IUCr CPD Round Robin on Quantitative Phase Analysis

The CPD-QARR homepage is now located at http://www.iucr.org/resources/commissions/powder-diffraction/projects/qarr

Weighed and Measured Values of Distributed Samples and Data (released on the web, 8th November 1999)

AAARRGGHHHH! - Bruker/Siemens RAW and XDA files had an error during the data conversion. If you grabbed them before January 27th, 1998, grab them again. Thanks to Stephen Hillier of the Macaulay Land Use Research Institute, Aberdeen, UK, the Bruker/Siemens RAW files have been converted from LHPM format using the Siemens XCH program. XDA files were converted from RD files with a revised version of Stefan Krumm's Winfit. Winfit will also now convert Philips RD files to Siemens format without a problem.

Please feel free to grab the relevant information and datafiles

Don't Forget to Press Reload on your browser as you may be seeing an old local Cached Version!

(This will/might be modified and cleaned up - please hassle Lachlan Cranswick (E-mail: l.cranswick@dl.ac.uk) with any problems, complaints or suggestions.)

Read and Grab These Files:

• Letter/Instructions to Participants
• strucs.txt - is a text file with all the relevant structures - obtained from the literature (ASCII File) (except the Pharmaceutical structures which will soon be added)
• cpd-data.res - is the results template for the CPD supplied Standard Data Sets (ASCII File)

Then grab the following Standard Datafile(s) relevant to your analysis and data format below

Formats supported in the two sets of tables (2nd is below the first):

• Binary Philips RD format (Original logged files)
• ASCII GSAS (converted using Convert for DOS)
• ASCII LHPM/RIET7/CSRIET/Koalariet/Fullprof(?) - 10F8 format (Converted using internal CSIRO RDTODAT program)
• ASCII CPI Siroquant format - column format (Converted using CONVERT for DOS)
• ASCII Column format - 2-theta, counts (Converted using CONVERT for DOS)
• Binary Bruker AXS/Siemens RAW format (Converted done by Stephen Hillier using the Siemens XCH program)
• ASCII XDA Rietveld (Converted using Winfit)
• ASCII DBWS Format (Converted using Convert for Windows and VI editor)
• ASCII Rietan Column Format (Converted using PFE editor)
• ASCII Rietan Normal Format (Converted using PFE editor)

Unless otherwise stated, the data files were collected under the following conditions:

• Philips 3020 Goniometer with PW3710 Controller (17.3cm Goniometer Radius).
• Copper Long Fine Focus X-ray Tube set at 40kV and 40mA
• Flat-plate Bragg-Brentano, reflection geometry
• Sample backpacked into standard Philips sample holders
• For non Pharmaceutical Samples: Step Scan from 5 to 150, at 0.02 degree steps and 3 seconds per step
• For Pharmaceutical Samples: Step Scan from 5 to 100, at 0.02 degree steps and 3 seconds per step
• 1 degree divergence slit
• Incident beam Sollers Slit
• Unspun sample
• 0.3mm receiving slit
• Diffracted beam Sollers slit
• 1 degree scatter slit
• Diffracted beam curved Graphite Monochromator
• Proportional Counter

As well as individual files, Powder XRD files are also archived in ZIP, UNIX tar.Z (compress) and UNIX tar.gz (gzip) formats

• ZIP
  • PCs running DOS/MS-Windows: To extract the zipped files, use pkunzip.exe (pkunzip filename.zip) or Winzip (http://www.winzip.com)
• tar.Z compressed files
  • PCs running MS-Windows: To extract the tar.Z files, use Winzip (http://www.winzip.com)
  • UNIX: To extract the tar.Z files, use the command: uncompress -c filename.tar.Z | tar xfBp -
    In theory, the GZIP command can also be used: gzip -cd filename.tar.Z | tar xfBp -
• tar.gz GZIPPED files
  • PCs running MS-Windows: To extract the tar.gz files, use Winzip (http://www.winzip.com)
  • UNIX: To extract the tar.gzZ files, use the command: gzip -cd filename.tar.gz | tar xfBp -
• Thanks go to Shane Youl of CSIRO Mathematical and Information Sciences, with a hand on the UNIX compress, tar and gz command system.

Table 1 (Table 2 is below)

AAARRGGHHHH! - Bruker/Siemens RAW and XDA files had an error during the data conversion. If you grabbed them before January 27th, 1998, grab them again. Thanks to Stephen Hillier of the Macaulay Land Use Research Institute, Aberdeen, UK, the Bruker/Siemens RAW files have been converted from LHPM format using the Siemens XCH program. XDA files were converted from RD files with a revised version of Stefan Krumm's Winfit. Winfit will also now convert Philips RD files to Siemens format without a problem.

Table 2 - DBWS

AAARRGGHHHH! - Bruker/Siemens RAW and XDA files had an error during the data conversion. If you grabbed them before January 27th, 1998, grab them again. Thanks to Stephen Hillier of the Macaulay Land Use Research Institute, Aberdeen, UK, the Bruker/Siemens RAW files have been converted from LHPM format using the Siemens XCH program. XDA files were converted from RD files with a revised version of Stefan Krumm's Winfit. Winfit will also now convert Philips RD files to Siemens format without a problem.