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XSWAVES – An XSW Data Evaluation Routine for ORIGIN 8

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  • Welcome to the homepage of XSWAVES – An XSW Data Evaluation Routine for ORIGIN 8.  This routine is meant to analyse data which is collected from X-ray Standing Wavefield absorption experiements (XSW) where the intensity of a standing X-ray wavefield is measured at a given site as a function of incident photon energy. The source code is accessible to the users in order to guarantee full transparency of the physics  –  and  inevitable approximations – behind XSWAVES. Click here to see a short introduction to XSWAVES (version 2.0, under its working title: FitXSW …) or here for a more recent description of how XSWAVES computes the exp. data.

 

  • XSWAVES is written in ORIGIN C, OriginPro 8, SR4 and SR6. It is released by:

 

    • Oliver Bauer and Moritz Sokolowski, Institute of Physical and Theoretical Chemistry, University of Bonn, Wegelerstrasse 12, 53115 Bonn, Germany.

 

    • Sergey Subach, Giuseppe Mercurio and Frank Stefan Tautz, Institute of Bio- and Nanosystems (IBN), Institute 3: Institute of Functional Nanostructures at Surfaces (IBN3), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany.

 

  • Click here to subscribe to the XSWAVES newsletter which will keep you informed about new features, releases etc. (and – if  necessary – bugs, of course) of XSWAVES or click here to contact the corresponding author (Oliver Bauer) with any questions on the XSWAVES routine.

 

  • XSWAVES versions 1.0 – 2.2 are ready for use. Downward compatibility to older versions of ORIGIN is not available, upward compatibility has not yet been tested. XSWAVES has been thoroughly tested on synthetic as well as on experimental data and further development/refinement is in progress. A detailed manual is under construction.

 

  • Please see below for details on XSWAVES and its features. Since 2009, several consecutive version of XSWAVES have been released which can be accessed via the links below. The links allow downloads of WinRAR archives which contain all files that are necessary to run XSWAVES. Furthermore, a modification log and template input files are provided; the latter allow test runs of XSWAVES in order to check its performance…

 

  • PLEASE NOTE:         XSWAVES may be used under the following restrictions:

 

1.    The user is required to report any bugs or errors in XSWAVES to the corresponding author (Oliver Bauer).

 

2.    The authors do NOT take any responsibility for the correctness of the results which are obtained with XSWAVES.

 

3.    The authors are to be acknowledged/referenced in all publications which are based on data evaluation with XSWAVES.

 

 

 

  • Version 2.31 (October 29th, 2010):
    • Version 2.31 – main improvements in comparison to version 2.2:
      • The XSW routine has eventually been given a name: XSWAVES – An Data Evaluation Routine for ORIGIN 8.
      • XSWAVES now features a Batch Processing option which can handle 100 and more fits in an automated mode.
      • Quick launch button (incl. automatic compilation) for ORIGIN standard toolbar.
    • WinRAR archive with all necessary files to run XSWAVES:
    • documentation:

 

 

 

  • Version 2.2 (February 10th, 2010):
    • Version 2.2 – improvements in comparison to version 2.0:
      • A new option has been implemented which speeds up the fitting process in those cases where the exp. photon energy scale is strongly shifted with respect to the theoretical expectations: If enabled the energy scale of the theoretical XSW fitting curves is shifted such that the maxima of the experimental and the theoretical curves are aligned (within the experimental error).
    • WinRAR archive with all necessary files to run XSWAVES:
    • Modification Log:

 

 

 

  • Version 2.0 (July 8th, 2009):
    • Version 2 – improvements in comparison to version 1:
      • Parameter Initialisation for the Reflectivity fit has been optimized in order to speed-up the fit.
      • The fitting routines (*.FDF files) for both, the reflectivity as well as the XSW absorption data, have been refurbished such that the overall computation time is reduced by 30%.
      • Several new options have been included – please see modification log.
      • The theoretical curves for both, the Reflectivity as well as the XSW absorption, are now convoluted with a Gaussian and the squared Monochromator reflectivity. The latter mimics the X-ray beam divergence while the earlier resembles substrate mosaicity, e.g.

 

 

 

  • Version 1.1 (July 7th, 2009):

 

 

 

  • Version 1.0 (June 18th, 2009):
    • Version 1: This routine makes use of the NLSF fit engine which is implemented in ORIGIN. For both reflectivity curve and XSW absorption profile, the theoretical curves are convoluted with a Gaussian function - which mimics the experimental broadening due to substrate mosaicity and X-ray beam line width - and fitted to the experimental data. The actual convolution is implemented in the fit by explicit calculation of the overlap integral of theoretical and response function as a function of their relative position on the photon energy scale. Instrumental error weighting (weighting coefficients = 1 / (Delta y)2) can be enabled for the XSW absorption profile fit.

 

 

 

O. Bauer, 01.09.2011