Commission on Powder Diffraction

Archived pages of an IUCr Commission on Powder Diffraction Project[Commission on Powder Diffraction]

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


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.

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









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







 


These pages were constructed as part of an International Union of Crystallography Commission on Powder Diffraction project. They are no longer actively maintained.