Archived pages of an IUCr Commission on Powder Diffraction Project

IUCr CPD Round Robin on Quantitative Phase Analysis

Standard Powder X-ray Diffraction Data Sets - Data Analysis Kit

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

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

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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.

Powder X-ray Diffraction Data Files in Different Formats
To get the File Save As option in Netscape, press the SHIFT key, then click on the desired file
If ASCII files view garbled on Netscape screen, just save them onto your PC or workstation and they should work OK. Warning that some versions of Netscape have been found to corrupt the individual RD and RAW files during download - maybe misinterpreting the files as ASCII files? Solution is to download one of the archive versions instead.
Sample Description	ASCII GSAS	ASCII RIET7/ LHPM/ Koalariet/ Fullprof? (10F8)	ASCII Siroquant CPI (column)	ASCII Column	Binary Bruker AXS/ Siemens RAW	Binary Philips RD	XDA (10F7)
All Zipped	gsas.zip	lhpm.zip	cpi.zip	col.zip	bruker.zip	philips.zip	xda.zip
All tarred and Compressed	gsas.tar.Z	lhpm.tar.Z	cpi.tar.Z	col.tar.Z	bruker.tar.Z	philips.tar.Z	xda.tar.Z
All tarred and GZIPPED	gsas.tar.gz	lhpm.tar.gz	cpi.tar.gz	col.tar.gz	bruker.tar.gz	philips.tar.gz	xda.tar.gz
Sample 1a (simple) Corundum, Fluorite, Zincite	cpd-1a.gss	cpd-1a.dat	cpd-1a.cpi	cpd-1a.prn	cpd-1a.raw	cpd-1a.rd	cpd-1a.xda
Sample 1b (simple) Corundum, Fluorite, Zincite	cpd-1b.gss	cpd-1b.dat	cpd-1b.cpi	cpd-1b.prn	cpd-1b.raw	cpd-1b.rd	cpd-1b.xda
Sample 1c (simple) Corundum, Fluorite, Zincite	cpd-1c.gss	cpd-1c.dat	cpd-1c.cpi	cpd-1c.prn	cpd-1c.raw	cpd-1c.rd	cpd-1c.xda
Sample 1d (simple) Corundum, Fluorite, Zincite	cpd-1d.gss	cpd-1d.dat	cpd-1d.cpi	cpd-1d.prn	cpd-1d.raw	cpd-1d.rd	cpd-1d.xda
Sample 1e (simple) Corundum, Fluorite, Zincite	cpd-1e.gss	cpd-1e.dat	cpd-1e.cpi	cpd-1e.prn	cpd-1e.raw	cpd-1e.rd	cpd-1e.xda
Sample 1f (simple) Corundum, Fluorite, Zincite	cpd-1f.gss	cpd-1f.dat	cpd-1f.cpi	cpd-1f.prn	cpd-1f.raw	cpd-1f.rd	cpd-1f.xda
Sample 1g (simple) Corundum, Fluorite, Zincite (Must do this one)	cpd-1g.gss	cpd-1g.dat	cpd-1g.cpi	cpd-1g.prn	cpd-1g.raw	cpd-1g.rd	cpd-1g.xda
Sample 1h (simple) Corundum, Fluorite, Zincite	cpd-1h.gss	cpd-1h.dat	cpd-1h.cpi	cpd-1h.prn	cpd-1h.raw	cpd-1h.rd	cpd-1h.xda
