steps from central image k-space that maximized the signal-to-noise ratio. Here, SLAM is extended to two- and three-dimensions (2D, 3D). In addition, SLAM is combined with sensitivity-encoded (SENSE) parallel imaging techniques, enabling the replacement of even more CSI phase-encoding steps to further accelerate scan-speed. A modified SLAM reconstruction algorithm is introduced that significantly reduces the effects of signal nonuniformity within compartments. Finally, main-field inhomogeneity corrections are provided, analogous to CSI. These methods are all tested on brain proton MRS data from a total of 24 patients with brain tumors, and in a human cardiac phosphorus 3D SLAM study at 3T. Acceleration factors of up to 120-fold versus CSI are demonstrated, including speed-up factors of 5-fold relative to already-accelerated SENSE CSI. Brain metabolites are quantified in SLAM and SENSE SLAM spectra and found to be indistinguishable from CSI measures from the same compartments. The modified reconstruction algorithm demonstrated immunity to maladjusted segmentation and errors from signal heterogeneity in brain data. In conclusion, SLAM demonstrates the potential to supplant CSI in studies requiring compartment-average spectra or large volume coverage, by dramatically reducing scan-time while providing essentially the same quantitative results.

  15. Highly-accelerated quantitative 2D and 3D localized spectroscopy with linear algebraic modeling (SLAM) and sensitivity encoding.

    PubMed

    Zhang, Yi; Gabr, Refaat E; Zhou, Jinyuan; Weiss, Robert G; Bottomley, Paul A

    2013-12-01

    Noninvasive magnetic resonance spectroscopy (MRS) with chemical shift imaging (CSI) provides valuable metabolic information for research and clinical studies, but is often limited by long scan times. Recently, spectroscopy with linear algebraic modeling (SLAM) was shown to provide compartment-averaged spectra resolved in one spatial dimension with many-fold reductions in scan-time. This was achieved using a small subset of the CSI phase-encoding steps from central image k-space that maximized the signal-to-noise ratio. Here, SLAM is extended to two- and three-dimensions (2D, 3D). In addition, SLAM is combined with sensitivity-encoded (SENSE) parallel imaging techniques, enabling the replacement of even more CSI phase-encoding steps to further accelerate scan-speed. A modified SLAM reconstruction algorithm is introduced that significantly reduces the effects of signal nonuniformity within compartments. Finally, main-field inhomogeneity corrections are provided, analogous to CSI. These methods are all tested on brain proton MRS data from a total of 24 patients with brain tumors, and in a human cardiac phosphorus 3D SLAM study at 3T. Acceleration factors of up to 120-fold versus CSI are demonstrated, including speed-up factors of 5-fold relative to already-accelerated SENSE CSI. Brain metabolites are quantified in SLAM and SENSE SLAM spectra and found to be indistinguishable from CSI measures from the same compartments. The modified reconstruction algorithm demonstrated immunity to maladjusted segmentation and errors from signal heterogeneity in brain data. In conclusion, SLAM demonstrates the potential to supplant CSI in studies requiring compartment-average spectra or large volume coverage, by dramatically reducing scan-time while providing essentially the same quantitative results. PMID:24188921

  16. Highly-accelerated quantitative 2D and 3D localized spectroscopy with linear algebraic modeling (SLAM) and sensitivity encoding

    PubMed Central

    Zhang, Yi; Gabr, Refaat E.; Zhou, Jinyuan; Weiss, Robert G.; Bottomley, Paul A.

    2013-01-01

    Noninvasive magnetic resonance spectroscopy (MRS) with chemical shift imaging (CSI) provides valuable metabolic information for research and clinical studies, but is often limited by long scan times. Recently, spectroscopy with linear algebraic modeling (SLAM) was shown to provide compartment-averaged spectra resolved in one spatial dimension with many-fold reductions in scan-time. This was achieved using a small subset of the CSI phase-encoding steps from central image k-space that maximized the signal-to-noise ratio. Here, SLAM is extended to two- and three-dimensions (2D, 3D). In addition, SLAM is combined with sensitivity-encoded (SENSE) parallel imaging techniques, enabling the replacement of even more CSI phase-encoding steps to further accelerate scan-speed. A modified SLAM reconstruction algorithm is introduced that significantly reduces the effects of signal nonuniformity within compartments. Finally, main-field inhomogeneity corrections are provided, analogous to CSI. These methods are all tested on brain proton MRS data from a total of 24 patients with brain tumors, and in a human cardiac phosphorus 3D SLAM study at 3T. Acceleration factors of up to 120-fold versus CSI are demonstrated, including speed-up factors of 5-fold relative to already-accelerated SENSE CSI. Brain metabolites are quantified in SLAM and SENSE SLAM spectra and found to be indistinguishable from CSI measures from the same compartments. The modified reconstruction algorithm demonstrated immunity to maladjusted segmentation and errors from signal heterogeneity in brain data. In conclusion, SLAM demonstrates the potential to supplant CSI in studies requiring compartment-average spectra or large volume coverage, by dramatically reducing scan-time while providing essentially the same quantitative results. PMID:24188921

  17. [Research on the Quantitative Analysis for In-Situ Detection of Acid Radical Ions Using Laser Raman Spectroscopy].

    PubMed

    Chen, Jing; Li, Ying; Du, Zeng-feng; Gu, Yan-hong; Guo, Jin-jia

    2015-09-01

    Laser Raman spectroscopy as an in situ analytical technology can enable detailed investigation of the ocean environment. It is necessary to set up a quantitative analysis method based on laser Raman spectroscopy to understand the marine status in situ. In the laboratory investigations, varied concentration of HCO3(-), SO4(2-) and coastal waters of Qingdao are taken as the samples, operating 532 nm of laser, using fiber optic probes to simulate detection mode in situ. Raman spectra are analyzed using the method of internal standard normalization, multiple linear regression (MLR), general Partial Least Squares (PLS) and PLS based on dominant factor respectively in data processing. It was found that correlation coefficients of calibration curves are not high in internal standard normalization method and predicted relative errors on the prepared samples are much high, so internal standard normalization method cannot be effectively used in the quantitative analysis of HCO3(-), SO4(2-) in the water. And with the multiple linear regression, the analysis accuracy was improved effectively. The calibration curve of PLS based on dominant factor showed that the SO4(2-) and HCO3(-) of pre-made solution with correlation coefficient R2 of 0.990 and 0.916 respectively. The 30 mmol · L(-1) of SO4(2-) and 20 mmol · L(-1) of HCO3(-) in two target samples were determined with the relative errors lower than 3.262% and 5.267% respectively. SO4(2-) in the coastal waters as the research object was analyzed by above-mentioned methods, comparing with 28.01 mmol · L(-1) by ion chromatography. It was demonstrated that PLS based on dominant factor method is superior to the rest of the three analysis methods, which can be used in situ calibration, with the mean relative error about 1.128%. All the results show that analysis accuracy would be improved by the PLS based on dominant factor method to predict concentration of acid radical ions. PMID:26669165

  18. Spatial modulation spectroscopy for imaging and quantitative analysis of single dye-doped organic nanoparticles inside cells

    NASA Astrophysics Data System (ADS)

    Devadas, Mary Sajini; Devkota, Tuphan; Guha, Samit; Shaw, Scott K.; Smith, Bradley D.; Hartland, Gregory V.

    2015-05-01

    Imaging of non-fluorescent nanoparticles in complex biological environments, such as the cell cytosol, is a challenging problem. For metal nanoparticles, Rayleigh scattering methods can be used, but for organic nanoparticles, such as dye-doped polymer beads or lipid nanoparticles, light scattering does not provide good contrast. In this paper, spatial modulation spectroscopy (SMS) is used to image single organic nanoparticles doped with non-fluorescent, near-IR croconaine dye. SMS is a quantitative imaging technique that yields the absolute extinction cross-section of the nanoparticles, which can be used to determine the number of dye molecules per particle. SMS images were recorded for particles within EMT-6 breast cancer cells. The measurements allowed mapping of the nanoparticle location and the amount of dye in a single cell. The results demonstrate how SMS can facilitate efforts to optimize dye-doped nanoparticles for effective photothermal therapy of cancer.Imaging of non-fluorescent nanoparticles in complex biological environments, such as the cell cytosol, is a challenging problem. For metal nanoparticles, Rayleigh scattering methods can be used, but for organic nanoparticles, such as dye-doped polymer beads or lipid nanoparticles, light scattering does not provide good contrast. In this paper, spatial modulation spectroscopy (SMS) is used to image single organic nanoparticles doped with non-fluorescent, near-IR croconaine dye. SMS is a quantitative imaging technique that yields the absolute extinction cross-section of the nanoparticles, which can be used to determine the number of dye molecules per particle. SMS images were recorded for particles within EMT-6 breast cancer cells. The measurements allowed mapping of the nanoparticle location and the amount of dye in a single cell. The results demonstrate how SMS can facilitate efforts to optimize dye-doped nanoparticles for effective photothermal therapy of cancer. Electronic supplementary information (ESI) available: TEM imaging, calibration experiments for the SMS instrument with gold nanoparticles, SMS images of dye doped polymer beads from a commercial source, evidence for endosome uptake, and additional SMS images of dye-doped LPNPs in EMT-6 cells, and spectra of SRfluor680/croconaine doped lipid-polymer nanoparticles. See DOI: 10.1039/C5NR01614B

  19. Measurement technique of electric field using ultraviolet/visible spectroscopy in cylindrical plasmas

    SciTech Connect

    Kobayashi, T.; Yoshikawa, M.; Kubota, Y.; Saito, M.; Numada, M.; Ishii, K.; Cho, T.

    2004-10-01

    The rotation of impurity ion has been measured using ultraviolet (UV) visible spectroscopy in the cylindrical fusion plasma GAMMA 10 to investigate diamagnetic drift and ExB drift. The electric field is estimated with the plasma rotation and ExB drift analysis. Since the detected signal is the line integrated emission, the parametric Abel inversion technique has been developed. In the method, a density profile of impurity ion was assumed. Recently, we can obtain the density profile using collisional-radiative model (CRM) calculation. Then the electric field is obtained independently of that assumption. We present the measurement technique of the electric field using UV/visible spectroscopy and CRM calculation. The experimental result in GAMMA 10 is that consistent with the result of the neutral beam probe measurement.

  20. Quantitative analysis of chromium in potatoes by laser-induced breakdown spectroscopy coupled with linear multivariate calibration.

    PubMed

    Chen, Tianbing; Huang, Lin; Yao, Mingyin; Hu, Huiqin; Wang, Caihong; Liu, Muhua

    2015-09-01

    Laser-induced breakdown spectroscopy (LIBS) coupled with the linear multivariate regression method was utilized to analyze chromium (Cr) quantitatively in potatoes. The plasma was generated using a Nd:YAG laser, and the spectra were acquired by an Andor spectrometer integrated with an ICCD detector. The models between intensity of LIBS characteristic line(s) and concentration of Cr were constructed to predict quantitatively the content of target. The unary, binary, ternary, and quaternary variables were chosen for verifying the accuracy of linear regression calibration curves. The intensity of characteristic lines Cr (CrI: 425.43, 427.48, 428.97nm) and Ca (CaI: 422.67, 428.30, 430.25, 430.77, 431.86nm) were used as input data for the multivariate calculations. According to the results of linear regression, the model of quaternary linear regression was established better in comparing with the other three models. A good agreement was observed between the actual content provided by atomic absorption spectrometry and the predicted value obtained by the quaternary linear regression model. And the relative error was below 5.5% for validation samples S1 and S2. The result showed that the multivariate approach can obtain better predicted accuracy than the univariate ones. The result also suggested that the LIBS technique coupled with the linear multivariate calibration method could be a great tool to predict heavy metals in farm products in a rapid manner even though samples have similar elemental compositions. PMID:26368908

  1. Stand-off Raman spectroscopy: a powerful technique for qualitative and quantitative analysis of inorganic and organic compounds including explosives.

    PubMed

    Zachhuber, Bernhard; Ramer, Georg; Hobro, Alison; Chrysostom, Engelene T H; Lendl, Bernhard

    2011-06-01

    A pulsed stand-off Raman system has been built and optimised for the qualitative and quantitative analysis of inorganic and organic samples including explosives. The system consists of a frequency doubled Q-switched Nd:YAG laser (532 nm, 10 Hz, 4.4 ns pulse length), aligned coaxially with a 6? Schmidt-Cassegrain telescope for the collection of Raman scattered light. The telescope was coupled via a fibre optic bundle to an Acton standard series SP-2750 spectrograph with a PI-MAX 1024RB intensified CCD camera equipped with a 500-ps gating option for detection. Gating proved to be essential for achieving high signal-to-noise ratios in the recorded stand-off Raman spectra. In some cases, gating also allowed suppression of disturbing fluorescence signals. For the first time, quantitative analysis of stand-off Raman spectra was performed using both univariate and multivariate methods of data analysis. To correct for possible variation in instrumental parameters, the nitrogen band of ambient air was used as an internal standard. For the univariate method, stand-off Raman spectra obtained at a distance of 9 m on sodium chloride pellets containing varying amounts of ammonium nitrate (0-100%) were used. For the multivariate quantification of ternary xylene mixtures (0-100%), stand-off spectra at a distance of 5 m were used. The univariate calibration of ammonium nitrate yielded R (2) values of 0.992, and the multivariate quantitative analysis yielded root mean square errors of prediction of 2.26%, 1.97% and 1.07% for o-, m- and p-xylene, respectively. Stand-off Raman spectra obtained at a distance of 10 m yielded a detection limit of 174 ?g for NaClO(3). Furthermore, to assess the applicability of stand-off Raman spectroscopy for explosives detection in "real-world" scenarios, their detection on different background materials (nylon, polyethylene and part of a car body) and in the presence of interferents (motor oil, fuel oil and soap) at a distance of 20 m was also investigated. PMID:21336938

  2. Optical micro-spectroscopy of single metallic nanoparticles: quantitative extinction and transient resonant four-wave mixing.

    PubMed

    Payne, Lukas; Zoriniants, George; Masia, Francesco; Arkill, Kenton P; Verkade, Paul; Rowles, Darren; Langbein, Wolfgang; Borri, Paola

    2015-12-12

    We report a wide-field imaging method to rapidly and quantitatively measure the optical extinction cross-section ?ext (also polarisation resolved) of a large number of individual gold nanoparticles, for statistically-relevant single particle analysis. We demonstrate a sensitivity of 5 nm(2) in ?ext, enabling detection of single 5 nm gold nanoparticles with total acquisition times in the 1 min range. Moreover, we have developed an analytical model of the polarisation resolved ?ext, which enabled us to extract geometrical particle aspect ratios from the measured ?ext. Using this method, we have characterized a large number of nominally-spherical gold nanoparticles in the 10-100 nm size range. Furthermore, the method provided measurements of in-house fabricated nanoparticle conjugates, allowing distinction of individual dimers from single particles and larger aggregates. The same particle conjugates were investigated correlatively by phase-resolved transient resonant four-wave mixing micro-spectroscopy. A direct comparison of the phase-resolved response between single gold nanoparticles and dimers highlighted the promise of the four-wave mixing technique for sensing applications with dimers as plasmon rulers. PMID:26416674

  3. Protein analysis by 31p NMR spectroscopy in ionic liquid: quantitative determination of enzymatically created cross-links.

    PubMed

    Monogioudi, Evanthia; Permi, Perttu; Filpponen, Ilari; Lienemann, Michael; Li, Bin; Argyropoulos, Dimitris; Buchert, Johanna; Mattinen, Maija-Liisa

    2011-02-23

    Cross-linking of β-casein by Trichoderma reesei tyrosinase (TrTyr) and Streptoverticillium mobaraense transglutaminase (Tgase) was analyzed by (31)P nuclear magnetic resonance (NMR) spectroscopy in ionic liquid (IL). According to (31)P NMR, 91% of the tyrosine side chains were cross-linked by TrTyr at high dosages. When Tgase was used, no changes were observed because a different cross-linking mechanism was operational. However, this verified the success of the phosphitylation of phenolics within the protein matrix in the IL. Atomic force microscopy (AFM) in solid state showed that disk-shaped nanoparticles were formed in the reactions with average diameters of 80 and 20 nm for TrTyr and Tgase, respectively. These data further advance the current understanding of the action of tyrosinases on proteins on molecular and chemical bond levels. Quantitative (31)P NMR in IL was shown to be a simple and efficient method for the study of protein modification. PMID:21218836

  4. Surface-Enhanced Raman Spectroscopy Based Quantitative Bioassay on Aptamer-Functionalized Nanopillars Using Large-Area Raman Mapping

    PubMed Central

    Yang, Jaeyoung; Palla, Mirko; Bosco, Filippo Giacomo; Rindzevicius, Tomas; Alstrm, Tommy Sonne; Schmidt, Michael Stenbk; Boisen, Anja; Ju, Jingyue; Lin, Qiao

    2013-01-01

    Surface-enhanced Raman spectroscopy (SERS) has been used in a variety of biological applications due to its high sensitivity and specificity. Here, we report a SERS-based biosensing approach for quantitative detection of biomolecules. A SERS substrate bearing gold-decorated silicon nanopillars is functionalized with aptamers for sensitive and specific detection of target molecules. In this study, TAMRA-labeled vasopressin molecules in the picomolar regime (1 pM to 1 nM) are specifically captured by aptamers on the nanostructured SERS substrate and monitored by using an automated SERS signal mapping technique. From the experimental results, we show concentration-dependent SERS responses in the picomolar range by integrating SERS signal intensities over a scanning area. It is also noted that our signal mapping approach significantly improves statistical reproducibility and accounts for spot-to-spot variation in conventional SERS quantification. Furthermore, we have developed an analytical model capable of predicting experimental intensity distributions on the substrates for reliable quantification of biomolecules. Lastly, we have calculated the minimum needed area of Raman mapping for efficient and reliable analysis of each measurement. Combining our SERS mapping analysis with an aptamer-functionalized nanopillar substrate is found to be extremely efficient for detection of low-abundance biomolecules. PMID:23713574

  5. In Situ Determination of Fructose Isomer Concentrations in Wine Using (13)C Quantitative Nuclear Magnetic Resonance Spectroscopy.

    PubMed

    Colombo, Cinzia; Aupic, Clara; Lewis, Andrew R; Pinto, B Mario

    2015-09-30

    A practical method for simultaneously quantifying fructose and ethanol contents in wines using (13)C quantitative nuclear magnetic resonance (qNMR) spectroscopy is reported. Less than 0.6 mL of wine is needed, and the method leaves an unmodified sample available for subsequent testing or additional analyses. The relative ratios of the five known fructose isomers in ethanolic solutions at different pH and their variations with the temperature are also reported. The data are correlated with the sweetness of wines. The technique was applied to commercially available wines, and the results are compared to other methods. Sugar levels above 0.6 g/L can also be measured. A simple adaptation of the method permits measurement of different carbohydrates using integration of single peaks for each compound, in combination with an external reference (13)C qNMR spectrum of a sample with a known concentration. The method can be applied at all stages of wine production, including grape must, during fermentation, and before and after bottling. PMID:26350157

  6. Quantitative measurement of cerebral blood flow in a juvenile porcine model by depth-resolved near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Elliott, Jonathan T.; Diop, Mamadou; Tichauer, Kenneth M.; Lee, Ting-Yim; Lawrence, Keith St.

    2010-05-01

    Nearly half a million children and young adults are affected by traumatic brain injury each year in the United States. Although adequate cerebral blood flow (CBF) is essential to recovery, complications that disrupt blood flow to the brain and exacerbate neurological injury often go undetected because no adequate bedside measure of CBF exists. In this study we validate a depth-resolved, near-infrared spectroscopy (NIRS) technique that provides quantitative CBF measurement despite significant signal contamination from skull and scalp tissue. The respiration rates of eight anesthetized pigs (weight: 16.2+/-0.5 kg, age: 1 to 2 months old) are modulated to achieve a range of CBF levels. Concomitant CBF measurements are performed with NIRS and CT perfusion. A significant correlation between CBF measurements from the two techniques is demonstrated (r2=0.714, slope=0.92, p<0.001), and the bias between the two techniques is -2.83 mL.min-1.100 g-1 (CI0.95: -19.63 mL.min-1.100 g-1-13.9 mL.min-1.100 g-1). This study demonstrates that accurate measurements of CBF can be achieved with depth-resolved NIRS despite significant signal contamination from scalp and skull. The ability to measure CBF at the bedside provides a means of detecting, and thereby preventing, secondary ischemia during neurointensive care.

  7. Syntheses, crystal structures and UV-visible absorption properties of five metal-organic frameworks constructed from terphenyl-2,5,2',5'-tetracarboxylic acid and bis(imidazole) bridging ligands.

    PubMed

    Fan, Liming; Zhang, Xiutang; Zhang, Wei; Ding, Yuanshuai; Fan, Weiliu; Sun, Liming; Pang, Yue; Zhao, Xian

    2014-05-14

    The solvothermal reactions of terphenyl-2,5,2',5'-tetracarboxylic acid (H4tptc) and transition metal cations (Ni(II), Mn(II)) afford five novel coordination polymers (CPs) in the presence of four bis(imidazole) bridging ligands (1,3-bimb = 1,3-bis(imidazol-1-ylmethyl)benzene, 1,4-bmib = 1,4-bis(2-methylimidazol-1-ylmethyl)benzene, 4,4'-bibp = 4,4'-bis(imidazol-1-yl)biphenyl, 4,4'-bimbp = 4,4'-bis(imidazol-1-ylmethyl)biphenyl), namely, [M(tptc)(0.5)(1,3-bimb)(H2O)]n (M = Ni for 1, Mn for 2), {[Ni(tptc)(0.5)(1,4-bmib)]0.25H2O}n (3), {[Ni(tptc)(0.5)(4,4'-bibp)2(H2O)]2H2O}n (4) and {[Ni(tptc)(0.5)(4,4'-bimbp)(1.5)(H2O)]H2O}n (5). Their structures have been determined by single-crystal X-ray diffraction analyses and further characterized by elemental analyses, IR spectra, powder X-ray diffraction (PXRD), and thermogravimetric (TG) analyses. Complexes 1 and 2 are isomorphous and exhibit a 3D (3,4)-connected tfi framework with the point Schlfli symbol of (46(2))(46(6)8(3)). Complex 3 shows an unprecedented 3D (4,4)-connected framework with the point Schlfli symbol of (46(4)8(2))2(4(2)8(4)). Complex 4 displays a novel 2D self-catenating 5-connected network with the Schlfli symbol of (4(6)6(4)) based on three interpenetrating 4(4)-sql subnets. Complex 5 features a 2D 3-connected 6(3)-hcb network built from interesting chains with loops. To the best of our knowledge, the 3D (4,4)-connected (46(4)8(2))2(4(2)8(4)) host-framework of 3 and 2D self-catenating 5-connected (4(6)6(4)) network of 4 have never been documented to date. Moreover, the UV-Visible absorption spectra of complexes 1-5 have been investigated. PMID:24638083

  8. Disulfide-Linked Dinitroxides for Monitoring Cellular Thiol Redox Status through Electron Paramagnetic Resonance Spectroscopy.

    PubMed

    Legenzov, Eric A; Sims, Stephen J; Dirda, Nathaniel D A; Rosen, Gerald M; Kao, Joseph P Y

    2015-12-01

    Intracellular thiol-disulfide redox balance is crucial to cell health, and may be a key determinant of a cancer's response to chemotherapy and radiation therapy. The ability to assess intracellular thiol-disulfide balance may thus be useful not only in predicting responsiveness of cancers to therapy, but in assessing predisposition to disease. Assays of thiols in biology have relied on colorimetry or fluorimetry, both of which require UV-visible photons, which do not penetrate the body. Low-frequency electron paramagnetic resonance imaging (EPRI) is an emerging magnetic imaging technique that uses radio waves, which penetrate the body well. Therefore, in combination with tailored imaging agents, EPRI affords the opportunity to image physiology within the body. In this study, we have prepared water-soluble and membrane-permeant disulfide-linked dinitroxides, at natural isotopic abundance, and with D,(15)N-substitution. Thiols such as glutathione cleave the disulfides, with simple bimolecular kinetics, to yield the monomeric nitroxide species, with distinctive changes in the EPR spectrum. Using the D,(15)N-substituted disulfide-dinitroxide and EPR spectroscopy, we have obtained quantitative estimates of accessible intracellular thiol in cultured human lymphocytes. Our estimates are in good agreement with published measurements. This suggests that in vivo EPRI of thiol-disulfide balance is feasible. Finally, we discuss the constraints on the design of probe molecules that would be useful for in vivo EPRI of thiol redox status. PMID:26523485

  9. Quantitative Applications of Deep-Sea Raman Spectroscopy: Geochemistry of 1,4- thioxane in sea water

    NASA Astrophysics Data System (ADS)

    Zhang, X.; Hester, K. C.; Walz, P. M.; Peltzer, E. T.; Brewer, P. G.

    2008-12-01

    We have developed quantitative Raman spectroscopic techniques for the novel detection of dissolved species in sea water to determine their fundamental properties. In this example we use a field-deployable Raman system to determine the solubility of 1,4-thioxane (TO) in sea water as 0.65 to 0.63 mol/kg H2O between 4.5C and 25.0C (which varies greatly from an earlier report of 2.75 mol/kg H2O), and to assess the conditions under which it may form a hydrate. TO is of unusual environmental interest as a breakdown product of the chemical weapon mustard gas, and thus development of non-contact field- deployable sensing techniques is highly desirable. Raman spectroscopy has typically been considered as only a qualitative technique due to the complexity of the optical path and the substantial changes in components between different instruments. We show here that by self-referencing to the ubiquitous water peaks (the water ?2 mode from 1500 to 1800 cm-1) we can derive quantitative information with a precision of 4%, and provide essential new information. The long-term fate of large quantities of chemical weapons disposed of in the ocean some 50 years ago is poorly known. Part of this lacking knowledge can be attributed to the hazards associated with the direct study of these materials leaving ocean scientists vulnerable when sampling in inadequately marked sites. Mustard gas (1,1'-thiobis[2-chloroethane]) represents the largest tonnage of material disposed of until the 1972 London Convention banned such activities. Thus there is strong interest in determining the fate and lifetime of these materials, their decomposition products, and the extent of the affected zones. We have earlier shown that TO forms a hydrate with a help-gas, such as methane or hydrogen sulfide, and that the temperature, pressure and reducing conditions required for hydrate formation commonly occur at known disposal sites. In fact, a mixed TO hydrate is more stable than methane hydrate by almost 10C. Here we show that in the presence of hydrate formation, as with other hydrate guest molecules, the TO solubility trend was reversed and solubility decreased in response to lower temperatures. The relatively low solubility in water coupled with the ability to form a hydrate within marine sediments can greatly decrease molecular mobility and increase chemical lifetime. Mixing will reduce concentrations of TO in the ocean water column below the detection limits established here. But the solubility data reveals the concentrations that will characterize marine pore waters at such sites, and these are readily detectable. Development of pore water Raman sensing techniques are underway.

  10. Note: Alignment/focus dependent core-line sensitivity for quantitative chemical analysis in hard x-ray photoelectron spectroscopy using a hemispherical electron analyzer

    SciTech Connect

    Weiland, Conan; Browning, Raymond; Karlin, Barry A.; Fischer, Daniel A.; Woicik, Joseph C.

    2013-03-15

    X-ray photoelectron spectroscopy is an established technique for quantitative chemical analysis requiring accurate peak intensity analysis. We present evidence of focus/alignment dependence of relative peak intensities for peaks over a broad kinetic energy range with a hemispherical electron analyzer operated in a position imaging mode. A decrease of over 50% in the Ag 2p{sub 3/2} to Ag 3d ratio is observed in a Ag specimen. No focus/alignment dependence is observed when using an angular imaging mode, necessitating the use of angular mode for quantitative chemical analysis.

  11. Note: Alignment/focus dependent core-line sensitivity for quantitative chemical analysis in hard x-ray photoelectron spectroscopy using a hemispherical electron analyzer.

    PubMed

    Weiland, Conan; Browning, Raymond; Karlin, Barry A; Fischer, Daniel A; Woicik, Joseph C

    2013-03-01

    X-ray photoelectron spectroscopy is an established technique for quantitative chemical analysis requiring accurate peak intensity analysis. We present evidence of focus?alignment dependence of relative peak intensities for peaks over a broad kinetic energy range with a hemispherical electron analyzer operated in a position imaging mode. A decrease of over 50% in the Ag 2p?/? to Ag 3d ratio is observed in a Ag specimen. No focus?alignment dependence is observed when using an angular imaging mode, necessitating the use of angular mode for quantitative chemical analysis. PMID:23556858

  12. Developments in laser-induced fluorescence spectroscopy for quantitative in situ measurements of free radicals in the troposphere

    NASA Astrophysics Data System (ADS)

    Heard, Dwayne

    2015-04-01

    Photo-oxidation in the troposphere is highly complex, being initiated by short lived free radical species, in the daytime dominated by the hydroxyl radical, OH. Chemical oxidation cycles, which also involve peroxy radicals (HO2 and RO2), remove natural or anthropogenic emissions (for example methane) and generate a range of secondary products, for example ozone, nitrogen dioxide, acidic and multifunctional organic species, and secondary organic aerosol, which impact on human health and climate. Owing to their short lifetime in the atmosphere, the abundance of radicals is determined solely by their rate of chemical production and loss, and not by transport. Field measurements of the concentrations of radicals and comparison with calculations using a numerical model therefore constitutes one of the very best ways to test whether the chemistry in each of these locations is understood and accurately represented in the model. Validation of the chemistry is important, as the predictions of climate and air quality models containing this chemistry are used to drive the formulation of policy and legislation. However, in situ measurements of radical species, owing to their very low abundance (often sub part per trillion) and short lifetimes (< 1 second for OH), remain extremely challenging. Laser-induced fluorescence spectroscopy (LIF) has enjoyed considerable success worldwide for the quantitative detection of radicals in a range of environments. The radicals are either excited directly by the laser (e.g. OH, IO) or are first chemically converted to OH prior to detection (e.g. HO2, RO2). Recent developments in the LIF technique for radical detection, which uses a supersonic expansion with detection at low pressure and multi kHz pulse repetition rate tunable laser systems, will be discussed, together with calibration methods to make signals absolute, and identification of potential interferences. LIF instruments have been operated on ground, ship and aircraft platforms at a number of locations worldwide, and examples from recent fieldwork involving the Leeds instruments will be presented.

