Characterization of aluminosilicate zeolites by UV Raman spectroscopy

A series of aluminosilicate zeolites are characterized by UV Raman spectroscopy for the first time, and UV Raman spectra of various zeolites give strong and clear bands with high resolution, while conventional Raman spectra of these zeolites are difficult to obtain because of a strong background fluorescence. Additionally, these zeolites show several new bands in UV Raman spectroscopy. A summary of these UV Raman spectra over various zeolites suggests that the bands at 470-530, 370-430, 290-410, and 220-280 cm(-1) can be assigned to the bending modes of 4-, 5-, 6-, and 8-membered rings of aluminosilicate zeolites, respectively. Furthermore, it is found that the band intensity of zeolites in UV Raman spectroscopy is dependent on the Si/Al ratio. Moreover, the UV Raman spectra of crystallization, for zeolite X at various times show that, in the initial stage of crystallization, the 4-membered rings (510 cm(-1)) interconnect each other to form beta -cages with 6-membered rings (390 cm(-1)), which further crystallize to zeolite X. (C) 2001 Elsevier Science B.V. All rights reserved.

Interpreting Analytical Spectra with Evolutionary Computation

Rowland, J.J. (2002) Interpreting Analytical Spectra with Evolutionary Computation. In: Fogel, G.B. and Corne, D.W. (eds), Evolutionary Computation in Bioinformatics. Morgan Kaufmann, San Francisco, pp 341--365, ISBN 1-55860-797-8

Indium tin oxide refractometer in the visible and near infrared via lossy mode and surface plasmon resonances with Kretschmann configuration

The following article appeared in Torres, V., Beruete, M., Del Villar, I., & Sánchez, P. (2016). Indium tin oxide refractometer in the visible and near infrared via lossy mode and surface plasmon resonances with Kretschmann configuration. Applied Physics Letters, 108(4), doi:10.1063/1.4941077, and may be found at http://dx.doi.org/10.1063/1.4941077.

Visible Volume: a Robust Measure for Protein Structure Characterization

We propose a new characterization of protein structure based on the natural tetrahedral geometry of the β carbon and a new geometric measure of structural similarity, called visible volume. In our model, the side-chains are replaced by an ideal tetrahedron, the orientation of which is fixed with respect to the backbone and corresponds to the preferred rotamer directions. Visible volume is a measure of the non-occluded empty space surrounding each residue position after the side-chains have been removed. It is a robust, parameter-free, locally-computed quantity that accounts for many of the spatial constraints that are of relevance to the corresponding position in the native structure. When computing visible volume, we ignore the nature of both the residue observed at each site and the ones surrounding it. We focus instead on the space that, together, these residues could occupy. By doing so, we are able to quantify a new kind of invariance beyond the apparent variations in protein families, namely, the conservation of the physical space available at structurally equivalent positions for side-chain packing. Corresponding positions in native structures are likely to be of interest in protein structure prediction, protein design, and homology modeling. Visible volume is related to the degree of exposure of a residue position and to the actual rotamers in native proteins. In this article, we discuss the properties of this new measure, namely, its robustness with respect to both crystallographic uncertainties and naturally occurring variations in atomic coordinates, and the remarkable fact that it is essentially independent of the choice of the parameters used in calculating it. We also show how visible volume can be used to align protein structures, to identify structurally equivalent positions that are conserved in a family of proteins, and to single out positions in a protein that are likely to be of biological interest. These properties qualify visible volume as a powerful tool in a variety of applications, from the detailed analysis of protein structure to homology modeling, protein structural alignment, and the definition of better scoring functions for threading purposes.

Infrared spectra of C2H2 under jet-cooled and para-H2 matrix conditions

In spectra of jet-cooled C2H2 recorded with an FTIR spectrometer, the ν5, ν4 + ν5, ν3 and ν2 + ν4 + ν5 bands all exhibit an intensity distribution corresponding to ∼6 K for rotation, with no evidence of nuclear spin conversion. Spectra of C2H2 isolated in solid p-H2 show no evidence of rotation of C2H2. The strong interaction between ν3 and ν2 + ν4 + ν5 in the gas phase is diminished in solid p-H2. Lines associated with dimer, trimer and tetramer of C2H2 are identified. Spectral features characteristic of solid state acetylene are observed under jet-cooled conditions. © 2007 Elsevier B.V. All rights reserved.

Operational retrieval of trace gases concentrations from IASI spectra

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Operational retrieval of trace gases concentrations from IASI spectra

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Instrument independent diffuse reflectance spectroscopy.

Diffuse reflectance spectroscopy with a fiber optic probe is a powerful tool for quantitative tissue characterization and disease diagnosis. Significant systematic errors can arise in the measured reflectance spectra and thus in the derived tissue physiological and morphological parameters due to real-time instrument fluctuations. We demonstrate a novel fiber optic probe with real-time, self-calibration capability that can be used for UV-visible diffuse reflectance spectroscopy in biological tissue in clinical settings. The probe is tested in a number of synthetic liquid phantoms over a wide range of tissue optical properties for significant variations in source intensity fluctuations caused by instrument warm up and day-to-day drift. While the accuracy for extraction of absorber concentrations is comparable to that achieved with the traditional calibration (with a reflectance standard), the accuracy for extraction of reduced scattering coefficients is significantly improved with the self-calibration probe compared to traditional calibration. This technology could be used to achieve instrument-independent diffuse reflectance spectroscopy in vivo and obviate the need for instrument warm up and post∕premeasurement calibration, thus saving up to an hour of precious clinical time.

Calibrating single-ended fiber-optic Raman spectra distributed temperature sensing data.

Hydrologic research is a very demanding application of fiber-optic distributed temperature sensing (DTS) in terms of precision, accuracy and calibration. The physics behind the most frequently used DTS instruments are considered as they apply to four calibration methods for single-ended DTS installations. The new methods presented are more accurate than the instrument-calibrated data, achieving accuracies on the order of tenths of a degree root mean square error (RMSE) and mean bias. Effects of localized non-uniformities that violate the assumptions of single-ended calibration data are explored and quantified. Experimental design considerations such as selection of integration times or selection of the length of the reference sections are discussed, and the impacts of these considerations on calibrated temperatures are explored in two case studies.

UV, visible and near-IR spectroscopy of atmospheric species

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A new method based on Markov chains for deriving SB2 orbits directly from their spectra

info:eu-repo/semantics/published

Vibration-rotation pattern in acetylene. II. Introduction of Coriolis coupling in the global model and analysis of emission spectra of hot acetylene around 3 microns

This paper was selected by the editors of the Journal of Chemical Physics as one of the few of the many notable JCP articles published in 2009 that present ground-breaking research

Vibration-rotation pattern in acetylene: Introduction of Coriolis coupling in the global model and analysis of emission spectra of hot acetylene around 3 µm

info:eu-repo/semantics/nonPublished