Powder X-ray Diffraction Search-Match Round Robin (SMRR) - 2002

L. Cranswick l.m.d.cranswick at dl.ac.uk
Thu May 2 10:52:29 EST 2002


(if not of direct interest, can you please consider
forwarding on to colleagues and/or students who may
want to submit)

To compare the effectiveness of the various: i) phase identification
search-match programs; ii) methods; and iii) custom and commercial
powder diffraction databases; an internet based international 
Powder X-ray Diffraction Search-Match Round Robin (SMRR) 2002 
has been created.


The Search-Match Round Robin starts as of the 2nd of May 2002 and 
finishes on June 30th 2002.  The 4 data sets are in various formats
which should allow easy loading into your analysis software of 
preference (Bruker RAW, Philips RD, ASCII Column, DBW/Fullprof, GSAS, 
CPI and UXD).   The last two weeks of the round robin provides the 
chemistry and other information for those who require this as 
minimum starting information.  (initially only the raw data and 
following base information is provided):

  Sample 1: mineral sample from a geologist
  Sample 2: synthesis from a laboratory chemist
  Sample 3: organic from a pharmaceutical engineer
  Sample 4: inorganic industrial processing plant sample


Results (phases identified and which method used to identify
each phase - e.g., search-match program X, Fink index, PDF2 CD-ROM, 
research experience) preferably including a screen image of the 
software incorporating the results (if relevant to the methods use)
are to be Emailed to:

  Jean-Marc Le Meins at JM.Le_Meins at univ-mulhouse.fr

All participants are anonymous and all responses are given a 
receipt number so they can see their own results in comparison
to all the others.  

Visit one of the following Web sites for more details and for
downloading the round robin data:


CCP14 mirrors:
UK: http://www.ccp14.ac.uk/ccp/web-mirrors/armel/smrr/
US: http://ccp14.semo.edu/ccp/web-mirrors/armel/smrr/
CA: http://ccp14.sims.nrc.ca/ccp/web-mirrors/armel/smrr/
AU: http://ccp14.minerals.csiro.au/ccp/web-mirrors/armel/smrr/


Thank you from the organisers:

Jean-Marc Le Meins : JM.Le_Meins at univ-mulhouse.fr 
                         (Universite Mulhouse et de Colmar, France)

Lachlan Cranswick : l.m.d.cranswick at dl.ac.uk   
                         (CCP14 Project, Birkbeck University of London, UK)

Armel Le Bail : alb at cristal.org                  
                         (Universite du Maine, France)

Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
  Birkbeck University of London and Daresbury Laboratory 
Postal Address: CCP14 - School of Crystallography,
                Birkbeck College,
                Malet Street, Bloomsbury,
                WC1E 7HX, London,  UK
Tel: (+44) 020 7631 6850   Fax: (+44) 020 7631 6803
E-mail: l.m.d.cranswick at dl.ac.uk    Room: B091
WWW: http://www.ccp14.ac.uk/

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