  13. Discrimination of white matter lesions and multiple sclerosis plaques by short echo quantitative 1H-magnetic resonance spectroscopy.

    PubMed

    Kapeller, P; Ropele, S; Enzinger, C; Lahousen, T; Strasser-Fuchs, S; Schmidt, R; Fazekas, F

    2005-10-01

    Multiple sclerosis (MS) plaques and age related white matter lesions (WML) are of similar morphological appearance on T2 weighted MRI. Therefore their differentiation is sometimes crucial. Proton magnetic resonance spectroscopy ((1)H-MRS) adds metabolic information to conventional imaging and may help to distinguish inflammatory MS plaques from vascular related WML. This study was performed to evaluate the metabolite pattern in MS plaques and WML. 15 MS patients, 14 elderly individuals with WML and 16 controls were investigated by conventional MRI and short echo quantitative (1)H-MRS (TE: 30ms, TR: 3000ms). The mean metabolite concentrations in normal control white matter (NCWM), MS plaques and WML were: t-NAA: 8.96 mmol/l (SD: 0.93) vs 6.79 mmol/l (SD: 1.99) vs 7.18 mmol/l (SD: 1.41); Cho:1.66 mmol/l (SD: 0.4) vs 1.49 mmol/l (SD: 0.45) vs 1.46 mmol/l (SD: 0.34); PCr:5.64 mmol/l (SD: 0.83) vs 4.9mmol/l (SD: 1.3) vs 4.95 mmol/l (SD: 0.86); myo-Ins: 4.57 mmol/l (SD:1.05) vs 6.34 mmol/l (SD: 2.03) vs 4.5 mmol/l (SD: 0.96). t-NAA reduction in MS plaques and WML was significant compared with controls (p

  14. Feasibility Study on Quantitative Analysis of Sulfide Concentration and pH of Marine Sediment Pore Water via Raman Spectroscopy.

    PubMed

    Tian, Zhi-xian; Zhang, Xin; Liu, Chang-ling; Meng, Qing-guo; Yan, Jun

    2015-03-01

    Marine sediment pore water is one of the important objects in the study of global environmental change, marine geology and biogeochemistry. Anoxic pore water in highly reducing deep-sea sediments commonly contains a large amount of dissolved sulfide (H2S and HS-). The sulfide species within sediment pore water are significant not only because the importance of themselves, but also because they exist as a function of pH which is another key parameter in pore water study. As degassing and chemical equilibrium altering are both inevitable, concentrations of sulfide species and pH value of marine sediment pore water acquired with traditional non-in situ technologies are of great uncertainty, and cannot represent the real geochemistry information. However, the recent deployment of an in situ laser Raman pore water sampler allows us to observe spectral sulfide signals of marine sediments in situ and in real time, which provide us a new technique to solve this problem. Sulfide species in water have a relatively strong Raman signal, which often appears in the form of a characteristic overlapping peak between 2 550 - 2 620 cm(-1) and can be decomposed into HS- at 2 572 cm(-1) and H2S at 2 592 cm(-1). In the present paper, quantitative analysis of H2S and HS- with Raman spectroscopy is proved practicable and the accuracy is good. The pH of pore water is an important influencing factor of the diagenetic processes. As H2S and HS- are conjugate acid-base pairs, sulfide species within pore water exist as a function of pH and their concentration ratio depend on pH. This relationship is also shown in the Raman spectrum. To formulate the pore water pH calculation, sulfide solutions with pH range from 6.11 to 13.05 were prepared and their Raman spectra were observed. It is verified that the morphology of overlapping peaks change regularly with pH values. This phenomenon provides us the possibility of measuring the pH of pore water in situ via Raman spectroscopy. Based on peaks decomposition and correlativity analysis, we propose here a novel in situ pH measuring method for sediment pore water containing sulfide. This method can be used to measure the pH of pore water when the overlapping peak of sulfide is resolvable. The application scope of this pH measuring method in this study is 6.11 - 8.32, which covers almost all pH value of marine sediment pore water already known. The study provides additional technical reference for obtaining high-fidelity information of marine sediment pore water. PMID:26117873

  15. Spectroscopy characterization of anthracene in SDS/BA/H 2O system

    NASA Astrophysics Data System (ADS)

    Xu, Hui; Liu, Quanwen

    2008-07-01

    Spectroscopy characterization of anthracene in sodium dodecyl sulfate (SDS)/benzyl alcohol (BA)/water (H 2O) microemulsion was studied by UV-visible absorption and fluorescence emission spectroscopy. The impact of the composition and structure of the microemulsion on spectroscopy characterization of anthracene were discussed. At the same time, we indicated the location of anthracene in microemulsion. The results indicated that in O/W microemulsion in SDS/BA/H 2O system, anthracene exists both in the membrane phase and oil core, while in W/O microemulsion, anthracene exists in the oil continuous phase.

  16. Spectroscopy characterization of anthracene in SDS/BA/H2O system.

    PubMed

    Xu, Hui; Liu, Quanwen

    2008-07-01

    Spectroscopy characterization of anthracene in sodium dodecyl sulfate (SDS)/benzyl alcohol (BA)/water (H(2)O) microemulsion was studied by UV-visible absorption and fluorescence emission spectroscopy. The impact of the composition and structure of the microemulsion on spectroscopy characterization of anthracene were discussed. At the same time, we indicated the location of anthracene in microemulsion. The results indicated that in O/W microemulsion in SDS/BA/H(2)O system, anthracene exists both in the membrane phase and oil core, while in W/O microemulsion, anthracene exists in the oil continuous phase. PMID:17804283

  17. High-Throughput Near-Infrared Reflectance Spectroscopy for Predicting Quantitative and Qualitative Composition Phenotypes of Individual Maize Kernels

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Near-infrared reflectance (NIR) spectroscopy can be used for fast and reliable prediction of organic compounds in complex biological samples. We used a recently developed NIR spectroscopy instrument to predict starch, protein, oil, and weight of individual maize (Zea mays) seeds. The starch, prote...

  18. Screening spectroscopy of prostate cancer

    NASA Astrophysics Data System (ADS)

    Yermolenko, S. B.; Voloshynskyy, D. I.; Fedoruk, O. S.

    2015-11-01

    The aim of the study was to establish objective parameters of the field of laser and incoherent radiation of different spectral ranges (UV, visible, IR) as a non-invasive optical method of interaction with different samples of biological tissues and fluids of patients to determine the state of prostate cancer and choosing the best personal treatment. The objects of study were selected venous blood plasma of patient with prostate cancer, histological sections of rat prostate gland in the postoperative period. As diagnostic methods have been used ultraviolet spectrometry samples of blood plasma in the liquid state, infrared spectroscopy middle range (2,5-25 microns) dry residue of plasma by spectral diagnostic technique of thin histological sections of biological tissues.

  19. FT-IR TRANSMISSION SPECTROSCOPY FOR QUANTITATION OF AMMONIUM BISULFATE IN FINE PARTICULATE MATTER COLLECTED ON TEFLON FILTERS

    EPA Science Inventory

    A quantitative measurement method for fine particle bisulfatein ammonium bisulfate collected from the ambient air onto Teflon filters is described. nfrared absorbance measurements of the Teflon filters are made before and after particle collection. ubtraction of the two spectra r...

  20. Application of the quantitative detection of a change in concentration of magnesium stearate in a feeder tube of tableting manufacture by real-time near-infrared spectroscopy.

    PubMed

    Sasakura, D; Nakayama, K; Chikuma, T

    2015-10-01

    Process analytical technology is important for the analysis and control of manufacturing processes. Near-infrared spectroscopy is widely used in various process analytical technologies for the analysis of the chemical componentsof solid dosage forms. Lubrication is an important process carried out before a tablet is produced. In this process, the concentration of lubricant, such as magnesium stearate (StMg), might change for one of many reasons during powder transport, which would be a critical problem such as variation in tablet compressibility and dissolution failure of compressed tablets. Our group investigated the feasibility of the quantitative monitoring of a change in the concentration of StMg in the feeder tube of tableting equipment employing real-time near-infrared spectroscopy. PMID:26601418

  1. Quantitative Intracavity Laser Spectroscopy Measurements with a Ti:sapphire Laser: Absorption Intensities for Water Vapor Lines in the 790-800 nm Region.

    PubMed

    Kalmar; O'brien

    1998-12-01

    The intracavity laser spectroscopy (ILS) technique has been shown to be a very sensitive method for observing absorption spectra. By considering quantitative results (line-strengths and pressure broadening coefficients) obtained using the ILS method with a dye laser, the technique has been shown to provide quantitative information that is in excellent agreement with the values afforded by use of more traditional methods for acquiring absorption spectra. A similar investigation has been conducted for an ILS system based on a Ti:sapphire laser. Presented here are quantitative results for water vapor transitions occurring around 795 nm. Line intensities are determined as a function of water vapor pressure and effective path length (i.e., generation time). The line-strengths are compared with values determined by R. A. Toth [J. Mol. Spectrosc. 166, 176-183 (1994)] who used a multipass cell and the Fourier transform spectrometer at the Kitt Peak National Observatory. The good agreement between the results demonstrates that quantitatively accurate data can be obtained using the ILS technique with a Ti:sapphire laser. Copyright 1998 Academic Press. PMID:9831505

  2. Metabolic profiling in multiple sclerosis and other disorders by quantitative analysis of cerebrospinal fluid using nuclear magnetic resonance spectroscopy.

    PubMed

    Lutz, N W; Cozzone, P J

    2011-07-01

    Cerebrospinal fluid (CSF) is being analyzed for the diagnosis of a variety of neurological diseases. Among the methods employed, metabolomics and proteomics are increasingly gaining popularity. At present, sensitivity and, in particular, specificity are limited in CSF metabolomics by nuclear magnetic resonance (NMR) spectroscopy. Nonetheless, progress is being made by studying more and more well-defined and homogeneous patient cohorts. This review starts off with a brief overview of classical CSF analysis in multiple sclerosis (MS), followed by a description of NMR spectroscopy in general metabolic CSF analysis. The subsequent sections focus on metabolomic profiling of CSF by NMR spectroscopy in MS and other neurological disorders. Currently existing results are reviewed and compared, and the potential and limits of this approach are discussed. In addition, several methodological questions are addressed, and the prospects for future developments are briefly outlined. PMID:21466459

  3. Detection and Quantitative Analysis of Chemical Species in Hanford Tank Materials Using Raman Spectroscopy Technology: FY94Florida State University Raman Spectroscopy Report

    SciTech Connect

    Reich, F.R.

    1997-08-11

    This report provides a summary of work completed in FY-94 by FSU to develop and investigate the feasibility of using Raman spectroscopy with Hanford tank waste materials. Raman performance impacts from sample morphology, including the effects of absorption, particle size, density, color and refractive index, are discussed. An algorithm for relative species concentration measurement from Raman data is presented. An Algorithm for applying Raman to tank waste core screening is presented and discussed. A library of absorption and Raman spectra are presented that support this work.

  4. Ordered silicon nanocones arrays for label-free DNA quantitative analysis by surface-enhanced Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Xu, Ting-Ting; Huang, Jian-An; He, Li-Fang; He, Yao; Su, Shao; Lee, Shuit-Tong

    2011-10-01

    Ordered vertical silicon nanocones arrays coated with silver nanoparticles (AgNPs@SiNCs) are developed as surface-enhanced Raman scattering (SERS)-active substrate, which features good uniformity and reliable reproducibility of SERS signals. Label-free DNA at low concentrations (10-8 M) could be quantitatively analyzed via SERS using the AgNPs@SiNCs. The Raman peak at 732 cm-1 due to adenine breathing mode was selected as an endogenous Raman marker for quantitative detection of label-free DNA. The AgNPs@SiNCs as high-performance SERS-active substrates are attractive for surface enhancement mechanism investigation and biochemical sensing applications.

  5. Salicylate Detection by Complexation with Iron(III) and Optical Absorbance Spectroscopy: An Undergraduate Quantitative Analysis Experiment

    ERIC Educational Resources Information Center

    Mitchell-Koch, Jeremy T.; Reid, Kendra R.; Meyerhoff, Mark E.

    2008-01-01

    An experiment for the undergraduate quantitative analysis laboratory involving applications of visible spectrophotometry is described. Salicylate, a component found in several medications, as well as the active by-product of aspirin decomposition, is quantified. The addition of excess iron(III) to a solution of salicylate generates a deeply

  6. Optimization of metabolite basis sets prior to quantitation in magnetic resonance spectroscopy: an approach based on quantum mechanics

    NASA Astrophysics Data System (ADS)

    Lazariev, A.; Allouche, A.-R.; Aubert-Frcon, M.; Fauvelle, F.; Piotto, M.; Elbayed, K.; Namer, I.-J.; van Ormondt, D.; Graveron-Demilly, D.

    2011-11-01

    High-resolution magic angle spinning (HRMAS) nuclear magnetic resonance (NMR) is playing an increasingly important role for diagnosis. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. The need to monitor diseases and pharmaceutical follow-up requires an automatic quantitation of HRMAS 1H signals. However, for several metabolites, the values of chemical shifts of proton groups may slightly differ according to the micro-environment in the tissue or cells, in particular to its pH. This hampers the accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis set: the metabolite fingerprints are not correct anymore. In this work, we propose an accurate method coupling quantum mechanical simulations and quantitation algorithms to handle basis-set changes. The proposed algorithm automatically corrects mismatches between the signals of the simulated basis set and the signal under analysis by maximizing the normalized cross-correlation between the mentioned signals. Optimized chemical shift values of the metabolites are obtained. This method, QM-QUEST, provides more robust fitting while limiting user involvement and respects the correct fingerprints of metabolites. Its efficiency is demonstrated by accurately quantitating 33 signals from tissue samples of human brains with oligodendroglioma, obtained at 11.7 tesla. The corresponding chemical shift changes of several metabolites within the series are also analyzed.

  7. Salicylate Detection by Complexation with Iron(III) and Optical Absorbance Spectroscopy: An Undergraduate Quantitative Analysis Experiment

    ERIC Educational Resources Information Center

    Mitchell-Koch, Jeremy T.; Reid, Kendra R.; Meyerhoff, Mark E.

    2008-01-01

    An experiment for the undergraduate quantitative analysis laboratory involving applications of visible spectrophotometry is described. Salicylate, a component found in several medications, as well as the active by-product of aspirin decomposition, is quantified. The addition of excess iron(III) to a solution of salicylate generates a deeply…

  8. Near-infrared spectroscopy quantitative determination of Pefloxacin mesylate concentration in pharmaceuticals by using partial least squares and principal component regression multivariate calibration

    NASA Astrophysics Data System (ADS)

    Xie, Yunfei; Song, Yan; Zhang, Yong; Zhao, Bing

    2010-05-01

    Pefloxacin mesylate, a broad-spectrum antibacterial fluoroquinolone, has been widely used in clinical practice. Therefore, it is very important to detect the concentration of Pefloxacin mesylate. In this research, the near-infrared spectroscopy (NIRS) has been applied to quantitatively analyze on 108 injection samples, which was divided into a calibration set containing 89 samples and a prediction set containing 19 samples randomly. In order to get a satisfying result, partial least square (PLS) regression and principal components regression (PCR) have been utilized to establish quantitative models. Also, the process of establishing the models, parameters of the models, and prediction results were discussed in detail. In the PLS regression, the values of the coefficient of determination ( R2) and root mean square error of cross-validation (RMSECV) of PLS regression are 0.9263 and 0.00119, respectively. For comparison, though applying PCR method to get the values of R2 and RMSECV we obtained are 0.9685 and 0.00108, respectively. And the values of the standard error of prediction set (SEP) of PLS and PCR models are 0.001480 and 0.001140. The result of the prediction set suggests that these two quantitative analysis models have excellent generalization ability and prediction precision. However, for this PFLX injection samples, the PCR quantitative analysis model achieved more accurate results than the PLS model. The experimental results showed that NIRS together with PCR method provide rapid and accurate quantitative analysis of PFLX injection samples. Moreover, this study supplied technical support for the further analysis of other injection samples in pharmaceuticals.

  9. Homogeneity testing and quantitative analysis of manganese (Mn) in vitrified Mn-doped glasses by laser-induced breakdown spectroscopy (LIBS)

    SciTech Connect

    Unnikrishnan, V. K.; Nayak, Rajesh; Kartha, V. B.; Santhosh, C. E-mail: unnikrishnan.vk@manipal.edu; Sonavane, M. S.; Yeotikar, R. G.; Shah, M. L.; Gupta, G. P.; Suri, B. M.

    2014-09-15

    Laser-induced breakdown spectroscopy (LIBS), an atomic emission spectroscopy method, has rapidly grown as one of the best elemental analysis techniques over the past two decades. Homogeneity testing and quantitative analysis of manganese (Mn) in manganese-doped glasses have been carried out using an optimized LIBS system employing a nanosecond ultraviolet Nd:YAG laser as the source of excitation. The glass samples have been prepared using conventional vitrification methods. The laser pulse irradiance on the surface of the glass samples placed in air at atmospheric pressure was about 1.7×10{sup 9} W/cm{sup 2}. The spatially integrated plasma emission was collected and imaged on to the spectrograph slit using an optical-fiber-based collection system. Homogeneity was checked by recording LIBS spectra from different sites on the sample surface and analyzing the elemental emission intensities for concentration determination. Validation of the observed LIBS results was done by comparison with scanning electron microscope- energy dispersive X-ray spectroscopy (SEM-EDX) surface elemental mapping. The analytical performance of the LIBS system has been evaluated through the correlation of the LIBS determined concentrations of Mn with its certified values. The results are found to be in very good agreement with the certified concentrations.

  10. Fourier transform mid-infrared spectroscopy (FT-MIR) combined with chemometrics for quantitative analysis of dextrin in Danshen (Salvia miltiorrhiza) granule.

    PubMed

    Guo, Tao; Feng, Wei-Hong; Liu, Xiao-Qian; Gao, Hui-Min; Wang, Zhi-Min; Gao, Liang-Liang

    2016-05-10

    The granule of Chinese medicine (GCM) is prepared by water-soluble extract of single yinpian (WESY) of herbal medicine, and used as a drug ingredient for clinical formulation. The WESY content or corresponding yinpian amount is the most important parameter in evaluating the quality of GCM. Low WESY content reflects poor GCM. Classical quantitative methods, such as HPLC, cannot fully detect the adulteration by adding characteristic ingredients and less WESY production. GCM is composed of WESY and a high content of specific excipient. The WESY content in the GCM may be indirectly analyzed using mid-infrared spectroscopy (MIR). In this paper, a quantitative method to evaluate the quality of Danshen (Salvia miltiorrhiza) granule (DG) was developed using MIR combined with chemometrics. Appropriate characteristic quantitative regions (CQR) were extracted by selecting the spectral regions corresponding to altered excipient content in DG. The best model of dextrin content determination in DG with low RMSEC of 1.97, low RMSEP of 2.07, and excellent RPD of 5.03 (>5.0) was obtained using partial least-squares (PLS) regression, and validated using accepted values of precision and recovery. The results suggest that FT-MIR combined with PLS is a rapid and valuable analytical tool to determine the WESY in DG based on excipient content. The model enabling indirect calculation of WESY content in GCM represents a reference standard for rapid analysis of other WESYs in GCM industry. PMID:26859611

  11. Passive Fourier-transform infrared spectroscopy of chemical plumes: an algorithm for quantitative interpretation and real-time background removal

    NASA Astrophysics Data System (ADS)

    Polak, Mark L.; Hall, Jeffrey L.; Herr, Kenneth C.

    1995-08-01

    We present a ratioing algorithm for quantitative analysis of the passive Fourier-transform infrared spectrum of a chemical plume. We show that the transmission of a near-field plume is given by tau plume = (Lobsd - Lbb-plume)/(Lbkgd - Lbb-plume), where tau plume is the frequency-dependent transmission of the plume, L obsd is the spectral radiance of the scene that contains the plume, Lbkgd is the spectral radiance of the same scene without the plume, and Lbb-plume is the spectral radiance of a blackbody at the plume temperature. The algorithm simultaneously achieves background removal, elimination of the spectrometer internal signature, and quantification of the plume spectral transmission. It has applications to both real-time processing for plume visualization and quantitative measurements of plume column densities. The plume temperature (Lbb-plume ), which is not always precisely known, can have a profound effect on the quantitative interpretation of the algorithm and is discussed in detail. Finally, we provide an illustrative example of the use of the algorithm on a trichloroethylene and acetone plume.

  12. Rapid separation and quantitation of curcuminoids combining pseudo two-dimensional liquid flash chromatography and NMR spectroscopy.

    PubMed

    Jayaprakasha, G K; Nagana Gowda, G A; Marquez, Sixto; Patil, Bhimanagouda S

    2013-10-15

    Rapid separation, characterization and quantitation of curcuminoids are important owing to their numerous pharmacological properties including antimicrobial, antiviral, antifungal, anticancer, and anti-inflammatory activities. In the present study, pseudo two-dimensional liquid flash chromatography was used for the separation of four curcuminoids (curcumin, demethoxy curcumin, bisdemethoxy curcumin and dihydro bisdemethoxy curcumin) for the first time. Silica and diol columns were used for separation of curcuminoids using gradient mobile phase. The separated peaks were monitored at 244, 360nm to obtain four compounds. The purity of compounds were determined by rapid quantitative (1)H NMR (qNMR) using 3-(trimethylsilyl) propionic-(2,2,3,3-d4) acid sodium salt (TSP-d4) (0.012%) in D2O. These results were compared with those obtained by HPLC method. The purity of isolated curcuminoids using pseudo 2D chromatography was found to be in the range of 92.4-95.45%. The structures of these compounds were characterized unambiguously using (13)C (APT) NMR spectra. The developed pseudo 2D separation technique has the advantage of simplified automation with shorter run time compared to conventional separation techniques. The method that combines rapid pseudo 2D separation and simple quantitation using qNMR reported herein can be of wide utility for routine analysis of curcuminoids in complex mixtures. PMID:24013126

  13. Laser-induced Breakdown spectroscopy quantitative analysis method via adaptive analytical line selection and relevance vector machine regression model

    NASA Astrophysics Data System (ADS)

    Yang, Jianhong; Yi, Cancan; Xu, Jinwu; Ma, Xianghong

    2015-05-01

    A new LIBS quantitative analysis method based on analytical line adaptive selection and Relevance Vector Machine (RVM) regression model is proposed. First, a scheme of adaptively selecting analytical line is put forward in order to overcome the drawback of high dependency on a priori knowledge. The candidate analytical lines are automatically selected based on the built-in characteristics of spectral lines, such as spectral intensity, wavelength and width at half height. The analytical lines which will be used as input variables of regression model are determined adaptively according to the samples for both training and testing. Second, an LIBS quantitative analysis method based on RVM is presented. The intensities of analytical lines and the elemental concentrations of certified standard samples are used to train the RVM regression model. The predicted elemental concentration analysis results will be given with a form of confidence interval of probabilistic distribution, which is helpful for evaluating the uncertainness contained in the measured spectra. Chromium concentration analysis experiments of 23 certified standard high-alloy steel samples have been carried out. The multiple correlation coefficient of the prediction was up to 98.85%, and the average relative error of the prediction was 4.01%. The experiment results showed that the proposed LIBS quantitative analysis method achieved better prediction accuracy and better modeling robustness compared with the methods based on partial least squares regression, artificial neural network and standard support vector machine.

  14. Raman spectroscopy provides a rapid, non-invasive method for quantitation of starch in live, unicellular microalgae.

    PubMed

    Ji, Yuetong; He, Yuehui; Cui, Yanbin; Wang, Tingting; Wang, Yun; Li, Yuanguang; Huang, Wei E; Xu, Jian

    2014-12-01

    Conventional methods for quantitation of starch content in cells generally involve starch extraction steps and are usually labor intensive, thus a rapid and non-invasive method will be valuable. Using the starch-producing unicellular microalga Chlamydomonas reinhardtii as a model, we employed a customized Raman spectrometer to capture the Raman spectra of individual single cells under distinct culture conditions and along various growth stages. The results revealed a nearly linear correlation (R(2) = 0.9893) between the signal intensity at 478 cm(-1) and the starch content of the cells. We validated the specific correlation by showing that the starch-associated Raman peaks were eliminated in a mutant strain where the AGPase (ADP-glucose pyrophosphorylase) gene was disrupted and consequentially the biosynthesis of starch blocked. Furthermore, the method was validated in an industrial algal strain of Chlorella pyrenoidosa. This is the first demonstration of starch quantitation in individual live cells. Compared to existing cellular starch quantitation methods, this single-cell Raman spectra-based approach is rapid, label-free, non-invasive, culture-independent, low-cost, and potentially able to simultaneously track multiple metabolites in individual live cells, therefore should enable many new applications. PMID:24906189

  15. 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

  16. Estimation of soil clay and organic matter using two quantitative methods (PLSR and MARS) based on reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Nawar, Said; Buddenbaum, Henning; Hill, Joachim

    2014-05-01

    A rapid and inexpensive soil analytical technique is needed for soil quality assessment and accurate mapping. This study investigated a method for improved estimation of soil clay (SC) and organic matter (OM) using reflectance spectroscopy. Seventy soil samples were collected from Sinai peninsula in Egypt to estimate the soil clay and organic matter relative to the soil spectra. Soil samples were scanned with an Analytical Spectral Devices (ASD) spectrometer (350-2500 nm). Three spectral formats were used in the calibration models derived from the spectra and the soil properties: (1) original reflectance spectra (OR), (2) first-derivative spectra smoothened using the Savitzky-Golay technique (FD-SG) and (3) continuum-removed reflectance (CR). Partial least-squares regression (PLSR) models using the CR of the 400-2500 nm spectral region resulted in R2 = 0.76 and 0.57, and RPD = 2.1 and 1.5 for estimating SC and OM, respectively, indicating better performance than that obtained using OR and SG. The multivariate adaptive regression splines (MARS) calibration model with the CR spectra resulted in an improved performance (R2 = 0.89 and 0.83, RPD = 3.1 and 2.4) for estimating SC and OM, respectively. The results show that the MARS models have a great potential for estimating SC and OM compared with PLSR models. The results obtained in this study have potential value in the field of soil spectroscopy because they can be applied directly to the mapping of soil properties using remote sensing imagery in arid environment conditions. Key Words: soil clay, organic matter, PLSR, MARS, reflectance spectroscopy.

  17. Identification and quantitative determination of carbohydrates in ethanolic extracts of two conifers using 13C NMR spectroscopy.

    PubMed

    Duquesnoy, Emilie; Castola, Vincent; Casanova, Joseph

    2008-04-01

    We developed a method for the direct identification and quantification of carbohydrates in raw vegetable extracts using (13)C NMR spectroscopy without any preliminary step of precipitation or reduction of the components. This method has been validated (accuracy, precision and response linearity) using pure compounds and artificial mixtures before being applied to authentic ethanolic extracts of pine needles, pine wood and pine cones and fir twigs. We determined that carbohydrates represented from 15% to 35% of the crude extracts in which pinitol was the principal constituent accompanied by arabinitol, mannitol, glucose and fructose. PMID:18299126

  18. Development and Evaluation of a PCR and Mass Spectroscopy-based (PCR-MS) Method for Quantitative, Type-specific Detection of Human Papillomavirus

    PubMed Central

    Patel, Divya A.; Shih, Yang-Jen; Newton, Duane W.; Michael, Claire W.; Oeth, Paul A.; Kane, Michael D.; Opipari, Anthony W.; Ruffin, Mack T.; Kalikin, Linda M.; Kurnit, David M.

    2010-01-01

    Knowledge of the central role of high-risk human papillomavirus (HPV) in cervical carcinogenesis, coupled with an emerging need to monitor the efficacy of newly introduced HPV vaccines, warrant development and evaluation of type-specific, quantitative HPV detection methods. In the present study, a prototype PCR and mass spectroscopy (PCR-MS)-based method to detect and quantitate 13 high-risk HPV types is compared to the Hybrid Capture 2 High Risk HPV DNA test (HC2; Digene Corp., Gaithersburg, MD) in 199 cervical scraping samples and to DNA sequencing in 77 cervical tumor samples. High-risk HPV types were detected in 76/77 (98.7%) cervical tumor samples by PCR-MS. Degenerate and type-specific sequencing confirmed the types detected by PCR-MS. In 199 cervical scraping samples, all 13 HPV types were detected by PCR-MS. Eighteen (14.5%) of 124 cervical scraping samples that were positive for high-risk HPV by HC2 were negative by PCR-MS. In all these cases, degenerate DNA sequencing failed to detect any of the 13 high-risk HPV types. Nearly half (46.7%) of the 75 cervical scraping samples that were negative for high-risk HPV by the HC2 assay were positive by PCR-MS. Type-specific sequencing in a subset of these samples confirmed the HPV type detected by PCR-MS. Quantitative PCR-MS results demonstrated that 11/75 (14.7%) samples contained as much HPV copies/cell as HC2-positive samples. These findings suggest that this prototype PCR-MS assay performs at least as well as HC2 for HPV detection, while offering the additional, unique advantages of type-specific identification and quantitation. Further validation work is underway to define clinically meaningful HPV detection thresholds and to evaluate the potential clinical application of future generations of the PCR-MS assay. PMID:19410602

  19. Quantitative determination of the oxidation state of iron in biotite using x-ray photoelectron spectroscopy: II. In situ analyses

    SciTech Connect

    Raeburn, S.P.; Ilton, E.S.; Veblen, D.R.