Sample 2 (preferred orientation) Corundum, Fluorite, Zincite, Brucite (Must do this one)	cpd-2.gss	cpd-2.dat	cpd-2.cpi	cpd-2.prn	cpd-2.raw	cpd-2.rd	cpd-2.xda
Sample 3 (amorphous content) Corundum, Fluorite, Zincite, Glass (Must do this one)	cpd-3.gss	cpd-3.dat	cpd-3.cpi	cpd-3.prn	cpd-3.raw	cpd-3.rd	cpd-3.xda
Sample 4 (microabsorption) Corundum, Magnetite, Zircon	cpd-4.gss	cpd-4.dat	cpd-4.cpi	cpd-4.prn	cpd-4.raw	cpd-4.rd	cpd-4.xda
Synthetic bauxite Gibbsite, Goethite, Boehmite, Hematite, Quartz, Kaolinite, Anatase	bauxite.gss	bauxite.dat	bauxite.cpi	bauxite.prn	bauxite.raw	bauxite.rd	bauxite.xda
Natural granodiorite Major Quartz, Feldspar, Albite, Biotite; lesser Clinochlore, Hornblende; traces of Zircon	granodio.gss	granodio.dat	granodio.cpi	granodio.prn	granodio.raw	granodio.rd	granodio.xda
Pharmaceutical 1 Mannitol, Sucrose, DL-Valine, Starch, Nizatidine	pharm1gr.gss	pharm1gr.dat	pharm1gr.cpi	pharm1gr.prn	pharm1gr.raw	pharm1gr.rd	pharm1gr.xda
Pharmaceutical 2 Mannitol, Sucrose, DL-Valine, Starch, Nizatidine	pharm2gr.gss	pharm2gr.dat	pharm2gr.cpi	pharm2gr.prn	pharm2gr.raw	pharm2gr.rd	pharm2gr.xda
Mannitol	mannitol.gss	mannitol.dat	mannitol.cpi	mannitol.prn	mannitol.raw	mannitol.rd	mannitol.xda
Nizatidine	nizatidi.gss	nizatidi.dat	nizatidi.cpi	nizatidi.prn	nizatidi.raw	nizatidi.rd	nizatidi.xda
Starch	starch.gss	starch.dat	starch.cpi	starch.prn	starch.raw	starch.rd	starch.xda
Sucrose	sucrose.gss	sucrose.dat	sucrose.cpi	sucrose.prn	sucrose.raw	sucrose.rd	sucrose.xda
Valine	valine.gss	valine.dat	valine.cpi	valine.prn	valine.raw	valine.rd	valine.xda
Brucite	brucite.gss	brucite.dat	brucite.cpi	brucite.prn	brucite.raw	brucite.rd	brucite.xda
Corundum	corundum.gss	corundum.dat	corundum.cpi	corundum.prn	corundum.raw	corundum.rd	corundum.xda
Fluorite	fluorite.gss	fluorite.dat	fluorite.cpi	fluorite.prn	fluorite.raw	fluorite.rd	fluorite.xda
Magnetite	magnetit.gss	magnetit.dat	magnetit.cpi	magnetit.prn	magnetit.raw	magnetit.rd	magnetit.xda
Silica/Amorphous	silica.gss	silica.dat	silica.cpi	silica.prn	silica.raw	silica.rd	silica.xda
Yttrium oxide	cpd-y2o3.gss	cpd-y2o3.dat	cpd-y2o3.cpi	cpd-y2o3.prn	cpd-y2o3.raw	cpd-y2o3.rd	cpd-y2o3.xda
Zincite	zincite.gss	zincite.dat	zincite.cpi	zincite.prn	zincite.raw	zincite.rd	zincite.xda
Zircon	zircon.gss	zircon.dat	zircon.cpi	zircon.prn	zircon.raw	zircon.rd	zircon.xda

