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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, Bonn University, Wegelerstrasse 12, 53115 Bonn, 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 1.0–2.5 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
2.5 (February 14th, 2013):
- Version 2.5 – changes in comparison to version 2.4:
- The fitting routines have been slightly
re-organised, in order to improve their consistency. Note that the
functionality of XSWAVES is not affected thereby.
- WinRAR archive with all necessary files to run
XSWAVES:
- documentation:
- Modification Log:
- Version
2.4 (February 12th, 2013):
- Version 2.4 – main improvements in comparison to version
2.31:
- XSWAVES is now able to explicitly handle s polarisation of the synchrotron
light. Before p polarisation
had been assumed by default.
- WinRAR archive with all necessary files to run
XSWAVES:
- documentation:
- Modification Log:
- Version
2.31 (
- 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:
- Modification Log:
- Version
2.2 (
- 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 (
- 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.
- WinRAR archive with all necessary files to run
XSWAVES:
- documentation:
- Modification Log:
- Version
1.1 (
- WinRAR archive with all necessary files to run
XSWAVES:
- Modification Log:
- Version
1.0 (
- 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.
- WinRAR archive with all necessary files to run
XSWAVES:
- documentation:
O.
Bauer, 12.02.2013