    1997-11-01

    X-ray photoelectron spectroscopy (XPS) was used to determine Fe(III)/{Sigma}Fe in individual biotite crystals in thin sections of ten metapelites and one syenite. The in situ XPS analyses of Fe(III)/{Sigma}Fe in biotite crystals in the metapelites were compared with published Fe(III)/{Sigma}Fe values determined by Moessbauer spectroscopy (MS) for mineral separates from the same hand samples. The difference between Fe(III)/{Sigma}Fe by the two techniques was greatest for samples with the lowest Fe(III)/{Sigma}Fe (by MS). For eight metamorphic biotites with Fe(III)/{Sigma}Fe = 9-27% comparison of the two techniques yielded a linear correlation of r = 0.94 and a statistically acceptable fit of [Fe(III)/{Sigma}Fe]{sub xps} = [Fe(III)/{Sigma}Fe]{sub ms}. The difference between Fe(III)/{Sigma}Fe by the two techniques was greater for two samples with Fe(III)/{Sigma}Fe {le} 6% (by MS). For biotite in the syenite sample, Fe(III)/{Sigma}Fe determined by both in situ XPS and bulk wet chemistry/electron probe microanalysis were similar. This contribution demonstrates that XPS can be used to analyze bulk Fe(III)/{Sigma}Fe in minerals in thin sections when appropriate precautions taken to avoid oxidation of the near-surface during preparation of samples. 25 refs., 3 figs., 4 tabs.

  20. Quantitative Decoupling of Excited-State Absorption Cross Section and Population via Pump-Probe Spectroscopy with a Strong Probe

    NASA Astrophysics Data System (ADS)

    Barker, Alex J.; Hodgkiss, Justin M.

    2015-08-01

    Photoinduced absorption signals measured by transient absorption spectroscopy are typically proportional to the product of absorption cross section (σ ) and excited-state density (N ). We show that this approximation does not hold at high probe-pulse intensities, and introduce the use of probe-intensity-dependent spectroscopy to decouple the two parameters. The singlet excited-state (S1→S2) absorption cross section of the conjugated polymer F8BT is measured to be 1.6 ×10-16 cm2±40 % at 800 nm and 3.7×10 -16 cm2±30 % at 900 nm, with no variation over the time window surveyed. The robustness of these parameters is established by observing that only N scales with excitation fluence and time delay, and conversely only σ is dependent on probe wavelength. The technique may be useful for quantifying salient parameters in many systems, such as branching yields in systems exhibiting singlet fission or triplet production, or cross sections required for photophysical models.

  1. Using wide-field quantitative diffuse reflectance spectroscopy in combination with high-resolution imaging for margin assessment

    NASA Astrophysics Data System (ADS)

    Kennedy, Stephanie; Mueller, Jenna; Bydlon, Torre; Brown, J. Quincy; Ramanujam, Nimmi

    2011-03-01

    Due to the large number of women diagnosed with breast cancer and the lack of intra-operative tools, breast cancer margin assessment presents a significant unmet clinical need. Diffuse reflectance spectral imaging provides a method for quantitatively interrogating margins of lumpectomy specimens. We have previously found that [β- carotene]/μs' is a diagnostically important parameter but both parameters, [β-carotene] and μs', were derived from a low resolution parameter map and are subject to the tissue type and heterogeneity present in the breast. In this study, we used diffuse reflectance measurements from individual sites co-registered with high resolution microendoscopy (HRME) images to determine if the combined performance of these technologies could improve margin assessment. By comparing the optical parameters of [β-carotene] and μs' to the quantitative HRME image endpoints of feature size, feature density and normalized fluorescence, we determined that adding HRME to spectral imaging can improve the specificity of our diffuse reflectance spectral imaging system.

  2. On-site quantitative elemental analysis of metal ions in aqueous solutions by underwater laser-induced breakdown spectroscopy combined with electrodeposition under controlled potential.

    PubMed

    Matsumoto, Ayumu; Tamura, Ayaka; Koda, Ryo; Fukami, Kazuhiro; Ogata, Yukio H; Nishi, Naoya; Thornton, Blair; Sakka, Tetsuo

    2015-02-01

    We propose a technique of on-site quantitative analysis of Zn(2+) in aqueous solution based on the combination of electrodeposition for preconcentration of Zn onto a Cu electrode and successive underwater laser-induced breakdown spectroscopy (underwater LIBS) of the electrode surface under electrochemically controlled potential. Zinc emission lines are observed with the present technique for a Zn(2+) concentration of 5 ppm. It is roughly estimated that the overall sensitivity over 10?000 times higher is achieved by the preconcentration. Although underwater LIBS suffers from the spectral deformation due to the dense plasma confined in water and also from serious shot-to-shot fluctuations, a linear calibration curve with a coefficient of determination R(2) of 0.974 is obtained in the range of 5-50 ppm. PMID:25560224

  3. Quantitative PVP mapping in PVDF hollow fiber membranes by using Raman spectroscopy coupled with spectral chemiometrics analysis

    NASA Astrophysics Data System (ADS)

    Dufour, E.; Gassara, S.; Petit, E.; Pochat-Bohatier, C.; Deratani, A.

    2015-07-01

    Fabrication of fouling resistant UF membranes requires the use of hydrophilic polymer additives that must be trapped in the polymer matrix during the phase separation processing. The knowledge of the polymeric additive distribution across the whole thickness should help to the design of more efficient membranes. This paper aims at developing a new methodology based on Raman microscopy spectroscopy owing to its high spatial resolution. A UF hollow fiber made from a blend of PVDF as polymer matrix and PVP as additive was chosen as a model membrane for this study. The PVP concentration profile along the cross-section radial axis was determined by using two ways of spectrum treatment including the analytical method by the peak intensity ratio calculation and a multivariate analysis with a partial least-squares regression model. The feasibility of the two approaches was discussed.

  4. Infrared spectroscopy for a quantitative determination of CH3-nClnCOCl in TiCl4

    NASA Astrophysics Data System (ADS)

    Yang, B.; Wang, Y.; Tan, H.; He, J.; Song, G.

    2015-12-01

    Infrared spectroscopy permits a determination of the concentration of CHCl2COCl, CH2ClCOCl and CCl3COCl as the organic impurities in TiCl4. In this study, an infrared spectrometer with ZnSe window and the cell of PTFE was assembled, and used to determine the concentration of three organic impurities. The detection limits of CCl3COCl, CHCl2COCl, CH2ClCOCl were determined as 3.1610-3 ?g/g 1.9210-3 ?g/g and 1.5510-2 ?g/g respectively. The new method is applied to quality control of refined TiCl4 from titanium sponge.

  5. Method of quantitative measurements of one- and two-photon absorption spectra obtained by intracavity laser spectroscopy

    SciTech Connect

    Baev, V.M.; Gamalii, V.F.; Sviridenkov, E.A.; Toptygin, D.D.; Yushchuk, O.I.

    1987-10-01

    The authors show the possibility of performing accurate measurements of the absorption coefficients and the integrated absorption sections for spectral lines of metal ion vapors recorded by intracavity laser spectroscopy even in the situation when the apparatus function of the instrument is several times greater than the width of the spectral line. This is especially significant for the study of two-photon absorption lines because these lines have a narrow central component due to the partial compensation of the Doppler broadening on the use of counter light beams. Their method was used to measure the integrated two-photon absorption sections of potassium vapor placed in the cavity of a dye laser and pumped by a ruby laser.

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

    PubMed

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

    2013-10-15

    The current study presents an application of Diffuse Reflectance Infrared Fourier Transform Spectroscopy for detection and quantification of fraudulent addition of commonly employed adulterants (spent coffee grounds, coffee husks, roasted corn and roasted barley) to roasted and ground coffee. Roasted coffee samples were intentionally blended with the adulterants (pure and mixed), with total adulteration levels ranging from 1% to 66% w/w. Partial Least Squares Regression (PLS) was used to relate the processed spectra to the mass fraction of adulterants and the model obtained provided reliable predictions of adulterations at levels as low as 1% w/w. A robust methodology was implemented that included the detection of outliers. High correlation coefficients (0.99 for calibration; 0.98 for validation) coupled with low degrees of error (1.23% for calibration; 2.67% for validation) confirmed that DRIFTS can be a valuable analytical tool for detection and quantification of adulteration in ground, roasted coffee. PMID:24054633

  7. Quantitative Determination of Asphaltenes and Resins in Solution by Means of Near-Infrared Spectroscopy. Correlations to Emulsion Stability.

    PubMed

    Kallevik, Harald; Kvalheim, Olav M.; Sjblom, Johan

    2000-05-15

    Near-infrared (NIR) spectroscopy in the range 1100-2250 nm together with a latent-variable regression technique is used to analyze the content of asphaltene and resins in solution. It is shown that this technique is capable of determining the amount of these components individually. w/o emulsions were prepared from the separated components of asphaltenes and resins from crude oils. The stability was directly determined with the critical voltage in a dielectric instrumentation. The emulsion stability decreased linearly with an increase in the resin/asphaltene ratio. A final linear model correlating the critical voltage and the analytical concentrations (from the NIR spectra) could be established for this model system. Copyright 2000 Academic Press. PMID:11254289

  8. Sensitive and quantitative probe of molecular chirality with heterodyne-detected doubly resonant sum frequency generation spectroscopy.

    PubMed

    Okuno, Masanari; Ishibashi, Taka-Aki

    2015-10-01

    Heterodyne-detected vibrationally electronically doubly resonant chiral sum frequency generation (HD-DR chiral SFG) spectroscopy has been developed for the study of chiral molecules with chromophores. The method enables us to detect and distinguish chiral molecules with high sensitivity and to obtain information on molecular vibrations. Strong enhancement due to the electronic resonance improves the sensitivity, and heterodyne detection ensures that the signal intensity is linear to the sample concentration. Detection of HD-DR chiral SFG signal from a dilute solution of binaphthol with 20 mM concentration and tens of nanometers thickness was demonstrated. Taking advantage of the enantiomer-dependent sign and linearity of the signal to the concentration, molecular concentrations and enantiomeric excesses were accurately evaluated. HD-DR chiral SFG is expected to have widespread application in the study of molecular chirality of thin films or samples of a very small quantity. PMID:26355996

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

    NASA Astrophysics Data System (ADS)

    Schulz, Hartwig; Quilitzsch, Rolf; Krüger, Hans

    2003-12-01

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

  10. Quantitative Prediction of Beef Quality Using Visible and NIR Spectroscopy with Large Data Samples Under Industry Conditions

    NASA Astrophysics Data System (ADS)

    Qiao, T.; Ren, J.; Craigie, C.; Zabalza, J.; Maltin, Ch.; Marshall, S.

    2015-03-01

    It is well known that the eating quality of beef has a significant influence on the repurchase behavior of consumers. There are several key factors that affect the perception of quality, including color, tenderness, juiciness, and flavor. To support consumer repurchase choices, there is a need for an objective measurement of quality that could be applied to meat prior to its sale. Objective approaches such as offered by spectral technologies may be useful, but the analytical algorithms used remain to be optimized. For visible and near infrared (VISNIR) spectroscopy, Partial Least Squares Regression (PLSR) is a widely used technique for meat related quality modeling and prediction. In this paper, a Support Vector Machine (SVM) based machine learning approach is presented to predict beef eating quality traits. Although SVM has been successfully used in various disciplines, it has not been applied extensively to the analysis of meat quality parameters. To this end, the performance of PLSR and SVM as tools for the analysis of meat tenderness is evaluated, using a large dataset acquired under industrial conditions. The spectral dataset was collected using VISNIR spectroscopy with the wavelength ranging from 350 to 1800 nm on 234 beef M. longissimus thoracis steaks from heifers, steers, and young bulls. As the dimensionality with the VISNIR data is very high (over 1600 spectral bands), the Principal Component Analysis (PCA) technique was applied for feature extraction and data reduction. The extracted principal components (less than 100) were then used for data modeling and prediction. The prediction results showed that SVM has a greater potential to predict beef eating quality than PLSR, especially for the prediction of tenderness. The infl uence of animal gender on beef quality prediction was also investigated, and it was found that beef quality traits were predicted most accurately in beef from young bulls.

  11. Simple, fast, and accurate methodology for quantitative analysis using Fourier transform infrared spectroscopy, with bio-hybrid fuel cell examples

    PubMed Central

    Mackie, David M.; Jahnke, Justin P.; Benyamin, Marcus S.; Sumner, James J.

    2016-01-01

    The standard methodologies for quantitative analysis (QA) of mixtures using Fourier transform infrared (FTIR) instruments have evolved until they are now more complicated than necessary for many users’ purposes. We present a simpler methodology, suitable for widespread adoption of FTIR QA as a standard laboratory technique across disciplines by occasional users.•Algorithm is straightforward and intuitive, yet it is also fast, accurate, and robust.•Relies on component spectra, minimization of errors, and local adaptive mesh refinement.•Tested successfully on real mixtures of up to nine components. We show that our methodology is robust to challenging experimental conditions such as similar substances, component percentages differing by three orders of magnitude, and imperfect (noisy) spectra. As examples, we analyze biological, chemical, and physical aspects of bio-hybrid fuel cells. PMID:26977411

  12. Quantitative Phase Composition of TiO2-Coated Nanoporous-Au Monoliths by X-ray Absorption Spectroscopy and Correlations to Catalytic

    SciTech Connect

    Bagge-Hansen, Michael; Wichmann, Andre; Wittstock, Arne; Lee, Jonathan R. I.; Ye, Jianchao; Willey, Trevor M.; Kuntz, Joshua D.; van Buuren, Tony; Biener, Juergen; Baumer, Marcus; Biener, Monika M.

    2014-02-03

    Porous titania/metal composite materials have many potential applications in the fields of green catalysis, energy harvesting, and storage in which both the overall morphology of the nanoporous host material and the crystallographic phase of the titania (TiO 2) guest determine the material’s performance. New insights into the structure–function relationships of these materials were obtained by near-edge X-ray absorption fine structure (NEXAFS) spectroscopy that, for example, provides quantitative crystallographic phase composition from ultrathin, nanostructured titania films, including sensitivity to amorphous components. We demonstrate that crystallographic phase, morphology, and catalytic activity of TiO 2-functionalized nanoporous gold (np-Au) can be controlled by a simple annealing procedure (T < 1300 K). The material was prepared by atomic layer deposition of ~2 nm thick TiO2 on millimeter-sized samples of np-Au (40–50 nm mean ligament size) and catalytically investigated with respect to aerobic CO oxidation. Moreover, the annealing-induced changes in catalytic activity are correlated with concurrent morphology and phase changes as provided by cross-sectional scanning electron microscopy, transmission electron microscopy, and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy.

  13. Quantitative Phase Composition of TiO2-Coated Nanoporous-Au Monoliths by X-ray Absorption Spectroscopy and Correlations to Catalytic

    DOE PAGESBeta

    Bagge-Hansen, Michael; Wichmann, Andre; Wittstock, Arne; Lee, Jonathan R. I.; Ye, Jianchao; Willey, Trevor M.; Kuntz, Joshua D.; van Buuren, Tony; Biener, Juergen; Baumer, Marcus; et al

    2014-02-03

    Porous titania/metal composite materials have many potential applications in the fields of green catalysis, energy harvesting, and storage in which both the overall morphology of the nanoporous host material and the crystallographic phase of the titania (TiO 2) guest determine the material’s performance. New insights into the structure–function relationships of these materials were obtained by near-edge X-ray absorption fine structure (NEXAFS) spectroscopy that, for example, provides quantitative crystallographic phase composition from ultrathin, nanostructured titania films, including sensitivity to amorphous components. We demonstrate that crystallographic phase, morphology, and catalytic activity of TiO 2-functionalized nanoporous gold (np-Au) can be controlled by amore » simple annealing procedure (T < 1300 K). The material was prepared by atomic layer deposition of ~2 nm thick TiO2 on millimeter-sized samples of np-Au (40–50 nm mean ligament size) and catalytically investigated with respect to aerobic CO oxidation. Moreover, the annealing-induced changes in catalytic activity are correlated with concurrent morphology and phase changes as provided by cross-sectional scanning electron microscopy, transmission electron microscopy, and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy.« less

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

    PubMed

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

    2015-01-22

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

  15. Quantitative compositional profiling of conjugated quantum dots with single atomic layer depth resolution via time-of-flight medium-energy ion scattering spectroscopy.

    PubMed

    Jung, Kang-Won; Yu, Hyunung; Min, Won Ja; Yu, Kyu-Sang; Sortica, M A; Grande, Pedro L; Moon, DaeWon

    2014-01-21

    We report the quantitative compositional profiling of 3-5 nm CdSe/ZnS quantum dots (QDs) conjugated with a perfluorooctanethiol (PFOT) layer using the newly developed time-of-flight (TOF) medium-energy ion scattering (MEIS) spectroscopy with single atomic layer resolution. The collection efficiency of TOF-MEIS is 3 orders of magnitude higher than that of conventional MEIS, enabling the analysis of nanostructured materials with minimized ion beam damage and without ion neutralization problems. The spectra were analyzed using PowerMEIS ion scattering simulation software to allow a wide acceptance angle. Thus, the composition and core-shell structure of the CdSe cores and ZnS shells were determined with a 3% composition uncertainty and a 0.2-nm depth resolution. The number of conjugated PFOT molecules per QD was also quantified. The size and composition of the QDs were consistent with those obtained from high-resolution transmission electron microscopy and X-ray photoelectron spectroscopy, respectively. We suggest TOF-MEIS as a nanoanalysis technique to successfully elucidate the core-shell and conjugated layer structures of QDs, which is critical for the practical application of QDs in various nano- and biotechnologies. PMID:24350771

  16. A rapid qualitative and quantitative evaluation of grape berries at various stages of development using Fourier-transform infrared spectroscopy and multivariate data analysis.

    PubMed

    Musingarabwi, Davirai M; Nieuwoudt, Hélène H; Young, Philip R; Eyéghè-Bickong, Hans A; Vivier, Melané A

    2016-01-01

    Fourier transform (FT) near-infrared (NIR) and attenuated total reflection (ATR) FT mid-infrared (MIR) spectroscopy were used to qualitatively and quantitatively analyse Vitis vinifera L. cv Sauvignon blanc grape berries. FT-NIR and ATR FT-MIR spectroscopy, coupled with spectral preprocessing and multivariate data analysis (MVDA), provided reliable methods to qualitatively assess berry samples at five distinct developmental stages: green, pre-véraison, véraison, post-véraison and ripe (harvest), without any prior metabolite extraction. Compared to NIR spectra, MIR spectra provided more reliable discrimination between the berry samples from the different developmental stages. Interestingly, ATR FT-MIR spectra from fresh homogenized berry samples proved more discriminatory than spectra from frozen homogenized berry samples. Different developmental stages were discriminated by principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA). In order to generate partial least squares (PLS) models from the MIR/NIR spectral datasets; the major sugars (glucose and fructose) and organic acids (malic acid, succinic acid and tartaric acid) were separated and quantified by high performance liquid chromatography (HPLC) and the data used as a reference dataset. PLS regression was used to develop calibration models to predict the concentration of the major sugars and organic acids in the berry samples from different developmental stages. Our data show that infrared (IR) spectroscopy could provide a rapid, reproducible and cost-effective alternative to the chromatographic analysis of the sugar and organic acid composition of grape berries at various developmental stages, using small sample volumes and requiring limited sample preparation. This provides scope and support for the possible development of hand-held devices to assess quality parameters in field-settings in real-time and non-destructively using IR technologies. PMID:26212968

  17. Dominance of goethite over hematite in iron oxides of mineral dust from Western Africa: Quantitative partitioning by X-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Formenti, P.; Caquineau, S.; Chevaillier, S.; Klaver, A.; Desboeufs, K.; Rajot, J. L.; Belin, S.; Briois, V.

    2014-11-01

    This paper reports on the X-ray absorption analysis of samples of mineral dust emitted from or transported to Western Africa. We found that iron oxides account, by mass, for 38% to 72% of the total elemental iron. They are composed of minerals in the Fe(III) oxidation state: goethite (FeOOH) and hematite (Fe2O3). The apparent fraction of iron oxide attributed to goethite is higher than hematite regardless of the source region from which the dust originated. The goethite percent content of iron oxides is in the range 52-78% (by mass), the highest values being measured for dust originating in the Sahel. The limited number of samples analyzed and the sample-to-sample variability prevent us from concluding firmly on the regional variability of the goethite-to-hematite ratio. Based on the experimental data on mineralogical composition and on concurrent measurements of the number size distribution, the optical properties of mineral dust have been calculated in a Mie approximation for homogeneous spherical particles. At 550 nm, the single-scattering albedo ?0 ranges between 0.89 and 0.93, the asymmetry factor g ranges between 0.76 and 0.8 and the mass extinction efficiency kext varies between 0.5 and 1.1 m2 g-1; these values are all in the range of those from independent direct measurements. Neglecting the partitioning between hematite and goethite and the assimilation of iron oxides by hematite, as it is often done with models, lowers the single-scattering albedo and increases the asymmetry factor in the UV-visible spectral region below 550 nm. The mass extinction efficiency is insensitive to the nature of the iron oxides but rather responds to variations in the number size distribution. The mineralogy of iron oxides should therefore be taken into account when assessing the effect of mineral dust on climate and atmospheric chemistry, in particular via interactions involving photolysis.

  18. Identification and Quantitation of Phenylalanine in the Brain of Patients with Phenylketonuria by Means of Localized in Vivo1H Magnetic-Resonance Spectroscopy

    NASA Astrophysics Data System (ADS)

    Kreis, R.; Pietz, J.; Penzien, J.; Herschkowitz, N.; Boesch, C.

    Localized proton MR spectroscopy was used to identify phenylalanine (PHE) and to quantitate its cerebral concentration in patients with type I phenylketonuria (PKU). Data acquisition was optimized for the detection of low-concentration metabolites, using a short TE (20 ms) double Hahn-echo localization sequence for large volumes within the head coil and for smaller volumes using a surface coil, Previously described methods to quantitate localized MR spectra were extended to cover the case of low-concentration metabolites, unevenly distributed in three brain compartments and measured in difference spectra only. PHE content was determined in difference spectra of four PKU patients with respect to normals and in one patient before and after an oral load of L-PHE, PHE concentrations of 0.3 to 0.6 mmol/kg brain tissue were obtained, resulting in a concentration gradient for PHE between blood and brain tissue of 2.4 to 3.0, No significant changes were found for the abundant metabolites in gray or white matter. Previously reported MRI changes were confirmed to be due to increased cerebro-spinal-fluid-like spaces.

  19. Quantitative Analysis of Hexahydro-1,3,5-trinitro-1,3,5, Triazine/Pentaerythritol Tetranitrate (RDX-PETN) Mixtures by Terahertz Time Domain Spectroscopy.

    PubMed

    Sleiman, Joyce Bou; Bousquet, Bruno; Palka, Norbert; Mounaix, Patrick

    2015-12-01

    Absorption spectra of explosives such as hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), pentaerythritol tetranitrate (PETN), and mixtures of both were measured by terahertz time domain spectroscopy (THz-TDS). Chemometrics was applied to quantitative analysis of terahertz absorbance spectra obtained in transmission mode to predict the relative amounts of RDX and PETN in samples containing pure components or their mixtures. This analysis was challenging because significant spectral overlap prevented identification of each product fingerprint. Partial least squares (PLS) regression models were thus applied to the terahertz spectra. A comparison between the so-called PLS1 and PLS2 algorithms was performed to predict the PETN concentrations in mixture samples. PLS2 demonstrated better predictive ability than PLS1 with RMSE value lower than 3.5 mg for 400 mg total weight pellets. Moreover, the influence of the highly overlapping spectral frequency band was investigated by reducing the original 0.2-3 THz (6-100 cm(-1)) spectral band to 1.8-3 THz (60-100 cm(-1)). The predictive ability was quite similar in both cases, highlighting the excellent ability of chemometrics to perform quantitative analysis when applied to THz-TDS data, even in the case of highly overlapping spectra. PMID:26556760

  20. Quantitative Analysis of Adulterations in Oat Flour by FT-NIR Spectroscopy, Incomplete Unbalanced Randomized Block Design, and Partial Least Squares

    PubMed Central

    Wang, Ning; Zhang, Xingxiang; Yu, Zhuo; Li, Guodong; Zhou, Bin

    2014-01-01

    This paper developed a rapid and nondestructive method for quantitative analysis of a cheaper adulterant (wheat flour) in oat flour by NIR spectroscopy and chemometrics. Reflectance FT-NIR spectra in the range of 4000 to 12000?cm?1 of 300 oat flour objects adulterated with wheat flour were measured. The doping levels of wheat flour ranged from 5% to 50% (w/w). To ensure the generalization performance of the method, both the oat and the wheat flour samples were collected from different producing areas and an incomplete unbalanced randomized block (IURB) design was performed to include the significant variations that may be encountered in future samples. Partial least squares regression (PLSR) was used to develop calibration models for predicting the levels of wheat flour. Different preprocessing methods including smoothing, taking second-order derivative (D2), and standard normal variate (SNV) transformation were investigated to improve the model accuracy of PLS. The root mean squared error of Monte Carlo cross-validation (RMSEMCCV) and root mean squared error of prediction (RMSEP) were 1.921 and 1.975 (%, w/w) by D2-PLS, respectively. The results indicate that NIR and chemometrics can provide a rapid method for quantitative analysis of wheat flour in oat flour. PMID:25143857

  1. Quantitative Metabolomic Profiling of Serum, Plasma, and Urine by 1H NMR Spectroscopy Discriminates between Patients with Inflammatory Bowel Disease and Healthy Individuals

    PubMed Central

    2012-01-01

    Serologic biomarkers for inflammatory bowel disease (IBD) have yielded variable differentiating ability. Quantitative analysis of a large number of metabolites is a promising method to detect IBD biomarkers. Human subjects with active Crohn’s disease (CD) and active ulcerative colitis (UC) were identified, and serum, plasma, and urine specimens were obtained. We characterized 44 serum, 37 plasma, and 71 urine metabolites by use of 1H NMR spectroscopy and “targeted analysis” to differentiate between diseased and non-diseased individuals, as well as between the CD and UC cohorts. We used multiblock principal component analysis and hierarchical OPLS-DA for comparing several blocks derived from the same “objects” (e.g., subject) to examine differences in metabolites. In serum and plasma of IBD patients, methanol, mannose, formate, 3-methyl-2-oxovalerate, and amino acids such as isoleucine were the metabolites most prominently increased, whereas in urine, maximal increases were observed for mannitol, allantoin, xylose, and carnitine. Both serum and plasma of UC and CD patients showed significant decreases in urea and citrate, whereas in urine, decreases were observed, among others, for betaine and hippurate. Quantitative metabolomic profiling of serum, plasma, and urine discriminates between healthy and IBD subjects. However, our results show that the metabolic differences between the CD and UC cohorts are less pronounced. PMID:22574726

  2. Quantitative monitoring of extracellular matrix production in bone implants by 13C and 31P solid-state nuclear magnetic resonance spectroscopy.

