Deconvolution of Absorption Spectra

Deconvolution of Absorption Spectra
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Contents:

  • EPA1 - Deconvolution of spectra - Google Patents
  • Deconvolution of Absorption Spectra
  • Description
  • Supplementary files

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    EPA1 - Deconvolution of spectra - Google Patents

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    Baseline correction and Deconvolution of Mutil Peaks Using Origin software

    Comments and reviews What are comments? Add a comment. Australian National University. Australian Nuclear Science and Technology Organisation. Flinders University. James Cook University. Macquarie University. The University of Melbourne. If None, use last energy point. If not None, must be a positive integer.

    Deconvolution of Absorption Spectra

    The whiteline parameter is used to exclude the region around the white line in the data from the fit. The large spectral weight under the white line can skew the fit result, particularly in data measured over a short data range. The value is eV units. The order parameter is the order of the Legendre polynomial. Extended XAS data are often better processed with a value of 3 or 4. The order is enforced to be an integer between 1 and 6. This example is the K edge of copper foil, with the result shown in Figure Note that the order of the Legendre polynomial is set to 2 and that the whiteline parameter is set to avoid the large features near the edge.

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    These peaks sit just below the main absorption edge typically, due to metal 4p electrons of a main K edge, and are due to overlaps of the metal d -electrons and oxygen p -electrons, and are often described in terms of molecular orbital theory. To analyze the energies and relative strengths of these pre-edge peaks, it is necessary to try to remove the contribution of the main edge. The main edge or at least its low energy side can be modeled reasonably well as a Lorentzian function for these purposes of describing the tail below the pre-edge peaks.

    Follows the First Argument Group convention, using group members named energy and norm. The value calculated for prepeaks.

    Re: Deconvolution of a spectrum

    For XAFS data measured in fluorescence, a common problem of over-absorption in which too much of the total X-ray absorption coefficient is from the absorbing element. In such cases, the implicit assumption in a fluorescence XAFS measurement that the fluorescence intensity is proportional to the absorption coefficient of the element of interest breaks down. This is often referred to as self-absorption in the older XAFS literature, but the term should be avoided as it is quite a different effect from self-absorption in X-ray fluorescence analysis.

    In fact, the effect is more like extinction in that the fluorescence probability approaches a constant, with no XAFS oscillations, as the total absorption coefficient is dominated by the element of interest. Fortunately, the effect can be corrected for small over-absorption.

    Description

    Haskel [Haskel ] can be used. In order to readily compare XAFS data from different sources, it is sometimes necessary to considert the energy resolution used to collect each spectum.

    Deconvolution of a spectrum

    To be clear, the resolution of an EXAFS spectrum includes contributions from the x-ray sourse, instrumental broadening from the x-ray optics especially the X-ray monochromator used in most measurements , and the intrinsic lifetime of the excited core electronic level.

    For data measured in X-ray fluorescence or electron emission mode, the energy resolution can also includes the energy width of the decay channels measured. For a large fraction of XAFS data, the energy resolution is dominated by the intrinsic width of the excited core level and by the resolution of a silicon double crystal monochromator, and so does not vary appreciably between spectra taken at different facilities or at different times.

    Exceptions to this rule occur when using a higher order reflection of a silicon monochromator or a different monochromator altogether. Resolution can also be noticeably worse for data taken at older first and second generation sources and beamlines, either without a collimating mirror or slits before the monochromator to improve the resolution.

    Supplementary files

    Simple and advanced data analysis at 1 bar and K. Number theory-MIT. Jupin : Spectral properties of system I-deficient mutants of Chlamydomonas reinhardi. Wormeester, A. The second variable in the kernel differs in Eqs. Simpson, D. Sasse and A.

    In addition, high-resolution X-ray fluorescence measurements can be used to dramatically enhance the energy resolution of XAFS spectra, and are becoming widely available. Because of these effects, it is sometimes useful to change the resolution of XAFS spectra.