[sdpd] Seen in Scientific Computing about indexing

[Armel Le Bail <alb...@cristal.org>]

X-Cell heads for the powder

A new algorithm from Accelrys may transform powder diffraction indexing, 
writes David Bradley

http://www.scientific-computing.com/scwjulaug03review_x-cell.html

"The algorithm is robust enough to be able to determine the dominant phase 
of a mixture in the presence of even up to 50 per cent impurity peaks if 
high-quality synchrotron data are available. "

Well, this was demonstrated too for McMaille at ECM21, Durban, last week,
though with such a high percentage of impurity peaks, the correct cell is not
always found at the top position in the list of possible cells.

I was said that D. Louër presented a new DICVOL version at the
DENVER meeting able to cope (for the first time) with impurity lines
as well.

Is a new era for better indexing really starting ? Is the indexing
bottleneck a bad souvenir ? I am not so sure. Things are a bit
improved, certainly, users will have more chance to succeed, but
not 100% chances ;-).

Best,

Armel


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