    PubMed

    Schulz, J; Pretzsch, M; Khalaf, I; Deiwick, A; Scheidt, H A; Salis-Soglio, G; Bader, A; Huster, D

    2007-04-01

    We used (31)P and (13)C solid-state nuclear magnetic resonance (NMR) spectroscopy to detect and analyze the major organic and inorganic components (collagen type I and bioapatite) in natural rabbit bone and beta-tricalcium phosphate implants loaded with osteogenically differentiated mesenchymal stem cells. High-resolution solid-state NMR spectra were obtained using the magic-angle spinning (MAS) technique. The (31)P NMR spectra of bone specimens showed a single line characteristic of bone calcium phosphate. (13)C cross-polarization (CP) MAS NMR spectra of bone exhibited the characteristic signatures of collagen type I with good resolution for all major amino acids in collagen. Quantitative measurements of (13)C-(1)H dipolar couplings indicated that the collagen segments are very rigid, undergoing only small amplitude fluctuations with correlation times in the nanosecond range. In contrast, directly polarized (13)C MAS NMR spectra of rabbit bone were dominated by signals of highly mobile triglycerides. These quantitative investigations of natural bone may provide the basis for a quality control of various osteoinductive bone substitutes. We studied the formation of extracellular bone matrix in artificial mesenchymal stem cell-loaded beta-tricalcium phosphate matrices that were implanted into the femoral condyle of rabbits. The NMR spectra of these bone grafts were acquired 3 months after implantation. In the (31)P NMR spectra, beta-tricalcium phosphate and bone calcium phosphate could be distinguished quantitatively, allowing recording of the formation of the natural bone matrix. Further, (13)C CPMAS allowed detection of collagen type I that had been produced in the implants. Comparison with the spectroscopic data from natural bone allowed assessment of the quality of the bone substitute material. PMID:17401595

  3. Quantitative Study of Liver Magnetic Resonance Spectroscopy Quality at 3T Using Body and Phased Array Coils with Physical Analysis and Clinical Evaluation

    PubMed Central

    Xu, Li; Gu, Shiyong; Feng, Qianjin; Liang, Changhong; Xin, Sherman Xuegang

    2015-01-01

    This study aims to investigate the quality difference of short echo time (TE) breathhold 1H magnetic resonance spectroscopy (MRS) of the liver at 3.0T using the body and phased array coils, respectively. In total, 20 pairs of single-voxel proton spectra of the liver were acquired at 3.0T using the phased array and body coils as receivers. Consecutive stacks of breathhold spectra were acquired using the point resolved spectroscopy (PRESS) technique at a short TE of 30 ms and a repetition time (TR) of 1500 ms. The first spectroscopy sequence was copied for the second acquisition to ensure identical voxel positioning. The MRS prescan adjustments of shimming and water suppression, signal-to noise ratio (SNR), and major liver quantitative information were compared between paired spectra. Theoretical calculation of the SNR and homogeneity of the region of interest (ROI, 2 cm2 cm2 cm) using different coils loaded with 3D liver electromagnetic model of real human body was implemented in the theoretical analysis. The theoretical analysis showed that, inside the ROI, the SNR of the phase array coil was 2.8387 times larger than that of body coil and the homogeneity of the phase array coil and body coil was 80.10% and 93.86%, respectively. The experimental results showed excellent correlations between the paired data (all r > 0.86). Compared with the body coil group, the phased array group had slightly worse shimming effect and better SNR (all P values < .01). The discrepancy of the line width because of the different coils was approximately 0.8 Hz (0.00625 ppm). No significant differences of the major liver quantitative information of Cho/Lip2 height, Cho/Lip2 area, and lipid content were observed (all P values >0.05). The theoretical analysis and clinical experiment showed that the phased array coil was superior to the body coil with respect to 3.0T breathhold hepatic proton MRS. PMID:25881016

  4. Combined fiber probe for fluorescence lifetime and Raman spectroscopy.

    PubMed

    Dochow, Sebastian; Ma, Dinglong; Latka, Ines; Bocklitz, Thomas; Hartl, Brad; Bec, Julien; Fatakdawala, Hussain; Marple, Eric; Urmey, Kirk; Wachsmann-Hogiu, Sebastian; Schmitt, Michael; Marcu, Laura; Popp, Jürgen

    2015-11-01

    In this contribution we present a dual modality fiber optic probe combining fluorescence lifetime imaging (FLIm) and Raman spectroscopy for in vivo endoscopic applications. The presented multi-spectroscopy probe enables efficient excitation and collection of fluorescence lifetime signals for FLIm in the UV/visible wavelength region, as well as of Raman spectra in the near-IR for simultaneous Raman/FLIm imaging. The probe was characterized in terms of its lateral resolution and distance dependency of the Raman and FLIm signals. In addition, the feasibility of the probe for in vivo FLIm and Raman spectral characterization of tissue was demonstrated. Graphical Abstract An image comparison between FLIm and Raman spectroscopy acquired with the bimodal probe onseveral tissue samples. PMID:26093843

  5. Combining 1H NMR spectroscopy and multivariate regression techniques to quantitatively determine falsification of porcine heparin with bovine species.

    PubMed

    Monakhova, Yulia B; Diehl, Bernd W K

    2015-11-10

    (1)H NMR spectroscopy was used to distinguish pure porcine heparin and porcine heparin blended with bovine species and to quantify the degree of such adulteration. For multivariate modelling several statistical methods such as partial least squares regression (PLS), ridge regression (RR), stepwise regression with variable selection (SR), stepwise principal component regression (SPCR) were utilized for modeling NMR data of in-house prepared blends (n=80). The models were exhaustively validated using independent test and prediction sets. PLS and RR showed the best performance for estimating heparin falsification regarding its animal origin with the limit of detection (LOD) and root mean square error of validation (RMSEV) below 2% w/w and 1% w/w, respectively. Reproducibility expressed in coefficients of variation was estimated to be below 10% starting from approximately 5% w/w of bovine adulteration. Acceptable calibration model was obtained by SPCR, by its application range was limited, whereas SR is least recommended for heparin matrix. The developed method was found to be applicable also to heparinoid matrix (not purified heparin). In this case root mean square of prediction (RMSEP) and LOD were approximately 7% w/w and 8% w/w, respectively. The simple and cheap NMR method is recommended for screening of heparin animal origin in parallel with official NMR test of heparin authenticity and purity. PMID:26319747

  6. Quantitative detection of metallic traces in water-based liquids by microwave-assisted laser-induced breakdown spectroscopy.

    PubMed

    Wall, Matthew; Sun, Zhiwei; Alwahabi, Zeyad T

    2016-01-25

    The enhancement of laser-induced breakdown spectroscopy (LIBS) assisted with microwave radiation is demonstrated for an aqueous solution of indium using the 451.13 nm emission line. Microwave power was delivered via a near-field applicator to the LIBS measurement volume where the indium aqueous solution was presented as a liquid jet. The microwave enhancement effect was observed to decrease with increasing laser pulse fluence at 532 nm resulting in a maximum emission intensity occurring at a laser pulse fluence of 85.2 J?cm-2, independent of the microwave power used. The detection limits of indium in an aqueous solution were determined to be 10.8 0.7 and 124 5 ppm for the cases of microwave enhanced and standard LIBS, respectively. The 11.5-fold detection limit enhancement obtained in the liquid phase is of the same order of magnitude as that reported for other elements in solid samples, but lower than that obtained in solid phase utilizing a similar experimental setup. This establishes microwave enhancement as an effective technique for the detection of metals in aqueous solutions. In addition, the temporal evolution of plasma emission intensity was investigated and was found to be qualitatively similar to that of plasma produced from solid phase samples, which reveals the same coupling mechanism between laser generated plasma and microwave radiation. PMID:26832530

  7. Quantitative determination of the oxidation state of iron in biotite using x-ray photoelectron spectroscopy: I. Calibration

    SciTech Connect

    Raeburn, S.P.; Ilton, E.S.; Veblen, D.R.

    1997-11-01

    X-ray photoelectron spectroscopy (XPS) analyses of Fe(III)/{Sigma}Fe were calibrated with nine single crystals of biotite of known Fe(III)/{Sigma}Fe content. Peak shape parameters for the component Fe{sup 2+} and Fe{sup 3+} Fe 3p peaks were obtained by a constrained lease squares fitting method that minimized the difference between Fe(III)/{Sigma}Fe determined by XPS and wet chemistry/electron microprobe (WCEM) analyses. Fe{sup 2+} and Fe{sup 3+} peak separation was estimated from the separation of minima in the second derivative of Fe 3p spectra. The single set of derived peak parameters yielded a good linear correlation (r = 0.87) between XPS and WCEM values over the sample displaying progressive oxidation during XPS analysis resulted in Fe{sup 2} and Fe{sup 3+} component peak shapes largely consistent with the constrained least squares fitting methods. Beam damage, which appeared to be restricted to three single crystals with low {Sigma}Fe, low Fe/Mg, and high Fe(II)/{Sigma}Fe, caused increases in Fe(III)/{Sigma}Fe that were proportional to the duration of sample exposure. 60 refs., 6 figs., 7 tabs.

  8. Quantitative analysis of toxic metals lead and cadmium in water jet by laser-induced breakdown spectroscopy

    SciTech Connect

    Cheri, M. Sadegh; Tavassoli, S. H.

    2011-03-20

    Laser-induced breakdown spectroscopy (LIBS) has been applied to the analysis of toxic metals Pb and Cd in Pb(NO{sub 3}){sub 2} and Cd(NO{sub 3}){sub 2}.4H{sub 2}O aqueous solutions, respectively. The plasma is generated by focusing a nanosecond Nd:YAG ({lambda}=1064 nm) laser on the surface of liquid in the homemade liquid jet configuration. With an assumption of local thermodynamic equilibrium (LTE), calibration curves of Pb and Cd were obtained at different delay times between 1 to 5 {mu}s. The temporal behavior of limit of detections (LOD) was investigated and it is shown that the minimum LODs for Pb and Cd are 4 and 68 parts in 10{sup 6} (ppm), respectively. In order to demonstrate the correctness of the LTE assumption, plasma parameters including plasma temperature and electron density are evaluated, and it is shown that the LTE condition is satisfied at all delay times.

  9. Quantitative Analysis of Carbon Content in Bituminous Coal by Laser-Induced Breakdown Spectroscopy Using UV Laser Radiation

    NASA Astrophysics Data System (ADS)

    Li, Xiongwei; Mao, Xianglei; Wang, Zhe; Richard, E. Russo

    2015-11-01

    The carbon content of bituminous coal samples was analyzed by laser-induced breakdown spectroscopy. The 266 nm laser radiation was utilized for laser ablation and plasma generation in air. The partial least square method and the dominant factor based PLS method were used to improve the measurement accuracy of the carbon content of coal. The results showed that the PLS model could achieve good measurement accuracy, and the dominant factor based PLS model could further improve the measurement accuracy. The coefficient of determination and the root-mean-square error of prediction of the PLS model were 0.97 and 2.19%, respectively; and those values for the dominant factor based PLS model were 0.99 and 1.51%, respectively. The results demonstrated that the 266 nm wavelength could accurately measure the carbon content of bituminous coal. supported by National Natural Science Foundation of China (No. 51276100) and the National Basic Research Program of China (973 Program) (No. 2013CB228501). The authors also thank the financial funding from the U. S. Department of Energy, Office of Basic Energy Sciences, Chemical Science Division at Lawrence Berkeley National Laboratory (No. 2013CB228501)

  10. Gannet: A Batch-Processing Tool for the Quantitative Analysis of Gamma-Aminobutyric AcidEdited MR Spectroscopy Spectra

    PubMed Central

    Edden, Richard A.E.; Puts, Nicolaas A.J.; Harris, Ashley D.; Barker, Peter B.; Evans, C. John

    2014-01-01

    Purpose The purpose of this study is to describe the Gannet toolkit for the quantitative batch analysis of gamma-aminobutyric acid (GABA) -edited MRS data. Materials and Methods Using MEGA-PRESS editing and standard acquisition parameters, four MEGA-PRESS spectra were acquired in three brain regions in 10 healthy volunteers. These 120 datasets were processed without user intervention with Gannet, a Matlab-based tool that takes raw time-domain data input, processes it to generate the frequency-domain edited spectrum, and applies a simple modeling procedure to estimate GABA concentration relative to the creatine or, if provided, the unsuppressed water signal. A comparison of four modeling approaches is also presented. Results All data were successfully processed by Gannet. Coefficients of variation across subjects ranged from 11% for the occipital region to 17% for the dorsolateral prefrontal region. There was no clear difference in fitting performance between the simple Gaussian model used by Gannet and the other more complex models presented. Conclusion Gannet, the GABA Analysis Toolkit, can be used to process and quantify GABA-edited MRS spectra without user intervention. PMID:25548816

  11. Application of quantitative (19) F nuclear magnetic resonance spectroscopy in tape-stripping experiments with natural microemulsions.

    PubMed

    Schwarz, Julia C; Hoppel, Magdalena; Kählig, Hanspeter; Valenta, Claudia

    2013-08-01

    The skin penetration of flufenamic acid (Fluf) and fluconazole (Fluc) from innovative natural microemulsions was investigated in tape-stripping experiments on pig ears. The formulations were based on the eudermic surfactants lecithin, sucrose laurate, alkylpolyglycoside or a mixture thereof. The quantification of the penetrated drug amounts was executed by (19) F nuclear magnetic resonance (NMR) in comparison with high-performance liquid chromatography (HPLC). The data obtained by the (19) F NMR method were confirmed by additional quantitative studies using HPLC. An excellent linear correlation was found for Fluf as well as for Fluc between (19) F NMR and HPLC data. This work presents a strategy outlining the use of (19) F NMR to selectively monitor the skin penetration routes of fluorinated compounds. Fluc penetrated generally well into the stratum corneum with the significantly highest amounts from the sucrose laurate microemulsion on the tape strips 1-5. Similarly, the highest amounts of penetrated Fluf could be observed from the formulation based on sucrose laurate. In addition, NMR self-diffusion studies were conducted and revealed a bicontinuous microstructure of the investigated microemulsions. The skin penetration results are in good agreement with the obtained (19) F NMR self-diffusion coefficients of the active compounds in the microemulsion systems. PMID:23794482

  12. Organic matter transformation in the environment investigated by quantitative electron paramagnetic resonance (EPR) spectroscopy: studies on lignins

    NASA Astrophysics Data System (ADS)

    Czechowski, Franciszek; Golonka, Iwona; Jezierski, Adam

    2004-05-01

    The lignins separated from angiosperm and gymnosperm trees, peat and xylitic brown coal were investigated by quantitative EPR. Observed free radicals in lignins are sensitive to alkaline environment. Gaseous ammonia interacting with solid lignins in resonance cavity shifts quinone-hydroquinone equilibria towards formation of semiquinone anions. Complexation of copper(II) by lignins causes drastic decrease of the semiquinones in the matrices. Formation of lignin-Pb(II) complexes yielded radicals characterised by unusually low g-value (1.9999-2.0003). Monomeric structural units of the investigated lignins were recognised by pyrolysis with in situ methylation by tetramethylammonium hydroxide. Although for the natural lignins the mixture of normal semiquinone signals at g about 2.0034 and signals at g 1.9999 were observed, some monomeric components of lignins (e.g., caffeic acid, pyrogallol) gave pure lines at g=1.9999. The bacterial oxidative biodegradation of lignin monomeric components and their Pb(II) complexes resulted in increase of the radical signals.

  13. 2D IR Spectroscopy using Four-Wave Mixing, Pulse Shaping, and IR Upconversion: A Quantitative Comparison

    PubMed Central

    Rock, William; Li, Yun-Liang; Pagano, Philip; Cheatum, Christopher M.

    2013-01-01

    Recent technological advances have led to major changes in the apparatuses used to collect 2D IR spectra. Pulse shaping offers several advantages including rapid data collection, inherent phase stability, and phase cycling capabilities. Visible array detection via upconversion allows the use of visible detectors that are cheaper, faster, more sensitive, and less noisy than IR detectors. However, despite these advantages, many researchers are reluctant to implement these technologies. Here we present a quantitative study of the S/N of 2D IR spectra collected with a traditional four-wave mixing (FWM) apparatus, with a pulse shaping apparatus, and with visible detection via upconversion to address the question of whether or not weak chromophores at low concentrations are still accessible with such an apparatus. We find that the enhanced averaging capability of the pulse shaping apparatus enables the detection of small signals that would be challenging to measure even with the traditional FWM apparatus, and we demonstrate this ability on a sample of cyanylated dihydrofolate reductase (DHFR). PMID:23687988

  14. Use and qualification of primary and secondary standards employed in quantitative ¹H NMR spectroscopy of pharmaceuticals.

    PubMed

    Rundlöf, Torgny; McEwen, Ian; Johansson, Monika; Arvidsson, Torbjörn

    2014-05-01

    Standards are required in quantitative NMR (qNMR) to obtain accurate and precise results. In this study acetanilide was established and used as a primary standard. Six other chemicals were selected as secondary standards: 3,4,5-trichloropyridine, dimethylterephthalate, maleic acid, 3-sulfolene, 1,4-bis(trimethylsilyl)benzene, and 1,3,5-trimethoxybenzene. The secondary standards were quantified using the primary standard acetanilide. A protocol for qualification and periodic checks of these secondary standards was developed, and used for evaluation of the stability of the compounds. Periodic monitoring of purity was performed for several years. The purity was higher than 99% for all secondary standards. All standards maintained the initial purity during the time period of monitoring, with very small variations in purity (0.3-0.4%). The selected secondary standards were shown to be suitable qNMR standards and that periodic requalification of the standards by qNMR ensures reliable analytical results. These standards have been used in our laboratory for compliance testing of pharmaceutical active substances and approved medicinal products as well as for analysis of suspected illegal medicines. In total more than 1000 samples have been tested using both internal and external standardization and examples are given. PMID:24206940

  15. 2D IR spectroscopy using four-wave mixing, pulse shaping, and IR upconversion: a quantitative comparison.

    PubMed

    Rock, William; Li, Yun-Liang; Pagano, Philip; Cheatum, Christopher M

    2013-07-25

    Recent technological advances have led to major changes in the apparatuses used to collect 2D IR spectra. Pulse shaping offers several advantages including rapid data collection, inherent phase stability, and phase-cycling capabilities. Visible array detection via upconversion allows the use of visible detectors that are cheaper, faster, more sensitive, and less noisy than IR detectors. However, despite these advantages, many researchers are reluctant to implement these technologies. Here we present a quantitative study of the S/N of 2D IR spectra collected with a traditional four-wave mixing (FWM) apparatus, with a pulse shaping apparatus, and with visible detection via upconversion to address the question of whether weak chromophores at low concentrations are still accessible with such an apparatus. We find that the enhanced averaging capability of the pulse shaping apparatus enables the detection of small signals that would be challenging to measure even with the traditional FWM apparatus, and we demonstrate this ability on a sample of cyanylated dihydrofolate reductase. PMID:23687988

  16. Ultrasonic nebulization-sample introduction system for quantitative analysis of liquid samples by laser-induced breakdown spectroscopy

    NASA Astrophysics Data System (ADS)

    Aras, Nadir; Yeşiller, Semira Ünal; Ateş, Dilek Arıca; Yalçın, Şerife

    2012-08-01

    In this study, design and optimization studies of a sample introduction system based on ultrasonic nebulization of metal salts in aqueous environment for laser-induced breakdown spectroscopic detection were presented. The system consisted of an ultrasonic nebulizer connected to a tandem heater-condenser-membrane dryer unit that produces sub-micron size aerosols. Results indicate improvements in detection limits for some elements with the use of membrane dryer. Optimization studies were performed by systematical investigation of LIBS emission signal with respect to laser energy, carrier gas flow rate and detector timing parameters. Under optimized conditions, calibration graphs for Na, K, Mg, Ca, Cu, Al, Cr, Cd, Pb and Zn were constructed and detection limits were calculated. The applicability of the ultrasonic nebulization-LIBS system was tested on real water samples. This system establishes LIBS as an effective analytical tool for both qualitative and quantitative determination of metal aerosols in aqueous environments. This technique is sufficiently rapid to provide real-time monitoring of toxic metals.

  17. Early metabolic development of posteromedial cortex and thalamus in humans analyzed via in vivo quantitative magnetic resonance spectroscopy.

    PubMed

    Degnan, Andrew J; Ceschin, Rafael; Lee, Vince; Schmithorst, Vincent J; Blml, Stefan; Panigrahy, Ashok

    2014-11-01

    The posteromedial cortex (PMC) including the posterior cingulate, retrosplenial cortex, and medial parietal cortex/precuneus is an epicenter of cortical interactions in a wide spectrum of neural activity. Anatomic connections between PMC and thalamic components have been established in animal studies, but similar studies do not exist for the fetal and neonatal period. Magnetic resonance spectroscopy (MRS) allows for noninvasive measurement of metabolites in early development. Using single-voxel 3-T MRS, healthy term neonates (n?=?31, mean postconception age 41.5 weeks??3.8 weeks) were compared with control children (n?=?23, mean age 9.4 years??5.1 years) and young adults (n?=?10, mean age 24.1 years??2.6 years). LCModel-based calculations compared metabolites within medial parietal gray matter (colocalizing to the PMC), posterior thalamus, and parietal white matter voxels. Common metabolic changes existed for neuronal-axonal maturation and structural markers in the PMC, thalamus, and parietal white matter with increasing NAA and glutamate and decreasing myoinositol and choline with age. Key differences in creatine and glucose metabolism were noted in the PMC, in contrast to the thalamic and parietal white matter locations, suggesting a unique role of energy metabolism. Significant parallel metabolite developmental changes of multiple other metabolites including aspartate, glutamine, and glutathione with age were present between PMC and parietal white matter but not between PMC and thalamus. These findings offer insight into the metabolic architecture of the interface between structural and functional topology of brain networks. Further investigation unifying metabolic changes with functional and anatomic pathways may further enhance the understanding of the PMC in posterior default mode network development. PMID:24888973

  18. Investigation of noise-induced instabilities in quantitative biological spectroscopy and its implications for noninvasive glucose monitoring.

    PubMed

    Barman, Ishan; Dingari, Narahara Chari; Singh, Gajendra Pratap; Soares, Jaqueline S; Dasari, Ramachandra R; Smulko, Janusz M

    2012-10-01

    Over the past decade, optical spectroscopy has been employed in combination with multivariate chemometric models to investigate a wide variety of diseases and pathological conditions, primarily due to its excellent chemical specificity and lack of sample preparation requirements. Despite promising results in several proof-of-concept studies, its translation to the clinical setting has often been hindered by inadequate accuracy of the conventional spectroscopic models. To address this issue and the possibility of curved (nonlinear) effects in the relationship between the concentrations of the analyte of interest and the mixture spectra (due to fluctuations in sample and environmental conditions), support vector machine-based least-squares nonlinear regression (LS-SVR) has been recently proposed. In this paper, we investigate the robustness of this methodology to noise-induced instabilities and present an analytical formula for estimating modeling precision as a function of measurement noise and model parameters. This formalism can be readily used to evaluate uncertainty in information extracted from spectroscopic measurements, particularly important for rapid-acquisition biomedical applications. Subsequently, using field data (Raman spectra) acquired from a glucose clamping study on an animal model subject, we perform the first systematic investigation of the relative effect of additive interference components (namely, noise in prediction spectra, calibration spectra, and calibration concentrations) on the prediction error of nonlinear spectroscopic models. Our results show that the LS-SVR method gives more accurate results and is substantially more robust to additive noise when compared with conventional regression methods such as partial least-squares regression (PLS), when careful selection of the LS-SVR model parameters are performed. We anticipate that these results will be useful for uncertainty estimation in similar biomedical applications where the precision of measurements and its response to noise in the data set is as important, if not more so, than the generic accuracy level. PMID:22950485

  19. Quantitative X-ray photoelectron spectroscopy-based depth profiling of bioleached arsenopyrite surface by Acidithiobacillus ferrooxidans

    NASA Astrophysics Data System (ADS)

    Zhu, Tingting; Lu, Xiancai; Liu, Huan; Li, Juan; Zhu, Xiangyu; Lu, Jianjun; Wang, Rucheng

    2014-02-01

    In supergene environments, microbial activities significantly enhance sulfide oxidation and result in the release of heavy metals, causing serious contamination of soils and waters. As the most commonly encountered arsenic mineral in nature, arsenopyrite (FeAsS) accounts for arsenic contaminants in various environments. In order to investigate the geochemical behavior of arsenic during microbial oxidation of arsenopyrite, (2 3 0) surfaces of arsenopyrite slices were characterized after acidic (pH 2.00) and oxidative decomposition with or without an acidophilic microorganism Acidithiobacillus ferrooxidans. The morphology as well as chemical and elemental depth profiles of the oxidized arsenopyrite surface were investigated by scanning electron microscopy and X-ray photoelectron spectroscopy. With the mediation of bacteria, cell-shaped and acicular pits were observed on the reacted arsenopyrite surface, and the concentration of released arsenic species in solution was 50 times as high as that of the abiotic reaction after 10 days reaction. Fine-scale XPS depth profiles of the reacted arsenopyrite surfaces after both microbial and abiotic oxidation provided insights into the changes in chemical states of the elements in arsenopyrite surface layers. Within the 450 nm surface layer of abiotically oxidized arsenopyrite, Fe(III)-oxides appeared and gradually increased towards the surface, and detectable sulfite and monovalent arsenic appeared above 50 nm. In comparison, higher contents of ferric sulfate, sulfite, and arsenite were found in the surface layer of approximately 3 μm of the microbially oxidized arsenopyrite. Intermediates, such as Fe(III)-AsS and S0, were detectable in the presence of bacteria. Changes of oxidative species derived from XPS depth profiles show the oxidation sequence is Fe > As = S in abiotic oxidation, and Fe > S > As in microbial oxidation. Based on these results, a possible reaction path of microbial oxidation was proposed in a concept model.

  20. Rapid and quantitative detection of the microbial spoilage in milk using Fourier transform infrared spectroscopy and chemometrics.

    PubMed

    Nicolaou, Nicoletta; Goodacre, Royston

    2008-10-01

    Microbiological safety plays a very significant part in the quality control of milk and dairy products worldwide. Current methods used in the detection and enumeration of spoilage bacteria in pasteurized milk in the dairy industry, although accurate and sensitive, are time-consuming. FT-IR spectroscopy is a metabolic fingerprinting technique that can potentially be used to deliver results with the same accuracy and sensitivity, within minutes after minimal sample preparation. We tested this hypothesis using attenuated total reflectance (ATR), and high throughput (HT) FT-IR techniques. Three main types of pasteurized milk - whole, semi-skimmed and skimmed - were used and milk was allowed to spoil naturally by incubation at 15 degrees C. Samples for FT-IR were obtained at frequent, fixed time intervals and pH and total viable counts were also recorded. Multivariate statistical methods, including principal components-discriminant function analysis and partial least squares regression (PLSR), were then used to investigate the relationship between metabolic fingerprints and the total viable counts. FT-IR ATR data for all milks showed reasonable results for bacterial loads above 10(5) cfu ml(-1). By contrast, FT-IR HT provided more accurate results for lower viable bacterial counts down to 10(3) cfu ml(-1) for whole milk and, 4 x 10(2) cfu ml(-1) for semi-skimmed and skimmed milk. Using FT-IR with PLSR we were able to acquire a metabolic fingerprint rapidly and quantify the microbial load of milk samples accurately, with very little sample preparation. We believe that metabolic fingerprinting using FT-IR has very good potential for future use in the dairy industry as a rapid method of detection and enumeration. PMID:18810291

  1. QUANTITATIVE SPECTROSCOPY OF BLUE SUPERGIANT STARS IN THE DISK OF M81: METALLICITY, METALLICITY GRADIENT, AND DISTANCE

    SciTech Connect

    Kudritzki, Rolf-Peter; Urbaneja, Miguel A.; Gazak, Zachary; Bresolin, Fabio; Przybilla, Norbert; Gieren, Wolfgang; Pietrzynski, Grzegorz E-mail: urbaneja@ifa.hawaii.edu E-mail: bresolin@ifa.hawaii.edu E-mail: wgieren@astro-udec.cl

    2012-03-01

    The quantitative spectral analysis of low-resolution ({approx}5 A) Keck LRIS spectra of blue supergiants in the disk of the giant spiral galaxy M81 is used to determine stellar effective temperatures, gravities, metallicities, luminosities, interstellar reddening, and a new distance using the flux-weighted gravity-luminosity relationship. Substantial reddening and extinction are found with E(B - V) ranging between 0.13 and 0.38 mag and an average value of 0.26 mag. The distance modulus obtained after individual reddening corrections is 27.7 {+-} 0.1 mag. The result is discussed with regard to recently measured tip of the red giant branch and Cepheid distances. The metallicities (based on elements such as iron, titanium, magnesium) are supersolar ( Almost-Equal-To 0.2 dex) in the inner disk (R {approx}< 5 kpc) and slightly subsolar ( Almost-Equal-To - 0.05 dex) in the outer disk (R {approx}> 10 kpc) with a shallow metallicity gradient of 0.034 dex kpc{sup -1}. The comparison with published oxygen abundances of planetary nebulae and metallicities determined through fits of Hubble Space Telescope color-magnitude diagrams indicates a late metal enrichment and a flattening of the abundance gradient over the last 5 Gyr. This might be the result of gas infall from metal-rich satellite galaxies. Combining these M81 metallicities with published blue supergiant abundance studies in the Local Group and the Sculptor Group, a galaxy mass-metallicity relationship based solely on stellar spectroscopic studies is presented and compared with recent studies of Sloan Digital Sky Survey star-forming galaxies.

  2. Microscopic emission and reflectance thermal infrared spectroscopy: instrumentation for quantitative in situ mineralogy of complex planetary surfaces.

    PubMed

    Edwards, C S; Christensen, P R

    2013-04-10

    The diversity of investigations of planetary surfaces, especially Mars, using in situ instrumentation over the last decade is unprecedented in the exploration history of our solar system. The style of instrumentation that landed spacecraft can support is dependent on several parameters, including mass, power consumption, instrument complexity, cost, and desired measurement type (e.g., chemistry, mineralogy, petrology, morphology, etc.), all of which must be evaluated when deciding an appropriate spacecraft payload. We present a laboratory technique for a microscopic emission and reflectance spectrometer for the analysis of martian analog materials as a strong candidate for the next generation of in situ instruments designed to definitively assess sample mineralogy and petrology while preserving geologic context. We discuss the instrument capabilities, signal and noise, and overall system performance. We evaluate the ability of this instrument to quantitatively determine sample mineralogy, including bulk mineral abundances. This capability is greatly enhanced. Whereas the number of mineral components observed from existing emission spectrometers is high (often >5 to 10 depending on the number of accessory and alteration phases present), the number of mineral components at any microscopic measurement spot is low (typically <2 to 3). Since this style of instrument is based on a long heritage of thermal infrared emission spectrometers sent to orbit (the thermal emission spectrometer), sent to planetary surfaces [the mini-thermal emission spectrometers (mini-TES)], and evaluated in laboratory environments (e.g., the Arizona State University emission spectrometer laboratory), direct comparisons to existing data are uniquely possible with this style of instrument. The ability to obtain bulk mineralogy and atmospheric data, much in the same manner as the mini-TESs, is of significant additional value and maintains the long history of atmospheric monitoring for Mars. Miniaturization of this instrument has also been demonstrated, as the same microscope objective has been mounted to a flight-spare mini-TES. Further miniaturization of this instrument is straightforward with modern electronics, and the development of this instrument as an arm-mounted device is the end goal. PMID:23670748

  3. Fluorescence correlation spectroscopy analysis for accurate determination of proportion of doubly labeled DNA in fluorescent DNA pool for quantitative biochemical assays.

