Re: [sdpd] Automatic peak position hunting

[Armel Le Bail <armel...@fluo.univ-lemans.fr>]

Leonid wrote :

>I, personally, prefer manual peak hunting . the most safe and
>reliable one. Of course, it takes time (about 5-15 min for  Kalpha2 stripping, 
>proper smoothing, calculation of 2-nd derivative curve and mouse clicking) but
>it may allow to avoid problems with false or unresolved peaks in the process of 
>cell determination.

I certainly agree with you. Thanks a lot.
Powder patterns have still to be scrutinized manually and visually, at all
steps of a complete SDPD. A human expert is still the best at this exercise.

EXPO is looking maybe the more accomplished expert system in 
SDPD,  including indexing, intensity extraction, direct methods,
location of polyhedra, Rietveld refinement. There is still not peak
hunting inside (to my knowledge). And we may say that people 
prefer to use a different Rietveld program than the included facility.

It is very probable that one or several complete systems will exist
in the 5 next years. Lachlan will push a lot in that direction, I am
sure, if CCP14 is reconducted. Let us hope that they will not be 
commercial (I excluded the CERIUS2 system, absolutely not 
affordable for a normal academic researcher !). Nevertheless, 
human eyes will have to control every steps, I guess, and the
zoom function will be one of the more used in these expert
programs for checking particular details on the patterns.

Best,

Armel Le Bail
http://www.cristal.org/course/


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