Dear All,
I think that standardisation is an important topic at the moment- the dawn of
a database of diffraction patterns. If you take a look through the different
formats that GSAS and FULLPROF can accept (I name those only for convenience)
it is a bit of a jungle- I include of course both 2-axis and TOF data. This
situation has been given to us by history and the way that the Rietveld codes
were created and evolved, but it is an unnecessary complication that is easy
to get rid of.
The powder CIF is doubtless the most sensible format for stocking data as it
details all the appropriate experimental conditions (sample holders, cryostat,
oven, etc) and whilst these and other pieces of information can be very
important, they may easily be forgotten when someone submits a data file. What
we need also is a standard set of routines (or programs) that we can all use
to convert data and experimental details to the powder cif format, and from
that to those we wish to use in the refinement. If all software authors have
to do this job the movement to this format will be very slow, and I personally
find it a pain to reinvent the wheel constantly.
Armel, how would you feel about accepting magnetic data? -are you accepting
all waifs and strays (sdf's in French)? :-) Or perhaps Alan, you would prefer
to house them at the ILL.
Sincerely,
-Andrew
>I think also, that is not necessary a
>hard standardization but a few directions like,
>- the data must be an ASCII file.
>- unpublished data may be accepted (these are the cases, for example, of
>good measurements of standards or rare materials) and in this case the
>authors must include in the data file a heading (or footnote) with a
>description of relevant experimental conditions and comments about the
>sample ( that typically presented in a regular paper).
-------------------------------------------
Andrew S. Wills (Dr.)
SPSMS/DRFMC/MDN
Centre D'Etudes Nucléaires de Grenoble
17 Avenue des Martyrs
Cedex 9
Grenoble, 38054
France
email: [EMAIL PROTECTED]
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