    PubMed

    Hou, Sen; Sun, Lili; Wieczorek, Stefan A; Kalwarczyk, Tomasz; Kaminski, Tomasz S; Holyst, Robert

    2014-01-15

    Fluorescent double-stranded DNA (dsDNA) molecules labeled at both ends are commonly produced by annealing of complementary single-stranded DNA (ssDNA) molecules, labeled with fluorescent dyes at the same (3' or 5') end. Because the labeling efficiency of ssDNA is smaller than 100%, the resulting dsDNA have two, one or are without a dye. Existing methods are insufficient to measure the percentage of the doubly-labeled dsDNA component in the fluorescent DNA sample and it is even difficult to distinguish the doubly-labeled DNA component from the singly-labeled component. Accurate measurement of the percentage of such doubly labeled dsDNA component is a critical prerequisite for quantitative biochemical measurements, which has puzzled scientists for decades. We established a fluorescence correlation spectroscopy (FCS) system to measure the percentage of doubly labeled dsDNA (PDL) in the total fluorescent dsDNA pool. The method is based on comparative analysis of the given sample and a reference dsDNA sample prepared by adding certain amount of unlabeled ssDNA into the original ssDNA solution. From FCS autocorrelation functions, we obtain the number of fluorescent dsDNA molecules in the focal volume of the confocal microscope and PDL. We also calculate the labeling efficiency of ssDNA. The method requires minimal amount of material. The samples have the concentration of DNA in the nano-molar/L range and the volume of tens of microliters. We verify our method by using restriction enzyme Hind III to cleave the fluorescent dsDNA. The kinetics of the reaction depends strongly on PDL, a critical parameter for quantitative biochemical measurements. PMID:23920090

  4. Direct Analysis of Free and Sulfite-Bound Carbonyl Compounds in Wine by Two-Dimensional Quantitative Proton and Carbon Nuclear Magnetic Resonance Spectroscopy.

    PubMed

    Nikolantonaki, Maria; Magiatis, Prokopios; Waterhouse, Andrew L

    2015-11-01

    Recent developments that have accelerated 2D NMR methods and improved quantitation have made these methods accessible analytical procedures, and the large signal dispersion allows for the analysis of complex samples. Few natural samples are as complex as wine, so the application to challenges in wine analysis look promising. The analysis of carbonyl compounds in wine, key oxidation products, is complicated by a multitude of kinetically reversible adducts, such as acetals and sulfonates, so that sample preparation steps can generate complex interferences. These challenges could be overcome if the compounds could be quantified in situ. Here, two-dimensional ((1)H-(1)H) homonuclear and heteronuclear ((13)C-(1)H) single quantum correlations (correlation spectroscopy, COSY, and heteronuclear single quantum coherence, HSQC) nuclear magnetic resonance spectra of undiluted wine samples were observed at natural abundance. These techniques achieve simultaneous direct identification and quantitation of acetaldehyde, pyruvic acid, acetoin, methylglyoxal, and ?-ketoglutaric acid in wine with only a small addition of D2O. It was also possible to observe and sometimes quantify the sulfite, hydrate, and acetal forms of the carbonyl compounds. The accuracy of the method was tested in wine samples by spiking with a mixture of all analytes at different concentrations. The method was applied to 15 wine samples of various vintages and grape varieties. The application of this method could provide a powerful tool to better understand the development, evolution, and perception of wine oxidation and insight into the impact of these sulfite bound carbonyls on antimicrobial and antioxidant action by SO2. PMID:26348554

  5. A meta-classifier for detecting prostate cancer by quantitative integration of in vivo magnetic resonance spectroscopy and magnetic resonance imaging

    NASA Astrophysics Data System (ADS)

    Viswanath, Satish; Tiwari, Pallavi; Rosen, Mark; Madabhushi, Anant

    2008-03-01

    Recently, in vivo Magnetic Resonance Imaging (MRI) and Magnetic Resonance Spectroscopy (MRS) have emerged as promising new modalities to aid in prostate cancer (CaP) detection. MRI provides anatomic and structural information of the prostate while MRS provides functional data pertaining to biochemical concentrations of metabolites such as creatine, choline and citrate. We have previously presented a hierarchical clustering scheme for CaP detection on in vivo prostate MRS and have recently developed a computer-aided method for CaP detection on in vivo prostate MRI. In this paper we present a novel scheme to develop a meta-classifier to detect CaP in vivo via quantitative integration of multimodal prostate MRS and MRI by use of non-linear dimensionality reduction (NLDR) methods including spectral clustering and locally linear embedding (LLE). Quantitative integration of multimodal image data (MRI and PET) involves the concatenation of image intensities following image registration. However multimodal data integration is non-trivial when the individual modalities include spectral and image intensity data. We propose a data combination solution wherein we project the feature spaces (image intensities and spectral data) associated with each of the modalities into a lower dimensional embedding space via NLDR. NLDR methods preserve the relationships between the objects in the original high dimensional space when projecting them into the reduced low dimensional space. Since the original spectral and image intensity data are divorced from their original physical meaning in the reduced dimensional space, data at the same spatial location can be integrated by concatenating the respective embedding vectors. Unsupervised consensus clustering is then used to partition objects into different classes in the combined MRS and MRI embedding space. Quantitative results of our multimodal computer-aided diagnosis scheme on 16 sets of patient data obtained from the ACRIN trial, for which corresponding histological ground truth for spatial extent of CaP is known, show a marginally higher sensitivity, specificity, and positive predictive value compared to corresponding CAD results with the individual modalities.

  6. Region-specific effects on brain metabolites of hypoxia and hyperoxia overlaid on cerebral ischemia in young and old rats: a quantitative proton magnetic resonance spectroscopy study

    PubMed Central

    2010-01-01

    Background Both hypoxia and hyperoxia, deregulating the oxidative balance, may play a role in the pathology of neurodegenerative disorders underlain by cerebral ischemia. In the present study, quantitative proton magnetic resonance spectroscopy was used to evaluate regional metabolic alterations, following a 24-hour hypoxic or hyperoxic exposure on the background of ischemic brain insult, in two contrasting age-groups of rats: young - 3 months old and aged - 24 months old. Methods Cerebral ischemia was induced by ligation of the right common carotid artery. Concentrations of eight metabolites (alanine, choline-containing compounds, total creatine, γ-aminobutyric acid, glutamate, lactate, myo-inositol and N-acetylaspartate) were quantified from extracts in three different brain regions (fronto-parietal and occipital cortices and the hippocampus) from both hemispheres. Results In the control normoxic condition, there were significant increases in lactate and myo-inositol concentrations in the hippocampus of the aged rats, compared with the respective values in the young ones. In the ischemia-hypoxia condition, the most prevalent changes in the brain metabolites were found in the hippocampal regions of both young and aged rats; but the effects were more evident in the aged animals. The ischemia-hyperoxia procedure caused less dedicated changes in the brain metabolites, which may reflect more limited tissue damage. Conclusions We conclude that the hippocampus turns out to be particularly susceptible to hypoxia overlaid on cerebral ischemia and that old age further increases this susceptibility. PMID:20178616

  7. Reduced cortical microvascular oxygenation in multiple sclerosis: a blinded, case-controlled study using a novel quantitative near-infrared spectroscopy method

    NASA Astrophysics Data System (ADS)

    Yang, Runze; Dunn, Jeff F.

    2015-11-01

    Hypoxia (low oxygen) is associated with many brain disorders as well as inflammation, but the lack of widely available technology has limited our ability to study hypoxia in human brain. Multiple sclerosis (MS) is a poorly understood neurological disease with a significant inflammatory component which may cause hypoxia. We hypothesized that if hypoxia were to occur, there should be reduced microvascular hemoglobin saturation (StO2). In this study, we aimed to determine if reduced StO2 can be detected in MS using frequency domain near-infrared spectroscopy (fdNIRS). We measured fdNIRS data in cortex and assessed disability of 3 clinical isolated syndrome (CIS), 72 MS patients and 12 controls. Control StO2 was 63.5 ± 3% (mean ± SD). In MS patients, 42% of StO2 values were more than 2 × SD lower than the control mean. There was a significant relationship between StO2 and clinical disability. A reduced microvascular StO2 is supportive (although not conclusive) that there may be hypoxic regions in MS brain. This is the first study showing how quantitative NIRS can be used to detect reduced StO2 in patients with MS, opening the door to understanding how microvascular oxygenation impacts neurological conditions.

  8. Vibrational states of tetrahedral molecular species in electric fields. A theoretical model for quantitative description of the latent symmetry effects in vibrational spectroscopy of matrix isolated tetrahedral species.

    PubMed

    Pejov, Ljupco; Ivanovski, Gjorgji; Petrusevski, Vladimir M

    2004-11-01

    A theoretical model that enables a quantitative description of latent symmetry effects in the case of matrix isolated tetrahedral species is developed. Several particular cases are considered, that are of special interest from vibrational spectroscopic viewpoint. It is shown that the observed appearances of the IR spectra of various XY4n- anions isomorphously isolated in solid matrices may be systematically explained in terms of the orientation of the effective local crystalline field vector. The model also principally enables calculation of the magnitude of the effective local homogeneous field vector as well as its direction with respect to the symmetry elements of the dopant species, and it can be successively corrected accounting for the field non-homogeneity. Also, a solid theoretical basis is for the first time presented for the significantly smaller site group splitting of the nu4 modes of dopant XY4n- species in comparison to the splitting of nu3 ones, which is often observed in the IR spectra. However, the presented approach has potentially a much wider applicability, as it in facts considers the vibrational states of tetrahedral molecular species in electric fields, which may be of a different origin, for example, electrodes in electrochemical systems, external fields in Stark-type spectroscopies, etc. PMID:15477164

  9. Analysis of liquid sodium purity by laser-induced breakdown spectroscopy. Modeling and correction of signal fluctuation prior to quantitation of trace elements

    NASA Astrophysics Data System (ADS)

    Maury, Ccile; Sirven, Jean-Baptiste; Tabarant, Michel; L'Hermite, Daniel; Courouau, Jean-Louis; Gallou, Catherine; Caron, Nadge; Moutiers, Gilles; Cabuil, Valrie

    2013-04-01

    Liquid sodium is used as coolant in sodium-cooled fast nuclear reactors. Among many parameters to monitor to ensure the safe operation of the reactor, the coolant chemical purity is a relevant indicator of several undesirable situations, like corrosion of structural materials or sodium contamination, which may release different elements in the coolant. Several techniques have already been implemented to measure the sodium purity, but their response time is long and not suited for continuous monitoring. Therefore, as a complement to them, laser-induced breakdown spectroscopy (LIBS) is considered as a promising technique for real-time analysis of the coolant purity. In this paper we report on the first LIBS quantitative measurements performed in liquid sodium at 150 C. Calibration curves were traced for lead and indium using the standard addition method. Important intensity drifts and fluctuations were observed, mostly due to pressure variations in the sodium oven. Background subtraction and/or normalization was used to compensate for those intensity fluctuations. To describe the effect of these corrections on the analytical signal noise, a simple model was proposed and its results were found to satisfactorily fit the experimental data. Using this approach, the best detection limits were obtained for the background-subtracted and normalized data, and were found to be 6 ppm for lead and 5 ppm for indium.

  10. Quantitative characterization of optical and physiological parameters in normal breasts using time-resolved spectroscopy: in vivo results of 19 Singapore women

    NASA Astrophysics Data System (ADS)

    Mo, Weirong; Chan, Tryphena S. S.; Chen, Ling; Chen, Nanguang

    2009-11-01

    We report the quantitative measurements of optical and physiological parameters of normal breasts from 19 Singapore women by using time-resolved diffuse optical spectroscopy. Intrinsic absorption coefficient (?a) and reduced scattering coefficients (?s') of breasts were calculated from the time-resolved photon migration data. Physiology of breasts was characterized using the concentrations of oxyhemoglobin, deoxyhemoglobin, total hemoglobin (THC), and oxygenation saturation. On average, the experiment results showed that the ?a of young women (below 40 years old) was 36 to 38% greater than that of older women (above 40 years old) and that parameter THC was approximately 42% greater. Results also showed that the THC of premenopausal women was 24.3 ?Mol/L, which was approximately 69% larger than that of postmenopausal women at 14.1 ?Mol/L. Meanwhile, the ?a of premenopausal women was approximately 60% larger than that of postmenopausal women. Correlation analysis further showed that the optical and physiological parameters of breasts were strongly influenced by changes in the women's age, menopausal states, and body mass index. These in vivo experiment results will contribute to the breast tissue diagnosis between healthy and diseased breast tissues.

  11. Reduced cortical microvascular oxygenation in multiple sclerosis: a blinded, case-controlled study using a novel quantitative near-infrared spectroscopy method

    PubMed Central

    Yang, Runze; Dunn, Jeff F.

    2015-01-01

    Hypoxia (low oxygen) is associated with many brain disorders as well as inflammation, but the lack of widely available technology has limited our ability to study hypoxia in human brain. Multiple sclerosis (MS) is a poorly understood neurological disease with a significant inflammatory component which may cause hypoxia. We hypothesized that if hypoxia were to occur, there should be reduced microvascular hemoglobin saturation (StO2). In this study, we aimed to determine if reduced StO2 can be detected in MS using frequency domain near-infrared spectroscopy (fdNIRS). We measured fdNIRS data in cortex and assessed disability of 3 clinical isolated syndrome (CIS), 72 MS patients and 12 controls. Control StO2 was 63.5 ± 3% (mean ± SD). In MS patients, 42% of StO2 values were more than 2 × SD lower than the control mean. There was a significant relationship between StO2 and clinical disability. A reduced microvascular StO2 is supportive (although not conclusive) that there may be hypoxic regions in MS brain. This is the first study showing how quantitative NIRS can be used to detect reduced StO2 in patients with MS, opening the door to understanding how microvascular oxygenation impacts neurological conditions. PMID:26563581

  12. Time-Resolved Quantitative Measurement of OH HO2 and CH2O in Fuel Oxidation Reactions by High Resolution IR Absorption Spectroscopy.

    SciTech Connect

    Huang, Haifeng; Rotavera, Brandon; Taatjes, Craig A.

    2014-08-01

    Combined with a Herriott-type multi-pass slow flow reactor, high-resolution differential direct absorption spectroscopy has been used to probe, in situ and quantitatively, hydroxyl (OH), hydroperoxy (HO 2 ) and formaldehyde (CH 2 O) molecules in fuel oxidation reactions in the reactor, with a time resolution of about 1 micro-second. While OH and CH 2 O are probed in the mid-infrared (MIR) region near 2870nm and 3574nm respectively, HO 2 can be probed in both regions: near-infrared (NIR) at 1509nm and MIR at 2870nm. Typical sensitivities are on the order of 10 10 - 10 11 molecule cm -3 for OH at 2870nm, 10 11 molecule cm -3 for HO 2 at 1509nm, and 10 11 molecule cm -3 for CH 2 O at 3574nm. Measurements of multiple important intermediates (OH and HO 2 ) and product (CH 2 O) facilitate to understand and further validate chemical mechanisms of fuel oxidation chemistry.

  13. Quantitative analyses of oxidation states for cubic SrMnO3 and orthorhombic SrMnO2.5 with electron energy loss spectroscopy

    PubMed Central

    Kobayashi, S.; Tokuda, Y.; Mizoguchi, T.; Shibata, N.; Sato, Y.; Ikuhara, Y.; Yamamoto, T.

    2010-01-01

    The oxidation state of Mn in cubic SrMnO3 and orthorhombic SrMnO2.5 was investigated by electron energy loss (EEL) spectroscopy. Change in the oxidation state of Mn produced some spectral changes in the O-K edge as well as in the Mn-L2,3 edge EEL spectra. This study demonstrated that the oxidation state of Mn and the amount of oxygen vacancies in cubic SrMnO3 and orthorhombic SrMnO2.5 could be quantified by analyzing the features of the O-K edge spectrum and the Mn L3?L2 ratio in the Mn-L2,3 edge spectrum. Our quantitative analysis showed that the spectral changes in the Mn-L2,3 edge were mainly caused by the oxidation state of Mn, whereas those in the O-K edge could be sensitive to both the oxidation state of Mn and to lattice distortions. PMID:21245943

  14. Evaluation of Early Osteochondral Defect Repair in a Rabbit Model Utilizing Fourier TransformInfrared Imaging Spectroscopy, Magnetic Resonance Imaging, and Quantitative T2 Mapping

    PubMed Central

    Kim, Minwook; Foo, Li F.; Uggen, Christopher; Lyman, Steven; Ryaby, James T.; Moynihan, Daniel P.; Grande, Daniel Anthony; Potter, Hollis G.

    2010-01-01

    Context Evaluation of the morphology and matrix composition of repair cartilage is a critical step toward understanding the natural history of cartilage repair and efficacy of potential therapeutics. In the current study, short-term articular cartilage repair (3 and 6 weeks) was evaluated in a rabbit osteochondral defect model treated with thrombin peptide (TP-508) using magnetic resonance imaging (MRI), quantitative T2 mapping, and Fourier transforminfrared imaging spectroscopy (FT-IRIS). Methods Three-mm-diameter osteochondral defects were made in the rabbit trochlear groove and filled with either TP-508 plus poly-lactoglycolidic acid microspheres or poly-lactoglycolidic acid microspheres alone (placebo). Repair tissue and adjacent normal cartilage were evaluated at 3 and 6 weeks postdefect creation. Intact knees were evaluated by magnetic resonance imaging for repair morphology, and with quantitative T2 mapping to assess collagen orientation. Histological sections were evaluated by FT-IRIS for parameters that reflect collagen quantity and quality, as well as proteoglycan (PG) content. Results and Conclusion There was no significant difference in volume of repair tissue at either time point. At 6 weeks, placebo repair tissue demonstrated longer T2 values (p?

  15. Quantitative compositional analysis of sedimentary materials using thermal emission spectroscopy: 2. Application to compacted fine-grained mineral mixtures and assessment of applicability of partial least squares methods

    NASA Astrophysics Data System (ADS)

    Pan, C.; Rogers, A. D.; Thorpe, M. T.

    2015-11-01

    Fine-grained sedimentary deposits on planetary surfaces require quantitative assessment of mineral abundances in order to better understand the environments in which they formed. One way that planetary surface mineralogy is commonly assessed is through thermal emission (~6-50 m) spectroscopy. To that end, we characterized the TIR spectral properties of compacted, very fine-grained mineral mixtures of oligoclase, augite, calcite, montmorillonite, and gypsum. Nonnegative linear least squares minimization (NNLS) is used to assess the linearity of spectral combination. A partial least squares (PLS) method is also applied to emission spectra of fine-grained synthetic mixtures and natural mudstones to assess its applicability to fine-grained rocks. The NNLS modeled abundances for all five minerals investigated are within 10% of the known abundances for 39% of the mixtures, showing the relationships between known and modeled abundance follow nonlinear curves. The poor performance of NNLS is due to photon transmission through small grains over portions of the wavelength range and multiple reflections in the volume. The PLS method was able to accurately recover the known abundances (to within 10%) for 78-90% of synthetic mixtures and for 85% of the mudstone samples chosen for this study. The excellent agreement between known and modeled abundances is likely due to high absorption coefficients over portions of the thermal infrared (TIR) spectral range, and thus, combinations are linear over portions of the range. PLS can be used to recover abundances from very fine-grained rocks from TIR measurements and could potentially be applied to landed or orbital TIR observations.

  16. 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 absolute or relative configuration, or it can be useful in conformational analyses (1). Experiments are being developed for undergraduates that involve the synthesis of chiral materials, or the resolution of chiral materials, including organic compounds, inorganic complexes and organometallic compounds. Both classical and chiral HPLC resolutions are being tested. Once prepared, these chiral materials are studied by various techniques including NMR, Raman, IR, UV-VIS, differential scanning calorimetry (DSC), and chiroptical techniques. Molecular mechanics calculations are included (using PCModel which is available from Serena Software, Bloomington, IN.) when appropriate. Examples include some traditional experiments; i.e., the preparation and resolution of the tris-ethylenediaminecobalt complexes as well as some not now found in typical undergraduate laboratory manuals. For example, the resolution of trans-1,2-diaminocyclohexane and subsequent conversion to the bis-Schiff base with para-dimethylamino-benzaldehyde. These Schiff bases have been studied by Nakanishi (2) using the exciton coupling method. AcknowledgmentThis work was supported partially under the award DUE-9351122 from the National Science Foundation Division of Undergraduate Education Instrumentation and Laboratory Improvement Program. Literature Cited Eliel, E.; Wilen, S. H. Stereochemistry of Organic Compounds; J. Wiley & Sons, Inc.: New York, 1994; Djerassi, C. Optical Rotary Dispersion; McGraw-Hill Book Company, Inc., New York, 1960.; Crabbe, P. Optical Rotary Dispersion and Circular Dichroism in Organic Chemistry; Holden-Day: San Francisco, 1965. Gargiulo, D.; Cai, G.; Ikemoto, N.; Bozhkova, N.; Odingo, J. Berova, N. Nakanishi, K. Angew. Chemie Int. Ed. Engl. 1993, 32, 888-891.

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

    PubMed

    Rubia-Pay, Carlos; de Miguel, Gustavo; Martn-Romero, Mara 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

  18. Spectroscopy study of silver nanoparticles fabrication using synthetic humic substances and their antimicrobial activity

    NASA Astrophysics Data System (ADS)

    Litvin, Valentina A.; Minaev, Boris F.

    2013-05-01

    In this present study, silver nanoparticles were synthesized using synthetic humic substances (HSs) as reducing and stabilizing agents. Preference of synthetic HSs over natural humic matter is determined by a standardization problem resolution of the product due to the strict control of conditions of the synthetic HSs formation. It allows to receive the silver nanoparticles with the standardized biologically-active protective shell that is very important for their use, mainly in medicine. The concentration of sodium hydroxide, synthetic HSs, silver nitrate and temperature employed in the synthesis process are optimized to attain better yield, controlled size and stability by means of UV-visible technique. In the optimal reaction conditions the concentrated silver colloids (55 mM) with 99.99% yield are obtained which were stable for more than 1 year under ambient conditions. The received silver nanoparticles are characterized by UV-visible spectroscopy, X-ray diffraction (XRD), FT-IR spectroscopy and transmission electron microscopy (TEM). The antimicrobial activity of silver nanoparticles against fungal and bacterial strains is also shown.

  19. Evolution of Instrumentation for UV-Visible Spectrophotometry. Part I.

    ERIC Educational Resources Information Center

    Altemose, Ines R.

    1986-01-01

    Traces the development of instruments used in spectrophotometry. Discusses how spectrophotometric measurements are made. Describes the color comparator, the filter photometer, and the spectrophotometer. Outlines the evolution of optical systems, including light sources, the monochromator, the photodetector, double-beam optics, and split-beam

  20. Honeywell's Compact, Wide-angle Uv-visible Imaging Sensor

    NASA Technical Reports Server (NTRS)

    Pledger, D.; Billing-Ross, J.

    1993-01-01

    Honeywell is currently developing the Earth Reference Attitude Determination System (ERADS). ERADS determines attitude by imaging the entire Earth's limb and a ring of the adjacent star field in the 2800-3000 A band of the ultraviolet. This is achieved through the use of a highly nonconventional optical system, an intensifier tube, and a mega-element CCD array. The optics image a 30 degree region in the center of the field, and an outer region typically from 128 to 148 degrees, which can be adjusted up to 180 degrees. Because of the design employed, the illumination at the outer edge of the field is only some 15 percent below that at the center, in contrast to the drastic rolloffs encountered in conventional wide-angle sensors. The outer diameter of the sensor is only 3 in; the volume and weight of the entire system, including processor, are 1000 cc and 6 kg, respectively.

  1. Evolution of Instrumentation for UV-Visible Spectrophotometry. Part I.

    ERIC Educational Resources Information Center

    Altemose, Ines R.

    1986-01-01

    Traces the development of instruments used in spectrophotometry. Discusses how spectrophotometric measurements are made. Describes the color comparator, the filter photometer, and the spectrophotometer. Outlines the evolution of optical systems, including light sources, the monochromator, the photodetector, double-beam optics, and split-beam…

  2. Lunar UV-visible-IR mapping interferometric spectrometer

    NASA Technical Reports Server (NTRS)

    Smith, W. Hayden; Haskin, L.; Korotev, R.; Arvidson, R.; Mckinnon, W.; Hapke, B.; Larson, S.; Lucey, P.

    1992-01-01

    Ultraviolet-visible-infrared mapping digital array scanned interferometers for lunar compositional surveys was developed. The research has defined a no-moving-parts, low-weight and low-power, high-throughput, and electronically adaptable digital array scanned interferometer that achieves measurement objectives encompassing and improving upon all the requirements defined by the LEXSWIG for lunar mineralogical investigation. In addition, LUMIS provides a new, important, ultraviolet spectral mapping, high-spatial-resolution line scan camera, and multispectral camera capabilities. An instrument configuration optimized for spectral mapping and imaging of the lunar surface and provide spectral results in support of the instrument design are described.

  3. Phthalocyanine identification in paintings by reflectance spectroscopy. A laboratory and in situ study

    NASA Astrophysics Data System (ADS)

    Poldi, G.; Caglio, S.

    2013-06-01

    The importance of identifying pigments using non invasive (n.i.) analyses has gained increasing importance in the field of spectroscopy applied to art conservation and art studies. Among the large set of pigments synthesized and marketed during 20th century, surely phthalocyanine blue and green pigments occupy an important role in the field of painting (including restoration) and printing, thanks to their characteristics like brightness and fastness. This research focused on the most used phthalocyanine blue (PB15:1 and PB15:3) and green pigments (PG7), and on the possibility to identify these organic compounds using a methodology like reflectance spectroscopy in the UV, visible and near IR range (UV-vis-NIR RS), performed easily through portable instruments. Laboratory tests and three examples carried out on real paintings are discussed.

  4. Use of near infrared correlation spectroscopy for quantitation of surface iron, absorbed water and stored electronic energy in a suite of Mars soil analog materials

    NASA Technical Reports Server (NTRS)

    Coyne, Lelia M.; Banin, Amos; Carle, Glenn; Orenberg, James; Scattergood, Thomas

    1989-01-01

    A number of questions concerning the surface mineralogy and the history of water on Mars remain unresolved using the Viking analyses and Earth-based telescopic data. Identification and quantitation of iron-bearing clays on Mars would elucidate these outstanding issues. Near infrared correlation analysis, a method typically applied to qualitative and quantitative analysis of individual constituents of multicomponent mixtures, is adapted here to selection of distinctive features of a small, highly homologous series of Fe/Ca-exchanged montmorillonites and several kalinites. Independently determined measures of surface iron, relative humidity and stored electronic energy were used as constituent data for linear regression of the constituent vs. reflectance data throughout the spectral region 0.68 to 2.5 micrometers. High correlations were found in appropriate regions for all three constituents, though that with stored energy is still considered tenuous. Quantitation was improved using 1st and 2nd derivative spectra. High resolution data over a broad spectral range would be required to quantitatively identify iron-bearing clays by remotely sensed reflectance.

  5. Quantitative genetics

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The majority of economically important traits targeted for cotton improvement are quantitatively inherited. In this chapter, the current state of cotton quantitative genetics is described and separated into four components. These components include: 1) traditional quantitative inheritance analysis, ...

  6. Quantitative 31P-NMR spectroscopy for the determination of fosfomycin and impurity A in pharmaceutical products of fosfomycin sodium or calcium.

    PubMed

    Jiang, Haipeng; Chen, Hong; Cai, Nian; Zou, Jing; Ju, Xiulian

    2015-06-01

    A quantitative 31P-NMR method for the determination of fosfomycin and impurity A in pharmaceutical products of fosfomycin sodium or calcium has been developed. In this method, coaxial inserts containing trimethyl phosphate are used as external standard. The method is convenient and robust, and gives both high accuracy and precision. It is shown that an accurate determination is possible using different probes and coaxial inserts. PMID:25855198

  7. Potential of far-ultraviolet absorption spectroscopy as a highly sensitive qualitative and quantitative analysis method for polymer films, part I: classification of commercial food wrap films.

    PubMed

    Sato, Harumi; Higashi, Noboru; Ikehata, Akifumi; Koide, Noriko; Ozaki, Yukihiro

    2007-07-01

    The aim of the present study is to propose a totally new technique for the utilization of far-ultraviolet (UV) spectroscopy in polymer thin film analysis. Far-UV spectra in the 120-300 nm region have been measured in situ for six kinds of commercial polymer wrap films by use of a novel type of far-UV spectrometer that does not need vacuum evaporation. These films can be straightforwardly classified into three groups, polyethylene (PE) films, polyvinyl chloride (PVC) films, and polyvinylidene chloride (PVDC) films, by using the raw spectra. The differences in the wavelength of the absorption band due to the sigma-sigma* transition of the C-C bond have been used for the classification of the six kinds of films. Using this method, it was easy to distinguish the three kinds of PE films and to separate the two kinds of PVDC films. Compared with other spectroscopic methods, the advantages of this technique include nondestructive analysis, easy spectral measurement, high sensitivity, and simple spectral analysis. The present study has demonstrated that far-UV spectroscopy is a very promising technique for polymer film analysis. PMID:17697474

  8. Quantitative Ultrasound for Staging of Hepatic Steatosis in Patients on Home Parenteral Nutrition Validated with Magnetic Resonance Spectroscopy: A Feasibility Study.