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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. 

Powder X-ray Diffraction Data Files in Different Formats
To get the File Save As option in Netscape, press the SHIFT key, then click on the desired file
If ASCII files view garbled on Netscape screen, just save them onto your PC or workstation and they should work OK. Warning that some versions of Netscape have been found to corrupt the individual RD and RAW files during download - maybe misinterpreting the files as ASCII files? Solution is to download one of the archive versions instead.
Sample Description	ASCII DBWS/ Fullprof?	ASCII Rietan (Normal)	ASCII Rietan (Column)	ASCII Column	Binary Bruker AXS/ Siemens RAW	Binary Philips RD	XDA (10F7)
All Zipped	dbws.zip	rietan2.zip	rietan.zip	col.zip	bruker.zip	philips.zip	xda.zip
All tarred and Compressed	dbws.tar.Z	rietan2.tar.Z	rietan.tar.Z	col.tar.Z	bruker.tar.Z	philips.tar.Z	xda.tar.Z
All tarred and GZIPPED	dbws.tar.gz	rietan2.tar.gz	rietan.tar.gz	col.tar.gz	bruker.tar.gz	philips.tar.gz	xda.tar.gz
Sample 1a (simple) Corundum, Fluorite, Zincite	cpd-1a.dbw	cpd-1a.int	cpd-1a.int	cpd-1a.prn	cpd-1a.raw	cpd-1a.rd	cpd-1a.xda
Sample 1b (simple) Corundum, Fluorite, Zincite	cpd-1b.dbw	cpd-1b.int	cpd-1b.int	cpd-1b.prn	cpd-1b.raw	cpd-1b.rd	cpd-1b.xda
Sample 1c (simple) Corundum, Fluorite, Zincite	cpd-1c.dbw	cpd-1c.int	cpd-1c.int	cpd-1c.prn	cpd-1c.raw	cpd-1c.rd	cpd-1c.xda
Sample 1d (simple) Corundum, Fluorite, Zincite	cpd-1d.dbw	cpd-1d.int	cpd-1d.int	cpd-1d.prn	cpd-1d.raw	cpd-1d.rd	cpd-1d.xda
Sample 1e (simple) Corundum, Fluorite, Zincite	cpd-1e.dbw	cpd-1e.int	cpd-1e.int	cpd-1e.prn	cpd-1e.raw	cpd-1e.rd	cpd-1e.xda
Sample 1f (simple) Corundum, Fluorite, Zincite	cpd-1f.dbw	cpd-1f.int	cpd-1f.int	cpd-1f.prn	cpd-1f.raw	cpd-1f.rd	cpd-1f.xda
Sample 1g (simple) Corundum, Fluorite, Zincite (Must do this one)	cpd-1g.dbw	cpd-1g.int	cpd-1g.int	cpd-1g.prn	cpd-1g.raw	cpd-1g.rd	cpd-1g.xda
Sample 1h (simple) Corundum, Fluorite, Zincite	cpd-1h.dbw	cpd-1h.int	cpd-1h.int	cpd-1h.prn	cpd-1h.raw	cpd-1h.rd	cpd-1h.xda
Sample 2 (preferred orientation) Corundum, Fluorite, Zincite, Brucite (Must do this one)	cpd-2.dbw	cpd-2.int	cpd-2.int	cpd-2.prn	cpd-2.raw	cpd-2.rd	cpd-2.xda
Sample 3 (amorphous content) Corundum, Fluorite, Zincite, Glass (Must do this one)	cpd-3.dbw	cpd-3.int	cpd-3.int	cpd-3.prn	cpd-3.raw	cpd-3.rd	cpd-3.xda
Sample 4 (microabsorption) Corundum, Magnetite, Zircon	cpd-4.dbw	cpd-4.int	cpd-4.int	cpd-4.prn	cpd-4.raw	cpd-4.rd	cpd-4.xda
Synthetic bauxite Gibbsite, Goethite, Boehmite, Hematite, Quartz, Kaolinite, Anatase	bauxite.dbw	bauxite.int	bauxite.int	bauxite.prn	bauxite.raw	bauxite.rd	bauxite.xda
Natural granodiorite Major Quartz, Feldspar, Albite, Biotite; lesser Clinochlore, Hornblende; traces of Zircon	granodio.dbw	granodio.int	granodio.int	granodio.prn	granodio.raw	granodio.rd	granodio.xda
Pharmaceutical 1 Mannitol, Sucrose, DL-Valine, Starch, Nizatidine	pharm1gr.dbw	pharm1gr.int	pharm1gr.int	pharm1gr.prn	pharm1gr.raw	pharm1gr.rd	pharm1gr.xda
Pharmaceutical 2 Mannitol, Sucrose, DL-Valine, Starch, Nizatidine	pharm2gr.dbw	pharm2gr.int	pharm2gr.int	pharm2gr.prn	pharm2gr.raw	pharm2gr.rd	pharm2gr.xda
Mannitol	mannitol.dbw	mannitol.int	mannitol.int	mannitol.prn	mannitol.raw	mannitol.rd	mannitol.xda
Nizatidine	nizatidi.dbw	nizatidi.int	nizatidi.int	nizatidi.prn	nizatidi.raw	nizatidi.rd	nizatidi.xda
Starch	starch.dbw	starch.int	starch.int	starch.prn	starch.raw	starch.rd	starch.xda
Sucrose	sucrose.dbw	sucrose.int	sucrose.int	sucrose.prn	sucrose.raw	sucrose.rd	sucrose.xda
Valine	valine.dbw	valine.int	valine.int	valine.prn	valine.raw	valine.rd	valine.xda
Brucite	brucite.dbw	brucite.int	brucite.int	brucite.prn	brucite.raw	brucite.rd	brucite.xda
Corundum	corundum.dbw	corundum.int	corundum.int	corundum.prn	corundum.raw	corundum.rd	corundum.xda
Fluorite	fluorite.dbw	fluorite.int	fluorite.int	fluorite.prn	fluorite.raw	fluorite.rd	fluorite.xda
Magnetite	magnetit.dbw	magnetit.int	magnetit.int	magnetit.prn	magnetit.raw	magnetit.rd	magnetit.xda
Silica/Amorphous	silica.dbw	silica.int	silica.int	silica.prn	silica.raw	silica.rd	silica.xda
Yttrium oxide	cpd-y2o3.dbw	cpd-y2o3.int	cpd-y2o3.int	cpd-y2o3.prn	cpd-y2o3.raw	cpd-y2o3.rd	cpd-y2o3.xda
Zincite	zincite.dbw	zincite.int	zincite.int	zincite.prn	zincite.raw	zincite.rd	zincite.xda
Zircon	zircon.dbw	zircon.int	zircon.int	zircon.prn	zircon.raw	zircon.rd	zircon.xda