    PubMed

    Weijers, Gerrit; Wanten, Geert; Thijssen, Johan M; van der Graaf, Marinette; de Korte, Chris L

    2016-03-01

    Patients on home parenteral nutrition are at risk for developing liver dysfunction, which is due partly to the accumulation of lipids in the liver (steatosis) and may progress to end-stage liver disease with overt liver failure. Therefore, a timely diagnosis with easy access to repeated assessment of the degree of liver steatosis is of great importance. A pilot study was performed in 14 patients on long-term home parenteral nutrition using the computer-aided ultrasound method. Ultrasound radio frequency data were acquired using a phased array transducer and were converted into conventional B-mode images. All patients were subjected to proton magnetic resonance spectroscopy measurement of liver fat content for reference. Computer-aided ultrasound parameters similar to those in a previous validation study in cows revealed significant correlations with fat content measured by magnetic resonance spectroscopy. The most significant parameters were the residual attenuation coefficient (R = 0.95, p < 0.001) and the lateral speckle size (R = 0.77, p = 0.021). These findings indicate the potential usefulness of computer-aided ultrasound for staging of hepatic steatosis. PMID:26712418

  9. Near-infrared Raman spectroscopy to detect anti-Toxoplasma gondii antibody in blood sera of domestic cats: quantitative analysis based on partial least-squares multivariate statistics

    NASA Astrophysics Data System (ADS)

    Duarte, Janana; Pacheco, Marcos T. T.; Villaverde, Antonio Balbin; Machado, Rosangela Z.; Zngaro, Renato A.; Silveira, Landulfo

    2010-07-01

    Toxoplasmosis is an important zoonosis in public health because domestic cats are the main agents responsible for the transmission of this disease in Brazil. We investigate a method for diagnosing toxoplasmosis based on Raman spectroscopy. Dispersive near-infrared Raman spectra are used to quantify anti-Toxoplasma gondii (IgG) antibodies in blood sera from domestic cats. An 830-nm laser is used for sample excitation, and a dispersive spectrometer is used to detect the Raman scattering. A serological test is performed in all serum samples by the enzyme-linked immunosorbent assay (ELISA) for validation. Raman spectra are taken from 59 blood serum samples and a quantification model is implemented based on partial least squares (PLS) to quantify the sample's serology by Raman spectra compared to the results provided by the ELISA test. Based on the serological values provided by the Raman/PLS model, diagnostic parameters such as sensitivity, specificity, accuracy, positive prediction values, and negative prediction values are calculated to discriminate negative from positive samples, obtaining 100, 80, 90, 83.3, and 100%, respectively. Raman spectroscopy, associated with the PLS, is promising as a serological assay for toxoplasmosis, enabling fast and sensitive diagnosis.

  10. Quantitative modeling of viable cell density, cell size, intracellular conductivity, and membrane capacitance in batch and fed-batch CHO processes using dielectric spectroscopy.

    PubMed

    Opel, Cary F; Li, Jincai; Amanullah, Ashraf

    2010-01-01

    Dielectric spectroscopy was used to analyze typical batch and fed-batch CHO cell culture processes. Three methods of analysis (linear modeling, Cole-Cole modeling, and partial least squares regression), were used to correlate the spectroscopic data with routine biomass measurements [viable packed cell volume, viable cell concentration (VCC), cell size, and oxygen uptake rate (OUR)]. All three models predicted offline biomass measurements accurately during the growth phase of the cultures. However, during the stationary and decline phases of the cultures, the models decreased in accuracy to varying degrees. Offline cell radius measurements were unsuccessfully used to correct for the deviations from the linear model, indicating that physiological changes affecting permittivity were occurring. The beta-dispersion was analyzed using the Cole-Cole distribution parameters Deltaepsilon (magnitude of the permittivity drop), f(c) (critical frequency), and alpha (Cole-Cole parameter). Furthermore, the dielectric parameters static internal conductivity (sigma(i)) and membrane capacitance per area (C(m)) were calculated for the cultures. Finally, the relationship between permittivity, OUR, and VCC was examined, demonstrating how the definition of viability is critical when analyzing biomass online. The results indicate that the common assumptions of constant size and dielectric properties used in dielectric analysis are not always valid during later phases of cell culture processes. The findings also demonstrate that dielectric spectroscopy, while not a substitute for VCC, is a complementary measurement of viable biomass, providing useful auxiliary information about the physiological state of a culture. PMID:20730773

  11. Multi-wavelength spectroscopy of oriented erythrocytes

    NASA Astrophysics Data System (ADS)

    Serebrennikova, Yulia M.; Garcia-Rubio, Luis H.; Smith, Jennifer M.; Huffman, Debra E.

    2010-02-01

    Accurate characterization of the optical properties of erythrocytes is essential for the applications in optical biomedicine, in particular, for diagnosis of blood related diseases. The observed optical properties strongly depend on the erythrocyte's size, hemoglobin composition and orientation relative to the incident light. We explored the effect of orientation on the absorption and scattering properties of erythrocytes suspended in saline using UV-visible spectroscopy and theoretical predictive modeling based on anomalous diffraction approximation. We demonstrate that the orientation of erythrocytes in dilute saline suspensions is not random and produces consistent spectral pattern. Numerical analysis showed that the multi-wavelength absorption and scattering properties of erythrocytes in dilute suspensions can be accurately described with two orientation populations. These orientation populations with respect to the incident light are face-on incidence and edge-on incidence. The variances of the orientation angles for each population are less than 15 degrees and the relative proportions of the two populations strongly depend on the number density of the erythrocytes in suspensions. Further, the identified orientation populations exhibit different sensitivities to the changes in the compositional and morphological properties of erythrocytes. The anomalous diffraction model based on these orientation populations predicts the absorption and scattering properties of erythrocytes with accuracy greater than 99%. Establishment of the optical properties of normal erythrocytes allows for detection of the disease induced changes in the erythrocyte spectral signatures.

  12. Self-consistent absorption correction for quantitative energy- dispersive X-ray spectroscopy of InGaN layers in analytical transmission electron microscopy

    NASA Astrophysics Data System (ADS)

    Walther, T.; Wang, X.

    2015-10-01

    A new method of absorption correction for energy-dispersive X-ray spectroscopy in a transmission electron microscope is tested on InGaN samples. We simulate the effective k-factor for the In L line with respect to Ga L or Ga K and plot this as a function of the Ga K/L intensity ratio, which can be directly measured from experimental spectra. This basically performs an internal self-consistency check in the quantification using differently absorbed X-ray lines, which is in principle equivalent to an absorption correction as a function of specimen thickness but has the practical advantage that neither specimen thickness nor density or mass-thickness of the specimens need actually be measured.

  13. Transcriptomic and Metabolomic Differentiation of Breast Cancers: Progression and Therapy Response via Magnetic Resonance Spectroscopy and Quantitative Expression Profiling in the Choline pathway

    PubMed Central

    Morse, David L.; Carroll, Danielle; Day, Sam; Gray, Heather; Sadarangani, Pooja; Murthi, Shiva; Job, Constantin; Baggett, Brenda; Raghunand, Natarajan; Gillies, Robert J.

    2014-01-01

    Tumor choline metabolites have potential for use as diagnostic indicators of breast cancer progression and can be non-invasively monitored in vivo by magnetic resonance spectroscopy. Both a 31P MR visible phosphomonoester peak (~3.9 ppm) and a total choline metabolite peak (~3.2 ppm) detected by 1H MRS are elevated in human breast tumors. As determined by tumor extract studies, the principle diagnostic component of these peaks is phosphocholine (PCho), the biosynthetic precursor to the membrane phospholipid, phosphatidylcholine (PtdCho). In extracts of human breast cells, PCho and the PtdCho breakdown product, glycerophosphocholine, are incrementally increased in cell lines of increasing metastatic potential. The ability to resolve and quantify PCho in vivo would improve the precision of this putative diagnostic tool. Additionally, determining the biochemical mechanisms underlying these metabolic perturbations will improve the understanding of metastatic cancer and could suggest potential molecular targets for drug development. Reported herein is the in vivo resolution and quantification of PCho in a breast cancer xenograft model in SCID mice via image-guided 31P MR spectroscopy, localized to small voxels. Also reported is the quantification of cytosolic and lipid metabolites in breast cancer cells of increasing cancer progression, and the identification of metabolites that differ amongst cell lines by degree of cancer aggressiveness. These metabolic differences are correlated with differences in expression of genes of the choline metabolic pathway. Gene expression changes following taxane therapy are also correlated with previously reported changes in choline metabolites following the same therapy in the same tumor model. Biochemical models explaining the metabolic changes are discussed. PMID:19016452

  14. Quantitative Determination of Density of Ground State Atomic Oxygen from Both TALIF and Emission Spectroscopy in Hot Air Plasma Generated by Microwave Resonant Cavity

    NASA Astrophysics Data System (ADS)

    Marchal, F.; Yousfi, M.; Merbahi, N.; Wattieaux, G.; Piquemal, A.

    2016-03-01

    Two experimental techniques have been used to quantify the atomic oxygen density in the case of hot air plasma generated by a microwave (MW) resonant cavity. The latter operates at a frequency of 2.45 GHz inside a cell of gas conditioning at a pressure of 600 mbar, an injected air flow of 12 L/min and an input MW power of 1 kW. The first technique is based on the standard two photon absorption laser induced fluorescence (TALIF) using xenon for calibration but applied for the first time in the present post discharge hot air plasma column having a temperature of about 4500 K near the axis of the nozzle. The second diagnostic technique is an actinometry method based on optical emission spectroscopy (OES). In this case, we compared the spectra intensities of a specific atomic oxygen line (844 nm) and the closest wavelength xenon line (823 nm). The two lines need to be collected under absolutely the same spectroscopic parameters. The xenon emission is due to the addition of a small proportion of xenon (1% Xe) of this chemically inert gas inside the air while a further small quantity of H2 (2%) is also added in the mixture in order to collect OH(A-X) and NH(A-X) spectra without noise. The latter molecular spectra are required to estimate gas and excitation temperatures. Optical emission spectroscopy measurements, at for instance the position z=12 mm on the axis plasma column that leads to a gas measured temperature equal to 3500 K, an excitation temperature of about 9500 K and an atomic oxygen density 2.09×1017±0.2×1017 cm‑3. This is in very good agreement with the TALIF measurement, which is equal to 2.0×1017 cm‑3.

  15. Prostate Cancer Metastases Alter Bone Mineral and Matrix Composition Independent of Effects on Bone Architecture in Mice A Quantitative Study Using microCT and Raman Spectroscopy

    PubMed Central

    Bi, Xiaohong; Sterling, Julie A.; Merkel, Alyssa R.; Perrien, Daniel S.; Nyman, Jeffry; Mahadevan-Jansen, Anita

    2013-01-01

    Prostate cancer is the most common primary tumor and the second leading cause of cancer-related deaths in men in the United States. Prostate cancer bone metastases are characterized by abnormal bone remodeling processes and result in a variety of skeletal morbidities. Prevention of skeletal complications is a crucial element in prostate cancer management. This study investigated prostate cancer-induced alterations in the molecular composition and morphological structure of metastasis-bearing bones in a mouse model of prostate cancer using Raman spectroscopy and micro-computed tomography (microCT). LNCaP C4-2B prostate cancer cells were injected into the right tibiae of 5-week old male SCID mice. Upon sacrifice at 8 weeks post tumor inoculation, two out of the ten tumor-bearing tibiae showed only osteoblastic lesions in the radiographs, 4 osteolytic lesions only and 4 mixed with osteoblastic and osteolytic lesions.. Carbonate substitution was significantly increased while there was a marked reduction in the level of collagen mineralization, mineral crystallinity, and carbonate:matrix ratio in the cortex of the intact tumor-bearing tibiae compared to contralateral controls. MicroCT analysis revealed a significant reduction in bone volume/total volume, trabecular number and trabecular thickness, as well as significant increase in bone surface/volume ratio in tibiae with osteolytic lesions, suggesting active bone remodeling and bone loss. None of the changes in bone compositional properties were correlated with lesion area from radiographs or the changes in bone architecture from microCT. This study indicates that LNCaP C4-2B prostate cancer metastases alter bone tissue composition independent of changes in architecture, and altered bone quality may be an important contributor to fracture risk in these patients. Raman spectroscopy may provide a new avenue of investigation into interactions between tumor and bone microenvironment. PMID:23867219

  16. Fluorescence spectroscopy of kerosene vapour at high temperatures and pressures: potential for gas turbines measurements

    NASA Astrophysics Data System (ADS)

    Orain, M.; Baranger, P.; Ledier, C.; Apeloig, J.; Grisch, F.

    2014-09-01

    Laser-induced fluorescence spectroscopy of kerosene vapour was performed in a heated test cell operating between 450 and 900 K, at pressure from 0.1 to 3.0 MPa, for oxygen molar fraction between 0 and 21 %, with different laser excitation wavelengths (248, 266, 282 and 308 nm). Results show that, depending on the laser excitation scheme, kerosene fluorescence spectrum exhibits one or two fluorescence bands in the UV-visible range (attributed to aromatics naturally present in kerosene fuel). Fluorescence intensity of these bands decreases with increasing temperature, pressure and oxygen molar fraction. Different imaging strategies were derived from spectroscopic findings to simultaneously measure temperature and equivalence ratio fields in kerosene/air sprays, or flame structure and fuel spatial distribution in kerosene/air aeronautical combustors, by means of planar laser-induced fluorescence on kerosene vapour (K-PLIF).

  17. Origin of the Reversible Thermochromic Properties of Polydiacetylenes Revealed by Ultrafast Spectroscopy.

    PubMed

    Baek, Junwoo; Joung, Joonyoung F; Lee, Songyi; Rhee, Hanju; Kim, Myung Hwa; Park, Sungnam; Yoon, Juyoung

    2016-01-21

    Polydiacetylenes (PDAs) with thermochromic properties undergo colorimetric transitions when the external temperature is varied. This capability has the potential to enable these materials to be used as temperature sensors. These thermochromic properties of PDAs stem from their temperature-dependent optical properties. In this work, we studied the temperature-dependent optical properties of Bis-PDA-Ph, which exhibits reversible thermochromic properties, and PCDA-PDA, which exhibits irreversible thermochromic properties, by UV-visible absorption and femtosecond transient absorption spectroscopy. Our results indicate that the electronic relaxation of PDAs occurs via an intermediate state in cases where the material exhibits reversible thermochromic properties, whereas the excited PDAs relax directly back to the ground state when irreversible thermochromic properties are observed. The existence of this intermediate state in the electronic relaxation of PDAs thus plays an important role in determining their thermochromic properties. These results are very important for both understanding and strategically modulating the thermochromic properties of PDAs. PMID:26719954

  18. Development of Transmission Raman Spectroscopy towards the in line, high throughput and non-destructive quantitative analysis of pharmaceutical solid oral dose.

    PubMed

    Griffen, Julia A; Owen, Andrew W; Matousek, Pavel

    2015-01-01

    Transmission Raman spectroscopy (TRS) is a recently introduced analytical technique to pharmaceutical analysis permitting volumetric sampling by non-destructive means. Here we demonstrate experimentally, for the first time, the enhanced speed of quantification of pharmaceutical tablets by an order of magnitude compared with conventional TRS. This is achieved using an enhancing element, "photon diode", avoiding the loss of laser photons at laser coupling interface. The proof-of-concept experiments were performed on a complex mixture consisting of 5 components (3 APIs and 2 excipients) with nominal concentrations ranging between 0.4 and 89%. Acquisition times as short as 0.01 s were reached with satisfactory quantification accuracy for all the sample components. Results suggest that even faster sampling speeds would be achievable for components with stronger Raman scattering cross sections or with higher laser powers. This major improvement in speed of volumetric analysis enables high throughput deployment of TRS for in line quality control applications within the batch or continuous manufacturing process and facilitating non-destructive analysis of large fractions. PMID:25360447

  19. Quantitative assessment of brain tissue oxygenation in porcine models of cardiac arrest and cardiopulmonary resuscitation using hyperspectral near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Lotfabadi, Shahin S.; Toronov, Vladislav; Ramadeen, Andrew; Hu, Xudong; Kim, Siwook; Dorian, Paul; Hare, Gregory M. T.

    2014-03-01

    Near-infrared spectroscopy (NIRS) is a non-invasive tool to measure real-time tissue oxygenation in the brain. In an invasive animal experiment we were able to directly compare non-invasive NIRS measurements on the skull with invasive measurements directly on the brain dura matter. We used a broad-band, continuous-wave hyper-spectral approach to measure tissue oxygenation in the brain of pigs under the conditions of cardiac arrest, cardiopulmonary resuscitation (CPR), and defibrillation. An additional purpose of this research was to find a correlation between mortality due to cardiac arrest and inadequacy of the tissue perfusion during attempts at resuscitation. Using this technique we measured the changes in concentrations of oxy-hemoglobin [HbO2] and deoxy-hemoglobin [HHb] to quantify the tissue oxygenation in the brain. We also extracted cytochrome c oxidase changes Δ[Cyt-Ox] under the same conditions to determine increase or decrease in cerebral oxygen delivery. In this paper we proved that applying CPR, [HbO2] concentration and tissue oxygenation in the brain increase while [HHb] concentration decreases which was not possible using other measurement techniques. We also discovered a similar trend in changes of both [Cyt-Ox] concentration and tissue oxygen saturation (StO2). Both invasive and non-invasive measurements showed similar results.

  20. A quantitative analysis of protein secondary structure of photosystem II particles and light-harvesting complex of chloroplast thylakoid membranes by FT-IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Nahar, S.; Tajmir-Riahi, H. A.; Carpentier, R.

    1994-12-01

    We report the preliminary results of protein conformational analysis of photosystem II (PSII) particles and light-harvesting complex (LHC-II) of chloroplast thylakoid membranes isolated from fresh spinach in aqueous solution at neutral pH. FT-IR spectroscopy, with its self-deconvolution and second derivative resolution enhancement as well as curve-fitting procedures, was used in the amide I region (1700-1600 cm-1), to determine the amount of each conformation present in coexistence. Spectroscopic data have shown the domination of the ?-helix (1656 cm-1) to be a major conformational component in both PSII (64%) and LHC-II (48%) systems. The ?-sheet (1626-1640 cm-1), with 17% for PSII and 21% for LHC-II, and the turn structure (1670-1680 cm-1), with 23% for LHC-II and 13% for PSII, with ?-antiparallel (1689-1691 cm-1) 8% for LHC-II and 6% for PSII, were the minor conformations present in aqueous solution.

  1. Laser-induced breakdown spectroscopy technique for quantitative analysis of aqueous solution using matrix conversion based on plant fiber spunlaced nonwovens.

    PubMed

    Chen, Chenghan; Niu, Guanghui; Shi, Qi; Lin, Qingyu; Duan, Yixiang

    2015-10-01

    In the present work, laser-induced breakdown spectroscopy (LIBS) was applied to detect concentrations of chromium and nickel in aqueous solution in the form of matrix conversion using plant fiber spunlaced nonwovens as a solid-phase support, which can effectively avoid the inherent difficulties such as splashing, a quenching effect, and a shorter plasma lifetime during the liquid LIBS analysis. Drops of the sample solution were transferred to the plant fiber spunlaced nonwovens surface and uniformly diffused from the center to the whole area of the substrate. Owing to good hydrophilicity, the plant fiber spunlaced nonwovens can hold more of the liquid sample, and the surface of this material never wrinkles after being dried in a drying oven, which can effectively reduce the deviation during the LIBS analysis. In addition, the plant fiber spunlaced nonwovens used in the present work are relatively convenient and low cost. Also, the procedure of analysis was simple and fast, which are the unique features of LIBS technology. Therefore, this method has potential applications for practical and in situ analyses. To achieve sensitive elemental detection, the optimal delay time in this experiment was investigated. Under the optimized condition, the limits of detection for Cr and Ni are 0.7 and 5.7  μg·mL(-1), respectively. The results obtained in the present study show that the matrix conversion method is a feasible option for analyzing heavy metals in aqueous solutions by LIBS technology. PMID:26479603

  2. Non-Complexing Anions for Quantitative Speciation Studies Using Raman Spectroscopy in Fused Silica High-Pressure Optical Cells Under Hydrothermal Conditions.

    PubMed

    Applegarth, Lucas M S G A; Alcorn, Christopher; Bissonette, Katherine; Nol, John; Tremaine, Peter R

    2015-08-01

    This paper reports methods for obtaining time-dependent reduced isotropic Raman spectra of aqueous species in quartz capillary high-pressure optical cells under hydrothermal conditions, as a means of determining quantitative speciation in hydrothermal fluids. The methods have been used to determine relative Raman scattering coefficients and to examine the thermal decomposition kinetics of the non-complexing anions bisulfate (HSO4(-)), perchlorate (CIO4(-)), perrhenate (ReO4(-)), and trifluoromethanesulfonate, or "triflate" (CF3SO3(-)) in acidic and neutral solutions at temperatures up to 400C and 30 MPa. Arrhenius expressions for calculating the thermal decomposition rate constants are also reported. Thermal stabilities in the acidic solutions followed the order HSO4(-) (stable) > ReO4(-) > CIO4(-) > CF3SO3(-), with half-lives (t1/2) > 7 h at 300C. In neutral solutions, the order was HSO4(-) (stable) > CF3SO3(-) > ReO4(-) > CIO4(-), with t1/2 > 8 h at 350C. CF3SO3(-) was extremely stable in neutral solutions, with t1/2 > 11 h at 400C. PMID:26162934

  3. Electronic spectroscopy study and molecular docking simulation of the interaction of terthiophene with DNA

    NASA Astrophysics Data System (ADS)

    Lpez Navarrete, J. T.; Casado, J.; Ramrez, F. J.

    2007-05-01

    We have performed a study by electronic spectroscopy and molecular docking simulation of the interaction of terthiophene with DNA, modelled as short oligonucleotide sequences containing either the guanine-cytosine or the adenine-thymine motif. We demonstrated that the presence of TT gives rise to a non-vanished increase of the melting temperature of highly polymerized DNA. From this result, we investigated the interaction of TT with the 16-mer oligonucleotides ds(dC-dG) 8 and ds(dA-dT) 8 using UV-visible and fluorescence emission spectroscopy. UV-visible titrations suggested intercalation of TT into ds(dA-dT) 8 and possibility of both intercalation and groove binding in the case of ds(dC-dG) 8. The fluorescence spectra demonstrated that TT cannot remove ethidium from both oligonucleotides, while the analysis of the fluorescence emission of TT evidenced sequence selectivity. Thus, the obtained results in the case of ds(dA-dT) 8 were compatible with intercalation, while the results for ds(dG-dC) 8 suggested the existence of charge-transfer processes between the nucleic bases and the ligand. These processes are favoured by an intercalative binding, although interaction by the grooves is not discarded. In any case, our results suggested a different intercalation mode for these sequences, which was also supported by the docked structures. We built two modified 12-mer oligonucleotides having a hole suitable to host an aromatic planar system as TT. In the model obtained with ds(dA-dT) 6 the longest axis of TT was perpendicular to the direction of the hydrogen bonds between the strands. However, in the docked structure with ds(dG-dC) 6 the TT axis was parallel to the hydrogen bonds, which could favour the ?-? charge-transfer processes.

  4. Quantitative analysis of the near-wall mixture formation process in a passenger car direct-injection Diesel engine by using linear Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Taschek, Marco; Egermann, Jan; Schwarz, Sabrina; Leipertz, Alfred

    2005-11-01

    Optimum fuel preparation and mixture formation are core issues in the development of modern direct-injection (DI) Diesel engines, as these are crucial for defining the border conditions for the subsequent combustion and pollutant formation process. The local fuel/air ratio can be seen as one of the key parameters for this optimization process, as it allows the characterization and comparison of the mixture formation quality. For what is the first time to the best of our knowledge, linear Raman spectroscopy is used to detect the fuel/air ratio and its change along a line of a few millimeters directly and nonintrusively inside the combustion bowl of a DI Diesel engine. By a careful optimization of the measurement setup, the weak Raman signals could be separated successfully from disturbing interferences. A simultaneous measurement of the densities of air and fuel was possible along a line of about 10 mm length, allowing a time- and space-resolved measurement of the local fuel/air ratio. This could be performed in a nonreacting atmosphere as well as during fired operating conditions. The positioning of the measurement volume next to the interaction point of one of the spray jets with the wall of the combustion bowl allowed a near-wall analysis of the mixture formation process for a six-hole nozzle under varying injection and engine conditions. The results clearly show the influence of the nozzle geometry and preinjection on the mixing process. In contrast, modulation of the intake air temperature merely led to minor changes of the fuel concentration in the measurement volume.

  5. Change of choline compounds in sodium selenite-induced apoptosis of rats used as quantitative analysis by in vitro 9.4T MR spectroscopy

    PubMed Central

    Cao, Zhen; Wu, Lin-Ping; Li, Yun-Xia; Guo, Yu-Bo; Chen, Yao-Wen; Wu, Ren-Hua

    2008-01-01

    AIM: To study liver cell apoptosis caused by the toxicity of selenium and observe the alteration of choline compounds using in vitro 9.4T high resolution magnetic resonance spectroscopy. METHODS: Twenty male Wistar rats were randomly divided into two groups. The rats in the treatment group were intraperitoneally injected with sodium selenite and the control group with distilled water. All rats were sacrificed and the livers were dissected. 1H-MRS data were collected using in vitro 9.4T high resolution magnetic resonance spectrometer. Spectra were processed using XWINNMR and MestRe-c 4.3. HE and TUNEL staining was employed to detect and confirm the change of liver cells. RESULTS: Good 1H-MR spectra of perchloric acid extract from liver tissue of rats were obtained. The conventional metabolites were detected and assigned. Concentrations of different ingredient choline compounds in treatment group vs control group were as follows: total choline compounds, 5.08 0.97 mmol/L vs 3.81 1.16 mmol/L (P = 0.05); and free choline, 1.07 0.23 mmol/L vs 0.65 0.20 mmol/L (P = 0.00). However, there was no statistical significance between the two groups. The hepatic sinus and cellular structure of hepatic cells in treatment group were abnormal. Apoptosis of hepatic cells was confirmed by TUNEL assay. CONCLUSION: High dose selenium compounds can cause the rat liver lesion and induce cell apoptosis in vivo. High resolution 1H-MRS in vitro can detect diversified metabolism. The changing trend for different ingredient of choline compounds is not completely the same at early period of apoptosis. PMID:18609715

  6. Naked Eye DNA detection: Synthesis, characterization and DNA binding studies of a novel azo-guanidine

    NASA Astrophysics Data System (ADS)

    Jamil, Muhammad; Altaf, Ataf Ali; Badshah, Amin; Shafiqullah; Ahmad, Ibrar; Zubair, Muhammad; Kemal, Saqib; Ali, Muhammad Irshad

    2013-03-01

    A novel class of azo-guanidine compounds is introduced in this article. The novel compound 2-(2-hydroxyphenyl)-1-(phenylamino)-3-(phenylimino)guanidine (AG) was synthesized and well characterized by using different analytical instrumental techniques like elemental analysis, FTIR, 1H and 13C NMR, UV-Visible spectroscopy and cyclic voltammetry. The new compound was found interacting with DNA and shows clear color change in the solution. The AG-DNA complex was qualitatively and quantitatively characterized with UV-Visible spectroscopy and cyclic voltammetry. Electrostatic mode of interaction, clear color change and moderate binding constant (Kb = 104) indicate its potential use as DNA staining agent.

  7. Investigation of Fatty Acid Elongation and Desaturation Steps in Fusarium lateritium by Quantitative Two-dimensional Deuterium NMR Spectroscopy in Chiral Oriented MediaS?

    PubMed Central

    Baillif, Vincent; Robins, Richard J.; Le Feunteun, Steven; Lesot, Philippe; Billault, Isabelle

    2009-01-01

    The origin of hydrogen atoms during fatty acid biosynthesis in Fusarium lateritium has been quantified by isotope tracking close to natural abundance. Methyl linoleate was isolated from F. lateritium grown in natural abundance medium or in medium slightly enriched with labeled water, glucose, or acetate, and the 2H incorporation was determined by quantitative 2H-{1H} NMR in isotropic and chiral oriented solvents. Thus, the individual (2H/1H)i ratio at each pro-R and pro-S hydrogen position of the CH2 groups along the chain can be analyzed. These values allow the isotope redistribution coefficients (aij) that characterize the specific source of each hydrogen atom to be related to the nonexchangeable hydrogen atoms in glucose and to the medium water. In turn, these can be related to the stereoselectivity that operates during the introduction or removal of hydrogens along the fatty acid chain. First, at even CH2 the pro-S hydrogen comes only from water by protonation, whereas the pro-R hydrogen is introduced partly via acetate but principally from water. Second, the nonexchangeable hydrogens of glucose (positions H-6,6 and H-1) are shown to be introduced to the odd CH2 via the NAD(P)H pool used by both reductases involved in the elongation steps of the fatty acid chain. Third, it is proved that hydrogens removed at sites 9,10 and 12,13 during desaturation by ?9- and ?12-desaturases are pro-R, and that during these desaturation steps ?-secondary kinetic isotope effects occur at the 9 and 12 positions and not at the 10 and 13 positions. PMID:19213728

  8. Quantitative 31P NMR Spectroscopy and 1H MRI Measurements of Bone Mineral and Matrix Density Differentiate Metabolic Bone Diseases in Rat Models

    PubMed Central

    Cao, Haihui; Nazarian, Ara; Ackerman, Jerome L.; Snyder, Brian D.; Rosenberg, Andrew E.; Nazarian, Rosalynn M.; Hrovat, Mirko I.; Dai, Guangping; Mintzopoulos, Dionyssios; Wu, Yaotang

    2010-01-01

    In this study, bone mineral density (BMD) of normal (CON), ovariectomized (OVX) and partially nephrectomized (NFR) rats was measured by 31P NMR spectroscopy; bone matrix density was measured by 1H water- and fat-suppressed projection imaging (WASPI); and the extent of bone mineralization (EBM) was obtained by the ratio of BMD/bone matrix density. The capability of these MR methods to distinguish the bone composition of the CON, OVX and NFR groups was evaluated against chemical analysis (gravimetry). For cortical bone specimens, BMD of the CON and OVX groups was not significantly different; BMD of the NFR group was 22.1% (by 31P NMR) and 17.5% (by gravimetry) lower than CON. For trabecular bone specimens, BMD of the OVX group was 40.5% (by 31P NMR) and 24.6% (by gravimetry) lower than CON; BMD of the NFR group was 26.8% (by 31P NMR) and 21.5% (by gravimetry) lower than CON. No significant change of cortical bone matrix density between CON and OVX was observed by WASPI or gravimetry; NFR cortical bone matrix density was 10.3% (by WASPI) and 13.9% (by gravimetry) lower than CON. OVX trabecular bone matrix density was 38.0% (by WASPI) and 30.8% (by gravimetry) lower than CON, while no significant change in NFR trabecular bone matrix density was observed by either method. The EBMs of OVX cortical and trabecular specimens were slightly higher than CON but not significantly different from CON. Importantly, EBMs of NFR cortical and trabecular specimens were 12.4% and 26.3% lower than CON by 31P NMR/WASPI, respectively; and 4.0% and 11.9% lower by gravimetry. Histopathology showed evidence of osteoporosis in the OVX group and severe secondary hyperparathyroidism (renal osteodystrophy) in the NFR group. These results demonstrate that the combined 31P NMR/WASPI method is capable of discerning the difference in EBM between animals with osteoporosis and those with impaired bone mineralization. PMID:20188225

  9. Springtime Arctic ground-based spectroscopy of O3 and related trace gases at Eureka, Canada - Part 1: Evaluation of the analysis method and comparison with infrared measurements

    NASA Astrophysics Data System (ADS)

    Farahani, E.; Strong, K.; Mittermeier, R. L.; Fast, H.; van Roozendael, M.; Fayt, C.

    2009-02-01

    For the first time in spring 1999 the ground-based UV-visible zenith-sky measurements of stratospheric gases were performed at Environment Canada's Arctic Stratospheric Ozone Observatory (ASTRO) located at Eureka, Nunavut, Canada (80.05 N, 86.42 W, 610 m a.s.l.). The University of Toronto UV-visible ground-based spectrometer (UT-GBS) has been deployed for nine years afterwards at Eureka to measure ozone and NO2 total columns by using sunlight scattered from the zenith sky during spring, when the conditions leading to polar ozone depletion develop. During spring 2000, elevated OClO slant column densities were also measured for the first time. First dedicated analysis of UT-GBS measurements applying two independent differential optical absorption spectroscopy algorithms was performed on spectra recorded during spring 2000. The resulting ozone and NO2 total columns agreed to 4% and 5% or better, respectively. Also, first four years of UT-GBS results (1999-2003) were compared with those made by ozonesondes and by the Meteorogical Service of Canada Fourier transform infrared spectrometer (MSC FTS) at ASTRO, which has been operated by Canada's Department of Environment for measuring the total columns of several stratospheric gases. The comparison of UT-GBS and MSC FTS ozone total columns proved to be better than 5% for the periods when both instruments were viewing similar air masses.

  10. Quantitative analysis

    PubMed Central

    Nevin, John A.

    1984-01-01

    Quantitative analysis permits the isolation of invariant relations in the study of behavior. The parameters of these relations can serve as higher-order dependent variables in more extensive analyses. These points are illustrated by reference to quantitative descriptions of performance maintained by concurrent schedules, multiple schedules, and signal-detection procedures. Such quantitative descriptions of empirical data may be derived from mathematical theories, which in turn can lead to novel empirical analyses so long as their terms refer to behavioral and environmental events. Thus, quantitative analysis is an integral aspect of the experimental analysis of behavior. PMID:16812400

  11. The use of multi-element aerosol particles for determining temporal variations in temperature and electron density in laser-induced plasmas in support of quantitative laser-induced breakdown spectroscopy

    NASA Astrophysics Data System (ADS)

    Asgill, Michael E.; Groh, Sebastian; Niemax, Kay; Hahn, David W.

    2015-07-01

    Quantitative laser-induced breakdown spectroscopy (LIBS) analysis operates on the assumption that the sample is completely dissociated and diffused within the highly energetic plasma on time-scales of analyte analysis, resulting in analyte emission ideally at the bulk plasma temperature and a signal that is linear with analyte mass concentration. However, recent studies focusing on aerosol analysis have found the heat and mass diffusion rates within laser-induced plasmas to be finite, resulting in particle-rich, locally perturbed areas within the hot bulk plasma. The goal of this study is to observe any related plasma differences, by calculating the bulk and local (i.e. analyte rich regions) plasma temperatures and electron density, to better understand the time frame of equilibrium between the local and bulk plasma properties. This study also seeks to determine whether the presence of large quantities of a matrix element can significantly alter the local plasma conditions, thereby generating matrix effects. We report the temporal profiles of particle-derived species, adding additional insight into the effect of local perturbation of plasma properties, with the conclusion that significant plasma residence (tens of microseconds) is necessary to minimize such effects.

  12. Relationship between the v2PO4/amide III ratio assessed by Raman spectroscopy and the calcium content measured by quantitative backscattered electron microscopy in healthy human osteonal bone

    NASA Astrophysics Data System (ADS)

    Roschger, Andreas; Gamsjaeger, Sonja; Hofstetter, Birgit; Masic, Admir; Blouin, Stéphane; Messmer, Phaedra; Berzlanovich, Andrea; Paschalis, Eleftherios P.; Roschger, Paul; Klaushofer, Klaus; Fratzl, Peter

    2014-06-01

    Raman microspectroscopy and quantitative backscattered electron imaging (qBEI) of bone are powerful tools to investigate bone material properties. Both methods provide information on the degree of bone matrix mineralization. However, a head-to-head comparison of these outcomes from identical bone areas has not been performed to date. In femoral midshaft cross sections of three women, 99 regions (20×20 μ) were selected inside osteons and interstitial bone covering a wide range of matrix mineralization. As the focus of this study was only on regions undergoing secondary mineralization, zones exhibiting a distinct gradient in mineral content close to the mineralization front were excluded. The same regions were measured by both methods. We found a linear correlation (R2=0.75) between mineral/matrix as measured by Raman spectroscopy and the wt. %Mineral/(100-wt. %Mineral) as obtained by qBEI, in good agreement with theoretical estimations. The observed deviations of single values from the linear regression line were determined to reflect biological heterogeneities. The data of this study demonstrate the good correspondence between Raman and qBEI outcomes in describing tissue mineralization. The obtained correlation is likely sensitive to changes in bone tissue composition, providing an approach to detect potential deviations from normal bone.

  13. In situ infrared emission spectroscopy for quantitative gas-phase measurement under high temperature reaction conditions: an analytical method for methane by means of an innovative small-volume flowing cell.

    PubMed

    Usseglio, Sandro; Thorshaug, Knut; Karlsson, Arne; Dahl, Ivar M; Nielsen, Claus J; Jens, Klaus-J; Tangstad, Elisabeth

    2010-02-01

    We have used infrared emission spectroscopy (IRES) in order to perform in situ studies under flowing gas-phase conditions. When the small-volume cell developed herein is used, we can (1) observe emission spectra from a hot gas-phase sample having an effective volume much less than one milliliter, (2) observe spectra of typical molecular species present, and (3) observe spectra of the more important molecular species down to below 10% and in some cases even as low as 1%. In addition, an analytical method has been derived in order to conduct quantitative studies under typical reaction conditions. We show that simplifications can be made in the data acquisition and handling for a direct linear correlation between band intensity and concentration with only simple background correction. The practical lower limit for methane in the present setup is approximately 0.5-1% v/v depending on the selected temperature. Our data were collected at 500, 600, and 700 degrees C, respectively. The major features of the present cell design are fairly simple and basically formed by a quartz tube (outer diameter=6 mm, inner diameter=4 mm) inside a metal pipe and two tubular ceramic heaters. This simple setup has advantages and attractive features that have extended the application of IRES to new fields and, in particular, for in situ studies of hydrocarbon reactions at different residence times at high temperature. PMID:20149274

  14. Quantitative Raman spectroscopy in turbid media

    NASA Astrophysics Data System (ADS)

    Reble, Carina; Gersonde, Ingo; Andree, Stefan; Eichler, Hans Joachim; Helfmann, Jrgen

    2010-05-01

    Intrinsic Raman spectra of biological tissue are distorted by the influences of tissue absorption and scattering, which significantly challenge signal quantification. A combined Raman and spatially resolved reflectance setup is introduced to measure the absorption coefficient ?a and the reduced scattering coefficient ?s' of the tissue, together with the Raman signals. The influence of ?a and ?s' on the resonance Raman signal of ?-carotene is measured at 1524 cm-1 by tissue phantom measurements and Monte Carlo simulations for ?a=0.01 to 10 mm-1 and ?s'=0.1 to 10 mm-1. Both methods show that the Raman signal drops roughly proportional to 1/?a for ?a>0.2 mm-1 in the measurement geometry and that the influence of ?s' is weaker, but not negligible. Possible correction functions dependent on the elastic diffuse reflectance are investigated to correct the Raman signal for the influence of ?a and ?s', provided that ?a and ?s' are measured as well. A correction function based on the Monte Carlo simulation of Raman signals is suggested as an alternative. Both approaches strongly reduce the turbidity-induced variation of the Raman signals and allow absolute Raman scattering coefficients to be determined.

  15. Ultraviolet Spectroscopy of Asteroid(4) Vesta

    NASA Technical Reports Server (NTRS)

    Li, Jian-Yang; Bodewits, Dennis; Feaga, Lori M.; Landsman, Wayne; A'Hearn, Michael F.; Mutchler, Max J.; Russell, Christopher T.; McFadden, Lucy A.; Raymond, Carol A.

    2011-01-01

    We report a comprehensive review of the UV-visible spectrum and rotational lightcurve of Vesta combining new observations by Hubble Space Telescope and Swift with archival International Ultraviolet Explorer observations. The geometric albedos of Vesta from 220 nm to 953 nm arc derived by carefully comparing these observations from various instruments at different times and observing geometries. Vesta has a rotationally averaged geometric albedo of 0.09 at 250 nm, 0.14 at 300 nm, 0.26 at 373 nm, 0.38 at 673 nm, and 0.30 at 950 nm. The linear spectral slope in the ultraviolet displays a sharp minimum ncar sub-Earth longitude of 20deg, and maximum in the eastern hemisphere. This is completely consistent with the distribution of the spectral slope in the visible wavelength. The uncertainty of the measurement in the ultraviolet is approx.20%, and in the visible wavelengths better than 10%. The amplitude of Vesta's rotational lightcurves is approx.10% throughout the range of wavelengths we observed, but is smaller at 950 nm (approx.6%) ncar the 1-micron mafic band center. Contrary to earlier reports, we found no evidence for any difference between the phasing of the ultraviolet and visible/ncar-infrared lightcurves with respect to sub-Earth longitude. Vesta's average spectrum between 220 and 950 nm can well be described by measured reflectance spectra of fine particle howardite-like materials of basaltic achondrite meteorites. Combining this with the in-phase behavior of the ultraviolet, visible. and ncar-infrared lightcurves, and the spectral slopes with respect to the rotational phase, we conclude that there is no global ultraviolet/visible reversal on Vesta. Consequently, this implies lack of global space weathering on Vesta. Keyword,: Asteroid Vesta; Spectrophotometry; Spectroscopy; Ultraviolet observations; Hubble Space Telescope observations

  16. Spectroscopy and chemistry of the atmosphere of Uranus

    NASA Technical Reports Server (NTRS)

    Fegley, Bruce, Jr.; Gautier, Daniel; Owen, Tobias; Prinn, Ronald G.

    1991-01-01

    A comprehensive review of the chemistry and spectroscopy of the Uranian atmosphere is presented by means of earth-based, earth-orbital, and Voyager 2 observations covering the UV, visible, infrared, and radio wavelength regions. It is inferred from these observations, in concert with the average density of about 1.3 g/cu cm, that the Uranian atmosphere is enriched in heavy elements relative to solar composition. Pre-Voyager earth-based observations of CH4 bands in the visible region and Voyager radio occultation data imply a CH4/H2 volume mixing ratio of about 2 percent corresponding to an enrichment of approximately 24 times the solar value of 0.000835. In contrast to CH4, microwave observations indicate an apparent depletion of NH3 in the 155-to-200-K region of the atmosphere by 100 to 200 times relative to the solar NH3/H2 mixing ratio of -0.000174. It is suggested that the temporal and latitudinal variations deduced for the NH3/H2 mixing ratio in this region of the Uranian atmosphere are due to atmospheric circulation effects.

  17. Characterisation of dissolved organic matter (DOM) in the Seine River catchment (France) by excitation-emission matrix (EEM) fluorescence spectroscopy combined with PARAFAC and PCA analyses

    NASA Astrophysics Data System (ADS)

    Thanh Nguyen, Phuong; Guo, Yuzhe; Bonnot, Caroline; Varrault, Gilles; Benedetti, Marc; Parlanti, Edith

    2014-05-01

    Dissolved organic matter (DOM) is a heterogeneous, complex mixture of compounds with wide ranging chemical properties and diverse origins. It is well known to interact with pollutants and to affect their transport and their fate in aquatic environment, and plays a vital role in the global cycling of carbon. In this study, UV/visible absorbance and excitation emission matrix (EEM) fluorescence spectroscopy combined with PARAFAC and PCA analyses have been used to characterize colloidal DOM in the Seine River watershed. Surface water samples were collected in November 2011, September 2012 (low-water) and February 2013 (flood) from 23, 39 and 45 sites respectively from different areas including the Oise basin, the Marne basin, the Grand Morin basin and the downstream of the Seine River. A Jasco V-560 spectrophotometer was used for UV/visible absorbance measurement. Fluorescence spectra were recorded using a Fluorolog FL3-22 SPEX - JOBIN YVON fluorometer. The samples, at natural pH, were placed in 1 cm quartz cuvette, thermostated at 20C. All sample spectra were obtained by subtracting a blank spectrum (ultrapure water Milli-Q, Millipore) and were instrumentally corrected. When necessary, samples were diluted to avoid inner filter effects. The fluorescence data set was analyzed using PARAFAC DOMFluor toolbox in Matlab which decomposes the complex data matrix into its main components. The application of UV/visible absorbance and EEM fluorescence spectroscopy in combination with PARAFAC and PCA analyses allowed us to identify different sources of dissolved organic matter in the catchment of the Seine River and highlighted spatial and temporal variations of DOM properties. We observed significant different and specific typologies of organic matter for the four studied zones. The Seine basin is characterized by the strongest biological activity (in connection with the presence of the "Seine-Aval" WWTP). DOM from the Oise basin seems to have more "humic" characteristics (a forest sample presenting the strongest "humic-type" material). Samples collected from the Marne basin are characterized by a third specific type of organic matter. For samples collected in November 2011 and September 2012 the distributions observed for the 7 components determined by PARAFAC treatment were different for each studied basins, highlighting different organic materials in each zone. A homogeneous distribution of the components was obtained for the samples collected during the flood in February 2013.

  18. QUANTITATIVE MORPHOLOGY

    EPA Science Inventory

    Abstract: In toxicology, the role of quantitative assessment of brain morphology can be understood in the context of two types of treatment-related alterations. One type of alteration is specifically associated with treatment and is not observed in control animals. Measurement ...

  19. Quantitative Thinking.

    ERIC Educational Resources Information Center

    DuBridge, Lee A.

    An appeal for more research to determine how to educate children as effectively as possible is made. Mathematics teachers can readily examine the educational problems of today in their classrooms since learning progress in mathematics can easily be measured and evaluated. Since mathematics teachers have learned to think in quantitative terms and…

  20. On Quantitizing

    ERIC Educational Resources Information Center

    Sandelowski, Margarete; Voils, Corrine I.; Knafl, George

    2009-01-01

    "Quantitizing", commonly understood to refer to the numerical translation, transformation, or conversion of qualitative data, has become a staple of mixed methods research. Typically glossed are the foundational assumptions, judgments, and compromises involved in converting disparate data sets into each other and whether such conversions advance

  1. Behavior of heptavalent technetium in sulfuric acid under ?-irradiation: structural determination of technetium sulfate complexes by X-ray absorption spectroscopy and first principles calculations.

    PubMed

    Denden, I; Poineau, F; Schlegel, M L; Roques, J; Solari, P Lorenzo; Blain, G; Czerwinski, K R; Essehli, R; Barbet, J; Fattahi, M

    2014-03-01

    The effect of ?-radiolysis on the behavior of heptavalent technetium has been investigated in 13 and 18 M H2SO4. Irradiation experiments were performed using ?-particles ((4)He(2+), E = 68 MeV) generated by the ARRONAX cyclotron. UV-visible and X-ray absorption fine structure spectroscopic studies indicate that Tc(VII) is reduced to Tc(V) under ?-irradiation. Extended X-ray absorption fine structure (EXAFS) spectroscopy measurements are consistent with the presence of mononuclear technetium sulfate complexes. Experimental results and density functional calculations show the formation of [TcO(HSO4)3(H2O)(OH)](-) and/or [TcO(HSO4)3(H2O)2] and [Tc(HSO4)3(SO4)(H2O)] and/or [Tc(HSO4)3(SO4)(OH)](-) for 13 and 18 M H2SO4, respectively. PMID:24422714

  2. Study on the binding interaction of chromium(VI) with humic acid using UV-vis, fluorescence spectroscopy and molecular modeling

    NASA Astrophysics Data System (ADS)

    Gu, Yun-Lan; Yin, Ming-Xing; Zhang, Hong-Mei; Wang, Yan-Qing; Shi, Jing-hua

    2015-02-01

    In this report, the binding interaction of chromium(VI), as Cr2O72-, with humic acid was studied by using UV-visible absorption, fluorescence spectroscopy, and molecular modeling method. The fluorescence spectral data indicated that the binding interaction existed between Cr2O72- and humic acid and the order of magnitude of binding constants were 103. The rise in temperature caused a decrease in the values of the binding constant of humic acid with Cr2O72-. Thermodynamic analysis presented that multi-intermolecular forces including hydrogen bonding, hydrophobic, and electrostatic forces were involved in the binding process at pH 6.5. The spectral data also indicated that Cr2O72- affected the aromatic ring structures in humic acid. Furthermore, the molecular modeling analysis indicated that a lot of reactive groups and binding cavities in HA played a key role in its binding with Cr2O72-.

  3. Development of a novel combined fluorescence and reflectance spectroscopy system for guiding high-grade glioma resections: confirmation of capability in lab experiments

    NASA Astrophysics Data System (ADS)

    Mousavi, Monirehalsadat; Xie, Haiyan; Xie, Zhiyuan; Brydegaard, Mikkel; Axelsson, Johan; Andersson-Engels, Stefan

    2013-11-01

    Total resection of glioblastoma multiform (GBM), the most common and aggressive malignant brain tumor, is challenging among other things due to difficulty in intraoperative discrimination between normal and residual tumor cells. This project demonstrates the potential of a system based on a combination of autofluorescence and diffuse reflectance spectroscopy to be useful as an intraoperative guiding tool. In this context, a system based on 5 LEDs coupled to optical fibers was employed to deliver UV/visible light to the sample sequentially. Remitted light from the tissue; including diffuse reflected and fluorescence of endogenous and exogenous fluorophores, as well as its photobleaching product, is transmitted to one photodiode and four avalanche photodiodes. This instrument has been evaluated with very promising results by performing various tissue-equivalent phantom laboratory and clinical studies on skin lesions.

  4. Quantitative radiography

    SciTech Connect

    Logan, C.M.; Hernandez, J.M.; Devine, G.J.

    1991-02-01

    We have developed a system of quantitative radiography in order to produce quantitative images displaying homogeneity of parts. The materials that we characterize are synthetic composites and may contain important subtle density variations not discernable by examining a raw film x-radiograph. In order to quantitatively interpret film radiographs, it is necessary to digitize, interpret, and display the images. Our integrated system of quantitative radiography displays accurate, high-resolution pseudocolor images in units of density. We characterize approximately 10,000 parts per year in hundreds of different configurations and compositions with this system. Images are captured using DuPont NDT55 industrial x-ray film in Daypack{trademark} packages. X-ray cabinets are of custom design, with helium flight path and a filter wheel for positioning filters if desired. The cabinets contain baffles to reduce scattered radiation and are equipped with drawer for rapid load/unload of parts. Separate units with tungsten-anode or copper-anode tubes are available. The usual operating voltage is 15 to 35 kVp. Fixturing provides for rough part positioning and precise alignment with respect to the x-ray source. Areal density standards are placed at several locations on each film. In interpreting the image, we use the standards nearest the image of the part being quantified. Because of this, small variations in x-ray flux uniformity (heel effects) are unimportant. The usual standard is a step wedge of aluminum containing 13 steps. Films are permanently labeled by imaging a perforated metal numbering strip. Data such as part number, step wedge identification, etc. are read from barcode labels and transferred to a data base for later retrieval and use in quantifying the image.

  5. Quarkonium spectroscopy

    SciTech Connect

    Scharre, D.L.

    1981-06-01

    Recent experimental investigations of heavy quark-antiquark bound state systems are reviewed. Results from SPEAR on charmonium spectroscopy and from DORIS and CESR on bottomonium spectroscopy are presented. The current status of the search for top is also discussed.

  6. Analysis of organic pollutant degradation in pulsed plasma by coherent anti-Stokes Raman spectroscopy

    SciTech Connect

    Bratescu, Maria Antoneta; Hieda, Junko; Umemura, Tomonari; Saito, Nagahiro; Takai, Osamu

    2011-05-15

    The degradation of p-benzoquinone (p-BQ) in water was investigated by the coherent anti-Stokes Raman spectroscopy (CARS) method, in which the change of the anti-Stokes signal intensity corresponding to the vibrational transitions of the molecule is monitored during and after solution plasma processing (SPP). In the beginning of SPP treatment, the CARS signal intensity of the ring vibrational molecular transitions at 1233 and 1660 cm{sup -1} increases under the influence of the electric field of the plasma, depending on the delay time between the plasma pulse and the laser firing pulse. At the same time, the plasma contributes to the degradation of p-BQ molecules by generating hydrogen and hydroxyl radicals, which decompose p-BQ into different carboxylic acids. After SPP, the CARS signal intensity of the vibrational bands of p-BQ ceased and the degradation of p-BQ was confirmed by UV-visible absorption spectroscopy and liquid chromatography analysis.

  7. Raman spectroscopy and microstructure of the pulsed laser-treated silver-anatase thick film

    NASA Astrophysics Data System (ADS)

    Joya, Yasir F.; Joya, K. S.; Bashir, S.; Anwar, A. W.; Rafique, M. S.; Ahmed, Riaz

    2015-09-01

    The present research describes the effect of laser pulses on crystalline titanium dioxide thick film with self-adsorbed silver ions. Anatase film of up to 4 m thickness was deposited on ITO glass by doctor-blading technique. The film was heated at 450 C for 60 min and cooled before immersion in silver nitrate aqueous solution. After drying, films were subjected to nanosecond pulses of the excimer laser, and their structural, microstructural and optical properties were investigated. Scanning electron microscopy and EDX analysis revealed the formation of silver nanoparticles (SNPs) dispersed in the anatase matrix. There was no significant change in the anatase structure as revealed by Raman spectroscopy. The intensity of Raman signals from pristine anatase film was increased after the laser treatment of silver ions on the film. This observation is associated with the phenomenon of localized surface plasmon resonance conferred by the crystalline SNPs. The results obtained by the UV-visible spectroscopy also support the role of SNPs to enhance the photoabsorption of the anatase film in the visible region.

  8. Using one-dimensional (1D) and two-dimensional (2D) quantitative proton (1H) nuclear magnetic resonance spectroscopy (q NMR) for the identification and quantification of taste compounds in raw onion (Allium cepa L.) bulbs and in aqueous solutions where onion tissues are soaked.

    PubMed

    Tardieu, Audrey; De Man, Walter; This, Herv

    2010-12-01

    Solutions obtained by soaking onion (Allium cepa L.) bulbs samples in water are frequently consumed, either directly or as part of dishes, both at home or in the food industry. However, little information is available regarding the extracted metabolites and the extraction mechanisms. In this article, the composition of raw onion extracts and of aqueous solutions where raw onion tissues were soaked was investigated directly by quantitative proton nuclear magnetic resonance spectroscopy (q (1)H NMR). The assignment of NMR signals was performed, with less than 3% (in area) of unidentified peaks. Analyses of one-dimensional (1)H NMR spectra with additional two-dimensional NMR studies showed 20 regions of interest where 3 saccharides, 17 amino acids, and 5 organic acids were detected and quantified. Resonance assignment with chemical shift was done for each saccharide, as well as for each amino acid and organic acid, with additional work on spin-spin coupling pattern and on observed and not observed correlations from correlation spectroscopy studies. Quantification of saccharides was performed and qualified by works on peak decomposition algorithms. Complementary studies by high-performance liquid chromatography, mass spectroscopy and tandem mass spectroscopy, and thin layer chromatography and preparative layer chromatography were carried out in order to validate the NMR results on identification. PMID:20972556

  9. Quantitative chemical imaging of element diffusion into heterogeneous media using laser ablation inductively coupled plasma mass spectrometry, synchrotron micro-X-ray fluorescence, and extended X-ray absorption fine structure spectroscopy.

    PubMed

    Wang, H A O; Grolimund, D; Van Loon, L R; Barmettler, K; Borca, C N; Aeschlimann, B; Günther, D

    2011-08-15

    Quantitative chemical imaging of trace elements in heterogeneous media is important for the fundamental understanding of a broad range of chemical and physical processes. The primary aim of this study was to develop an analytical methodology for quantitative high spatial resolution chemical imaging based on the complementary use of independent microanalytical techniques. The selected scientific case study is focused on high spatially resolved quantitative imaging of major elements, minor elements, and a trace element (Cs) in Opalinus clay, which has been proposed as the host rock for high-level radioactive waste repositories. Laser ablation inductively coupled plasma mass spectrometry (LA-ICPMS), providing quantitative chemical information, and synchrotron radiation based micro-X-ray fluorescence (SR-microXRF), providing high spatial resolution images, were applied to study Cs migration into Opalinus clay rock. The results indicate that combining the outputs achievable by the two independent techniques enhances the imaging capabilities significantly. The qualitative high resolution image of SR-microXRF is in good agreement with the quantitative image recorded with lower spatial resolution by LA-ICPMS. Combining both techniques, it was possible to determine that the Opalinus clay sample contains two distinct domains: (i) a clay mineral rich domain and (ii) a calcium carbonate dominated domain. The two domains are separated by sharp boundaries. The spatial Cs distribution is highly correlated to the distribution of the clay. Furthermore, extended X-ray absorption fine structure analysis indicates that the trace element Cs preferentially migrates into clay interlayers rather than into the calcite domain, which complements the results acquired by LA-ICPMS and SR-microXRF. By using complementary techniques, the quantification robustness was improved to quantitative micrometer spatial resolution. Such quantitative, microscale chemical images allow a more detailed understanding of the chemical reactive transport process into and within heterogeneous media to be gained. PMID:21623637

  10. 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

  11. Spectroscopies -- Theory

    NASA Astrophysics Data System (ADS)

    Trm, Pivi

    2015-09-01

    This chapter explains how various spectroscopies can be used for probing the many-body quantum state of ultracold gas systems. It starts with a brief reminder of the basic theory of field-matter interactions. The general theory of linear response in the context of many-body quantum physics is then presented. A detailed theoretical description of RF spectroscopy, both the usual one and the momentum-resolved version, is given. This description applies to Raman spectroscopy as well. The basic theory behind Bragg spectroscopy and lattice modulation spectroscopy is also discussed. I explain how RF spectroscopy relates to the spectral function and how Bragg spectroscopy relates to the dynamical/static structure factor. The derivations are detailed and Green's functions are not used, so it is possible to follow this chapter based on simply knowing the basics of second quantization. Finally, self-consistent linear response theory and the use of sum rules is discussed in an overall manner.

  12. High-pressure-low-temperature cryostat designed for use with fourier transform infrared spectrometers and time-resolved infrared spectroscopy.

    PubMed

    Calladine, James A; Love, Ashley; Fields, Peter A; Wilson, Richard G M; George, Michael W

    2014-01-01

    The design for a new high-pressure-low-temperature infrared (IR) cell for performing experiments using conventional Fourier transform infrared or fast laser-based time-resolved infrared spectroscopy, in a range of solvents, is described. The design builds upon a commercially available compressor and cold end (Polycold PCC() and CryoTiger()), which enables almost vibration-free operation, ideal for use with sensitive instrumentation. The design of our cell and cryostat allows for the study of systems at temperatures from 77 to 310 K and at pressures up to 250 bar. The CaF2 windows pass light from the mid-IR to the ultraviolet (UV), enabling a number of experiments to be performed, such as Raman, UV-visible absorption spectroscopy, and time-resolved techniques where sample excitation/probing using continuous wave or pulsed lasers is required. We demonstrate the capabilities of this cell by detailing two different applications: (i) the reactivity of a range of Group V-VII organometallic alkane complexes using time-resolved spectroscopy on the millisecond timescale and (ii) the gas-to-liquid phase transition of CO2 at low temperature, which is applicable to measurements associated with transportation issues related to carbon capture and storage. PMID:24666949

  13. Characterization of tannin-metal complexes by UV-visible spectrophotometry

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Tannins enter soils by plant decay and rain throughfall, but little is known of their effects on soils. Tannins may influence bioavailability and toxicity of metals by forming complexes and by mediating redox reactions. We evaluated the affinity and stoichiometry of Al(III) for a gallotannin, pent...

  14. Microwave high performance liquid chromatography with UV-visible detection. Application to vitamins determination.

    PubMed

    Terol, Amanda; Maestre, Salvador E; Prats, Soledad; Todolí, José L

    2012-05-01

    The present work describes the first attempt to use microwave reversed phase high performance liquid chromatography (MW-HPLC) to carry out the separation of organic compounds. Biotin and riboflavin were selected for the characterization of the new separation technique. Additional vitamins (nicotinamide, pyridoxine and thiamine) were used as reference compounds. In order to perform the separation, a chromatographic column was placed inside a domestic microwave oven in a hanging position. The column particular location was an extremely critical point, since it precluded the actual power absorbed by the sample. In order to avoid magnetron damage, a heat well (i.e., water vessels) was used. Vitamins were detected using a UV-VIS detector. Results obtained showed that the application of microwave radiation, even at low power levels, gave rise to a significant modification in the characteristics of the chromatograms. It was found that retention times for biotin and riboflavin shortened as the power increased. Furthermore, the peak shape also changed, with the modification being more significant for the former vitamin than for the latter one. Furthermore, sensitivity also increased as the column was exposed to the action of microwave. Comparatively speaking, MW-HPLC was more efficient in terms of compound separation than when performed at room temperature or thermostatted at 45 °C HPLC. This was likely due to the combined action of a moderate and quick heating of the mobile phase with an increase in the analytes diffusivity caused by the radiation. PMID:22448390

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

    NASA Technical Reports Server (NTRS)

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

    1980-01-01

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

  16. Improved Algorithms for Accurate Retrieval of UV - Visible Diffuse Attenuation Coefficients in Optically Complex, Inshore Waters

    NASA Technical Reports Server (NTRS)

    Cao, Fang; Fichot, Cedric G.; Hooker, Stanford B.; Miller, William L.

    2014-01-01

    Photochemical processes driven by high-energy ultraviolet radiation (UVR) in inshore, estuarine, and coastal waters play an important role in global bio geochemical cycles and biological systems. A key to modeling photochemical processes in these optically complex waters is an accurate description of the vertical distribution of UVR in the water column which can be obtained using the diffuse attenuation coefficients of down welling irradiance (Kd()). The Sea UV Sea UVc algorithms (Fichot et al., 2008) can accurately retrieve Kd ( 320, 340, 380,412, 443 and 490 nm) in oceanic and coastal waters using multispectral remote sensing reflectances (Rrs(), Sea WiFS bands). However, SeaUVSeaUVc algorithms are currently not optimized for use in optically complex, inshore waters, where they tend to severely underestimate Kd(). Here, a new training data set of optical properties collected in optically complex, inshore waters was used to re-parameterize the published SeaUVSeaUVc algorithms, resulting in improved Kd() retrievals for turbid, estuarine waters. Although the updated SeaUVSeaUVc algorithms perform best in optically complex waters, the published SeaUVSeaUVc models still perform well in most coastal and oceanic waters. Therefore, we propose a composite set of SeaUVSeaUVc algorithms, optimized for Kd() retrieval in almost all marine systems, ranging from oceanic to inshore waters. The composite algorithm set can retrieve Kd from ocean color with good accuracy across this wide range of water types (e.g., within 13 mean relative error for Kd(340)). A validation step using three independent, in situ data sets indicates that the composite SeaUVSeaUVc can generate accurate Kd values from 320 490 nm using satellite imagery on a global scale. Taking advantage of the inherent benefits of our statistical methods, we pooled the validation data with the training set, obtaining an optimized composite model for estimating Kd() in UV wavelengths for almost all marine waters. This optimized composite set of SeaUVSeaUVc algorithms will provide the optical community with improved ability to quantify the role of solar UV radiation in photochemical and photobiological processes in the ocean.

  17. UV, VISIBLE AND NIR SPECTRAL ANALYSIS OF EGGSHELLS IN THE CHARADRIIDAE FAMILY OF BIRDS

    EPA Science Inventory

    We employed reflectance spectrophotometry to quantify color and mineral composition of eggshells from several species of the bird family Charadriidae to characterize species physiology and to distinguish nesting habitat preferences. We used a Shimadzu spectrophotometer to measur...

  18. An Improved Flame Test for Qualitative Analysis Using a Multichannel UV-Visible Spectrophotometer

    ERIC Educational Resources Information Center

    Blitz, Jonathan P.; Sheeran, Daniel J.; Becker, Thomas L.

    2006-01-01

    Qualitative analysis schemes are used in undergraduate laboratory settings as a way to introduce equilibrium concepts and logical thinking. The main component of all qualitative analysis schemes is a flame test, as the color of light emitted from certain elements is distinctive and a flame photometer or spectrophotometer in each laboratory is

  19. Transmission of UV/visible light through model human epidermis at varying ambient humidity

    NASA Astrophysics Data System (ADS)

    Farley, Carlton W.; Sadate, Sandra; Kassu, Aschalew; Sharma, Anup

    2014-09-01

    Model human epidermal samples are used for transmission measurements at varying ambient humidity. Light is used from four different light emitting diodes (LEDs), of UVA wavelength of 365nm, and three visible wavelengths of 460nm, 500nm, and 595nm. A humidity-controlled chamber was used to house the samples while transmission measurements were taken. Many different types of measurements were taken, including raising ambient humidity from 20% to 75% then adding 0.5mL of water to the sample; lowering humidity from near 100% to 60%; and alternately raising and lowering of the ambient humidity. The results show higher transmission of light through the samples at very high ambient humidity, about 100%; whereas the transmission is much lower at lower ambient humidity. A simple model of epidermis as a turbid medium and reduced light scattering by refractive index matching is used to explain the results. Implications of these results are discussed.

  20. The Hubble Space Telescope: UV, Visible, and Near-Infrared Pursuits

    NASA Technical Reports Server (NTRS)

    Wiseman, Jennifer

    2010-01-01

    The Hubble Space Telescope continues to push the limits on world-class astrophysics. Cameras including the Advanced Camera for Surveys and the new panchromatic Wide Field Camera 3 which was installed nu last year's successful servicing mission S2N4,o{fer imaging from near-infrared through ultraviolet wavelengths. Spectroscopic studies of sources from black holes to exoplanet atmospheres are making great advances through the versatile use of STIS, the Space Telescope Imaging Spectrograph. The new Cosmic Origins Spectrograph, also installed last year, is the most sensitive UV spectrograph to fly io space and is uniquely suited to address particular scientific questions on galaxy halos, the intergalactic medium, and the cosmic web. With these outstanding capabilities on HST come complex needs for laboratory astrophysics support including atomic and line identification data. I will provide an overview of Hubble's current capabilities and the scientific programs and goals that particularly benefit from the studies of laboratory astrophysics.

  1. An Improved Flame Test for Qualitative Analysis Using a Multichannel UV-Visible Spectrophotometer

    ERIC Educational Resources Information Center

    Blitz, Jonathan P.; Sheeran, Daniel J.; Becker, Thomas L.

    2006-01-01

    Qualitative analysis schemes are used in undergraduate laboratory settings as a way to introduce equilibrium concepts and logical thinking. The main component of all qualitative analysis schemes is a flame test, as the color of light emitted from certain elements is distinctive and a flame photometer or spectrophotometer in each laboratory is…

  2. The Future of UV-Visible Astronomy from Space - the NASA COPAG SIG

    NASA Astrophysics Data System (ADS)

    Scowen, Paul

    2015-08-01

    The ultraviolet (92-320nm) and visible (320-1000nm) (UVV) regions of the spectrum contain a vital suite of diagnostic lines that can be used to study diverse astronomical objects and phenomena that shape and energize the interstellar medium. It is a critical spectral range for tracing the physics of interstellar and intergalactic gas, the ionization of nebulae, the properties of shocks, the atmospheres and winds of hot stars, energy transfer between galaxies and their surrounding environments, and the engines of active galactic nuclei. This spectral range contains diagnostics that measure gas density, electron temperature, and energy balance between various modes of cooling. It is an unfortunate truth that many, if not most, of these diagnostics can only be observed outside the Earth’s atmosphere, requiring facilities in space. Space-based observations also provide access to diffraction-limited optical performance to achieve high spatial resolution. Such spatial resolutions cannot currently be achieved from the ground over wide fields, a capability that many science programs need for sampling and survey work.In order to provide continuing access in the future, new space-based missions will be needed to provide the core imaging and spectroscopic information in this important part of the electromagnetic spectrum. The technology that enables such access has been a high priority in technology development plans that have been developed by both the Cosmic Origins Program Office and Astrophysics Division at NASA, but a holistic approach to considering what is needed for a long-term technology roadmap has not yet been discussed widely within the community. This UVV Science Interest Group [SIG #2] has been established to collect community input and define long-term Cosmic Origins science objectives of the UVV astronomy community that can be addressed by space-based observations. The SIG facilitates communication to merge the needs and desires of the science community with the achievements and plans of the technology community. The SIG is open to any interested members of the community and we welcome any and all input. SIG website: http://sig2.asu.edu.

  3. PSC and volcanic aerosol observations during EASOE by UV-visible ground-based spectrometry

    SciTech Connect

    Sarkissian, A.; Pommereau, J.P.; Goutail, F. ); Kyro, E. )

    1994-06-22

    This paper presents results from ground-based spectrometry of twilight sky color in the UV and visible region, taken at four stations on the arctic circle. These stations observed the appearance of aerosol layers from the volcanic eruption of Mt. Pinatubo in mid 1991. The aerosol density increased steadily at lower stratospheric levels, and spread inside the polar vortex. These stations only observed one high altitude PSC during this winter campaign.

  4. Raman Spectroscopy.

    ERIC Educational Resources Information Center

    Gerrard, Donald L.

    1984-01-01

    Reviews literature on Raman spectroscopy from late 1981 to late 1983. Topic areas include: instrumentation and sampling; liquids and solutions; gases and matrix isolation; biological molecules; polymers; high-temperature and high-pressure studies; Raman microscopy; thin films and surfaces; resonance-enhanced and surface-enhanced spectroscopy; and

  5. Time-resolved magnetic circular dichroism spectroscopy of photolyzed carbonmonoxy cytochrome c oxidase (cytochrome aa3).

    PubMed Central

    Goldbeck, R A; Dawes, T D; Einarsdttir, O; Woodruff, W H; Kliger, D S

    1991-01-01

    Nanosecond time-resolved magnetic circular dichroism (TRMCD) and time-resolved natural circular dichroism (TRCD) measurements of photolysis products of the CO complex of eukaryotic cytochrome c oxidase (CcO-CO) are presented. TRMCD spectra obtained at 100 ns and 10 microseconds after photolysis are diagnostic of pentacoordinate cytochrome a3Fe2+, as would be expected for simple photodissociation. Other time-resolved spectroscopies (UV-visible and resonance Raman), however, show evidence for unusual Fea3(2+) coordination after CO photolysis (Woodruff, W. H., O. Einarsdttir, R. B. Dyer, K. A. Bagley, G. Palmer, S. J. Atherton, R. A. Goldbeck, T. D. Dawes, and D. S. Kliger. 1991. Proc. Nat. Acad. Sci. U.S.A. 88:2588-2592). Furthermore, time-resolved IR experiments have shown that photodissociated CO binds to CuB+ prior to recombining with Fea3(2+) (Dyer, R. B., O. Einarsdttir, P. M. Killough, J. J. Lpez-Garriga, and W. H. Woodruff. 1989. J. Am. Chem. Soc. 111:7657-7659). A model of the CcO-CO photolysis cycle which is consistent with all of the spectroscopic results is presented. A novel feature of this model is the coordination of a ligand endogenous to the protein to the Fe axial site vacated by the photolyzed CO and the simultaneous breaking of the Fe-imidazole(histidine) bond. PMID:1653049

  6. Spectral methods for study of the G-protein-coupled receptor rhodopsin: I. Vibrational and electronic spectroscopy

    NASA Astrophysics Data System (ADS)

    Struts, A. V.; Barmasov, A. V.; Brown, M. F.

    2015-05-01

    Here we review the application of modern spectral methods for the study of G-protein-coupled receptors (GPCRs) using rhodopsin as a prototype. Because X-ray analysis gives us immobile snapshots of protein conformations, it is imperative to apply spectroscopic methods for elucidating their function: vibrational (Raman, FTIR), electronic (UV-visible absorption, fluorescence) spectroscopies, and magnetic resonance (electron paramagnetic resonance, EPR), and nuclear magnetic resonance (NMR). In the first of the two companion articles, we discuss the application of optical spectroscopy for studying rhodopsin in a membrane environment. Information is obtained regarding the time-ordered sequence of events in rhodopsin activation. Isomerization of the chromophore and deprotonation of the retinal Schiff base leads to a structural change of the protein involving the motion of helices H5 and H6 in a pH-dependent process. Information is obtained that is unavailable from X-ray crystallography, which can be combined with spectroscopic studies to achieve a more complete understanding of GPCR function.

  7. Two-Dimensional Infrared Vibrational Echo Spectroscopy Measurements of the Structural Dynamics Occurring in Conducting Polymer Thin Films

    NASA Astrophysics Data System (ADS)

    Eigner, Audrey Ann

    2011-12-01

    The research presented in this thesis is concerned with the elucidation of the origin of structural dynamics and their relationship to charge mobility in conducting polymer systems. In the past thirty years, research in the field of electrically conducting polymers has grown immensely. Interest in such polymers is due mainly to their unique semiconducting properties and thus their potential application in plastic electronics. While it is known that the charge transport of such polymers is linked to their molecular structure, very little is known about the relationship between charge transport and structural dynamics. In particular, this work has focused on the conducting polymers poly(3-hexylthiophene) (P3HT) and polyaniline (PANI). Samples of each polymer were studied using two-dimensional infrared vibrational echo spectroscopy (2D-IR VES), as well as one-dimensional infrared, UV-visible, and fluorescence spectroscopies. Additional characterizations of the polymers were performed, and included transmission electron microscopy (TEM), hole-mobility and resistance measurements. The vibrational echo technique was especially well suited for this study because it removed inhomogeneous broadening and allowed for the monitoring of the time evolution of molecular structure on the picosecond time scale. Viewed together, the studies presented in this work have begun to correlate specific structural dynamics with changes in the film conductivities.

  8. XPS, UV-vis spectroscopy and AFM studies on removal mechanisms of Si-face SiC wafer chemical mechanical polishing (CMP)

    NASA Astrophysics Data System (ADS)

    Zhou, Yan; Pan, Guoshun; Shi, Xiaolei; Xu, Li; Zou, Chunli; Gong, Hua; Luo, Guihai

    2014-10-01

    Chemical mechanical polishing (CMP) removal mechanisms of on-axis Si-face SiC wafer have been investigated through X-ray photoelectron spectroscopy (XPS), UV-visible (UV-vis) spectroscopy and atomic force microscopy (AFM). XPS results indicate that silicon oxide is formed on Si-face surface polished by the slurry including oxidant H2O2, but not that after immersing in H2O2 solution. UV-vis spectroscopy curves prove that OH hydroxyl radical could be generated only under CMP polishing by the slurry including H2O2 and abrasive, so as to promote oxidation of Si-face to realize the effective removal; meanwhile, alkali KOH during CMP could induce the production of more radicals to improve the removal. On the other side, ultra-smooth polished surface with atomic step structure morphology and extremely low Ra of about 0.06 nm (through AFM) is obtained using the developed slurry with silica nanoparticle abrasive. Through investigating the variations of the atomic step morphology on the surface polished by different slurries, it's reveals that CMP removal mechanism involves a simultaneous process of surface chemical reaction and nanoparticle atomic scale abrasion.

  9. The contribution of Raman spectroscopy to the analytical quality control of cytotoxic drugs in a hospital environment: eliminating the exposure risks for staff members and their work environment.

    PubMed

    Bourget, Philippe; Amin, Alexandre; Vidal, Fabrice; Merlette, Christophe; Troude, Pnlope; Baillet-Guffroy, Arlette

    2014-08-15

    The purpose of the study was to perform a comparative analysis of the technical performance, respective costs and environmental effect of two invasive analytical methods (HPLC and UV/visible-FTIR) as compared to a new non-invasive analytical technique (Raman spectroscopy). Three pharmacotherapeutic models were used to compare the analytical performances of the three analytical techniques. Statistical inter-method correlation analysis was performed using non-parametric correlation rank tests. The study's economic component combined calculations relative to the depreciation of the equipment and the estimated cost of an AQC unit of work. In any case, analytical validation parameters of the three techniques were satisfactory, and strong correlations between the two spectroscopic techniques vs. HPLC were found. In addition, Raman spectroscopy was found to be superior as compared to the other techniques for numerous key criteria including a complete safety for operators and their occupational environment, a non-invasive procedure, no need for consumables, and a low operating cost. Finally, Raman spectroscopy appears superior for technical, economic and environmental objectives, as compared with the other invasive analytical methods. PMID:24792972

  10. Synthesis, crystal structure, vibrational spectroscopy, optical properties and theoretical studies of a new organic-inorganic hybrid material: [((CH3)2NH2)(+)]6·[(BiBr6)(3-)]2.

    PubMed

    Ben Ahmed, A; Feki, H; Abid, Y

    2014-12-10

    A new organic-inorganic hybrid material, [((CH3)2NH2)(+)]6·[(BiBr6)(3-)]2, has been synthesized and characterized by X-ray diffraction, FT-IR, Raman spectroscopy and UV-Visible absorption. The studied compound crystallizes in the triclinic system, space group P1¯ with the following parameters: a=8.4749(6)(Å), b=17.1392(12)(Å), c=17.1392(12)(Å), α=117.339(0)°, β=99.487(0)°, γ=99.487(0)° and Z=2. The crystal lattice is composed of a two discrete (BiBr6)(3-) anions surrounded by six ((CH3)2NH2)(+) cations. Complex hydrogen bonding interactions between (BiBr6)(3-) and organic cations from a three-dimensional network. Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, vibrational spectra and optical properties of the investigated molecule in the ground state. The full geometry optimization of designed system is performed using DFT method at B3LYP/LanL2DZ level of theory using the Gaussian03. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The vibrational spectral data obtained from FT-IR and Raman spectra are assigned based on the results of the theoretical calculations. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental UV-Visible spectrum. The results show good consistent with the experiment and confirm the contribution of metal orbital to the HOMO-LUMO boundary. PMID:24967541

  11. Synthesis, crystal structure, vibrational spectroscopy, optical properties and theoretical studies of a new organic-inorganic hybrid material: [((CH3)2NH2)+]6[(BiBr6)3-]2

    NASA Astrophysics Data System (ADS)

    Ben Ahmed, A.; Feki, H.; Abid, Y.

    2014-12-01

    A new organic-inorganic hybrid material, [((CH3)2NH2)+]6[(BiBr6)3-]2, has been synthesized and characterized by X-ray diffraction, FT-IR, Raman spectroscopy and UV-Visible absorption. The studied compound crystallizes in the triclinic system, space group P1bar with the following parameters: a=8.4749(6)(), b=17.1392(12)(), c=17.1392(12)(), ? = 117.339(0), ? = 99.487(0), ? = 99.487(0) and Z = 2. The crystal lattice is composed of a two discrete (BiBr6)3- anions surrounded by six ((CH3)2NH2)+ cations. Complex hydrogen bonding interactions between (BiBr6)3- and organic cations from a three-dimensional network. Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, vibrational spectra and optical properties of the investigated molecule in the ground state. The full geometry optimization of designed system is performed using DFT method at B3LYP/LanL2DZ level of theory using the Gaussian03. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The vibrational spectral data obtained from FT-IR and Raman spectra are assigned based on the results of the theoretical calculations. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental UV-Visible spectrum. The results show good consistent with the experiment and confirm the contribution of metal orbital to the HOMO-LUMO boundary.

  12. Quantitative Electron Nanodiffraction.

    SciTech Connect

    Spence, John

    2015-01-30

    This Final report summarizes progress under this award for the final reporting period 2002 - 2013 in our development of quantitive electron nanodiffraction to materials problems, especially devoted to atomistic processes in semiconductors and electronic oxides such as the new artificial oxide multilayers, where our microdiffraction is complemented with energy-loss spectroscopy (ELNES) and aberration-corrected STEM imaging (9). The method has also been used to map out the chemical bonds in the important GaN semiconductor (1) used for solid state lighting, and to understand the effects of stacking sequence variations and interfaces in digital oxide superlattices (8). Other projects include the development of a laser-beam Zernike phase plate for cryo-electron microscopy (5) (based on the Kapitza-Dirac effect), work on reconstruction of molecular images using the scattering from many identical molecules lying in random orientations (4), a review article on space-group determination for the International Tables on Crystallography (10), the observation of energy-loss spectra with millivolt energy resolution and sub-nanometer spatial resolution from individual point defects in an alkali halide, a review article for the Centenary of X-ray Diffration (17) and the development of a new method of electron-beam lithography (12). We briefly summarize here the work on GaN, on oxide superlattice ELNES, and on lithography by STEM.

  13. Quantitative absorption spectroscopy of residual water vapor in high-purity gases: pressure broadening of the 1.39253-microm H2O transition by N2, HCl, HBr, Cl2, and O2.

    PubMed

    Vorsa, Vasil; Dheandhanoo, Seksan; Ketkar, Suhas N; Hodges, Joseph T

    2005-02-01

    We determined the respective pressure-broadening coefficients of HCl, HBr, Cl2, and O2 (expressed relative to that of the reference gas N2) for the (v1,v2,v3)J(Ka,Kc) = (0,0,0)3(0,3) --> (1,0,1)2(0,2) rovibrational transition of H2 16O that occurs at 1.39253 microm. The experiment used a continuous-wave cavity ring-down spectroscopy analyzer to measure the peak absorption losses as a function of added moisture concentration. The measured pressure-broadening coefficients for HCl, HBr, Cl2, and O2 are, respectively, 2.76, 2.48, 1.39, and 0.49 times that of the N2 pressure-broadening coefficient, and detection limits for water vapor range from 0.22 nmol mol(-1) for O2 matrix gas to 2.3 nmol mol(-1) for HBr matrix gas. The degradation of the detection limit (relative to the N2 matrix gas) is ascribed to a pressure-broadening-induced reduction in peak absorption cross section and to elevated background loss from the matrix gas. PMID:15726959

  14. Charm Spectroscopy.

    NASA Astrophysics Data System (ADS)

    Drutskoy, Alexey

    2007-04-01

    Recent experimental results in charm spectroscopy are discussed. During the last few years many new D, Ds, charmonium, and charmed baryon excited states have been discovered. Some of these states were not expected theoretically; their masses, widths, quantum numbers, and decay modes did not fit the existing spectroscopic classification, which was based mostly on potential model calculations. The theoretical models have been improved and new approaches have been developed to explain the data; the possibility of a non-quark-antiquark interpretation of these states has also been widely discussed. To begin, a short overview of theoretical models used to describe charm spectroscopy will be presented. Then, recent results on excited D and Ds meson production will be reported. The specific behaviour of the DsJ mesons will be discussed. A significant part of this talk will be devoted to charmonium spectroscopy. Although the nature of the newly discovered charmonium resonances is not yet fully understood, the X(3872) and Y(4260) resonances are interpreted as molecular or hybrid states in most theoretical papers. If this interpretation is confirmed by future measurements, it will have a revolutionary impact on particle physics. In the last part of the talk recent results in charm baryon spectroscopy will be reported.

  15. Space spectroscopy

    SciTech Connect

    Krupa, Tyler J.

    2000-02-01

    Los Alamos researchers have developed a technique to determine the composition of rock samples despite weather-induced mineral varnish deposited on the rocks. Using laser-induced breakdown spectroscopy (LIBS), the researchers determined the true elemental composition of a Mojave Desert rock sample with a thick weather-induced deposit on it. (AIP) (c)

  16. Quantitative Mineralogical Characterization of Oregon Erionite

    NASA Astrophysics Data System (ADS)

    Dogan, A.; Dogan, M.; Ballirano, P.

    2006-12-01

    Erionite has been classified as Group-I Human Carcinogen by the IARC Working Group. Fibrogenetic potential of erionite varies from low to high yield of mesothelioma. This may require quantitative characterization of physicochemical properties of erionite before any experimental design. The toxicity of the mineral is such that quantitative characterization of erionite is extremely important. Yet, often the erionite specimens were incompletely or incorrectly characterized throwing doubt on the results of the work. For example, none of the Turkish erionite published until recently had balance error (E%) less than 10%, and Mg cation of the type specimen of erionite-Ca from Maze, Niigita Prefecture, Japan is more than 0.8. In the present study, erionite sample near Rome, Oregon have been quantitatively characterized using powder x-ray diffraction, Reitveld refinement, scanning electron microscopy, energy dispersive spectroscopy, inductively coupled plasma - mass spectroscopy, and Massbauer spectroscopy. The cell parameters of the erionite-K from Oregon is computed as a=13.2217(2) and c=15.0671 ; chemical composition of the erionite as major oxides, rare earth elements and other trace elements, are characterized quantitatively. Crystal chemistries of the erionite are computed based upon the quidelines of the IMAA zeolite report of 1997.

  17. Quantitative determination of two polymorphic forms of imatinib mesylate in a drug substance and tablet formulation by X-ray powder diffraction, differential scanning calorimetry and attenuated total reflectance Fourier transform infrared spectroscopy.

    PubMed

    Bellur Atici, Esen; Karl??a, Bekir

    2015-10-10

    Imatinib has been identified as a tyrosine kinase inhibitor that selectively inhibits the Abl tyrosine kinases, including Bcr-Abl. The active substance used in drug product is the mesylate salt form of imatinib, a phenylaminopyrimidine derivative and chemically named as N-(3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-4-methylphenyl)-4-((4-methylpiperazin-1-yl) methyl)-benzamide methanesulfonic acid salt. It exhibits many polymorphic forms and most stable and commercialized polymorphs are known as ? and ? forms. Molecules in ? and ? polymorphic forms exhibit significant conformational differences due to their different intra- and intermolecular interactions, which stabilize their molecular conformations and affect their physicochemical properties such as bulk density, melting point, solubility, stability, and processability. The manufacturing process of a drug tablet included granulation, compression, coating, and drying may cause polymorphic conversions. Therefore, polymorphic content of the drug substance should be controlled during quality control and stability testing. Attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, differential scanning calorimetry (DSC), and powder X-ray diffraction (PXRD) methods were evaluated for determination of the polymorphic content of the drug substance and drug product; and PXRD was the most accurate technique and selected as preferred method and validated. Prior to development of a quantification method, pure ? and ? polymorphs were characterized and used throughout the method development and validation studies. Mixtures with different ratios of ? and ? forms were scanned using X-ray diffractometer with a scan rate of 0.250/min over an angular range of 19.5-21.0 2? and the peak heights for characteristic peak of ? form at 20.5 0.2 2? diffraction angle were used to generate a calibration curve. The detection limit of ? polymorph in ? form imatinib mesylate tablets was found as 4% and the linear regression analysis data for the calibration plots showed good linear relationship with correlation coefficient of 0.992 with respect to relative peak height in the concentration range of 12-75 wt% ? form containing tablet mixtures. The obtained results at each stage of the validation study proved that the method is specific, repeatable, precise and accurate, and could be used for determination of ? polymorph content in tablets produced by using ? polymorph of imatinib mesylate. The developed PXRD quantification method was used to monitor the polymorphic purity of ? form drug substance and corresponding drug products during the quality control analyses and stability studies, and the results indicated that ? form was stable and not converted to ? form during the manufacturing process and stability period. PMID:26099262

  18. Blood analysis by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Enejder, Annika M. K.; Koo, Tae-Woong; Oh, Jeankun; Hunter, Martin; Sasic, Slobodan; Feld, Michael S.; Horowitz, Gary L.

    2002-11-01

    Concentrations of multiple analytes were simultaneously measured in whole blood with clinical accuracy, without sample processing, using near-infrared Raman spectroscopy. Spectra were acquired with an instrument employing nonimaging optics, designed using Monte Carlo simulations of the influence of light-scattering-absorbing blood cells on the excitation and emission of Raman light in turbid medium. Raman spectra were collected from whole blood drawn from 31 individuals. Quantitative predictions of glucose, urea, total protein, albumin, triglycerides, hematocrit, and hemoglobin were made by means of partial least-squares (PLS) analysis with clinically relevant precision (r2 values >0.93). The similarity of the features of the PLS calibration spectra to those of the respective analyte spectra illustrates that the predictions are based on molecular information carried by the Raman light. This demonstrates the feasibility of using Raman spectroscopy for quantitative measurements of biomolecular contents in highly light-scattering and absorbing media.

  19. Blood analysis by Raman spectroscopy.

    PubMed

    Enejder, Annika M K; Koo, Tae-Woong; Oh, Jeankun; Hunter, Martin; Sasic, Slobodan; Feld, Michael S; Horowitz, Gary L

    2002-11-15

    Concentrations of multiple analytes were simultaneously measured in whole blood with clinical accuracy, without sample processing, using near-infrared Raman spectroscopy. Spectra were acquired with an instrument employing nonimaging optics, designed using Monte Carlo simulations of the influence of light-scattering-absorbing blood cells on the excitation and emission of Raman light in turbid medium. Raman spectra were collected from whole blood drawn from 31 individuals. Quantitative predictions of glucose, urea, total protein, albumin, triglycerides, hematocrit, and hemoglobin were made by means of partial least-squares (PLS) analysis with clinically relevant precision (r(2) values >0.93). The similarity of the features of the PLS calibration spectra to those of the respective analyte spectra illustrates that the predictions are based on molecular information carried by the Raman light. This demonstrates the feasibility of using Raman spectroscopy for quantitative measurements of biomolecular contents in highly light-scattering and absorbing media. PMID:18033426

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

    PubMed

    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. PMID:25930088