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Re: [sdpd] determine lattice parameters..
such a mess that one should start comparing softwares with identical data !
daniel
> Hi,
>
> Commercial or Academic software, that is the question.
>
> Round robins are supposed to establish which software
> is efficient. However, this requires that all software
> producers compete, not always the case...
>
> About indexing (determining lattice parameters), the tradition
> to share openly source codes and executables is still in use
> for a large series of programs. Moreover, it is not recommended
> to restrict yourself to the use of only one program. See the
> Indexing Round Robin results there :
> http://www.cristal.org/uppw/benchmarks/
> Note that some manufacturers provide indexing programs
> which are exactly the same as those freely available ones,
> embedded into some Graphical User Iinterface (for example
> X'Pert Highscore Plus from Panalytical, including ITO,
> TREOR, DICVOL and McMaille). If the GUI does not
> seem absolutely essential to you, then grab those academic
> programs for free. Some packages are able to prepare
> data for them (WinPlotr for instance) after peak position
> hunting.
>
> About structure solution now :
> - direct methods : EXPO is freely available and has no
> competitor (it can realize the whole SDPD steps but contains
> only one indexing software : N-TREOR)
> - direct space : FOX (free) was the winner of the SDPD
> 2002 round robin, DASH (commercial) was the 1998
> winner.
>
> About Rietveld refinements :
> GSAS and Fullprof dominate everywhere but in Japan
> where RIETAN is apparently preferred. All three software
> are available for free.
>
> So, the advice is : use exclusively free software for SDPD.
> Yes, they are enough for you.
>
> Nevertheless, for the identification step, you need the ICDD
> products and a search-match software, these being very
> expensive commercial things...
>
> Best wishes,
>
> Armel
>
>
>
> At 13:10 27/09/2006 -0700, you wrote:
>>Dear Armel Le Bail,
>>
>>Firstly, thank you very much for your guide about
>>structure solution from XRPD for Young Scientist like
>>us. I think SDPD is interesting but it is difficult
>>issue I think. Nowadays,
>>I am studying about determine lattice parameters and
>>space group for new organic or parmacy compounds (but
>>just small molecule) so When I searched in internet I
>>have finded some softwares such as Fullprof
>>(free),Checkcell,Crysfire..etc. I think in my
>>studying, first step is correct peak indexing. I use
>>Rigaku X-ray powder diffractometer in research center
>>but I have not a software(commercial) yet. This issue
>>is very important for me and I want to determine
>>lattice parameters and space groups and I want to
>>structure solution of these structures from XRPD ( but
>>not yet maybe future hopefully) so I have a problem I
>>could not decide that how software is the best for me?
>>Commercial Programs ( Rigaku Rietveld program- TEXSAN,
>>Bruker TOPAS..etc.) is essential for me ? or shared
>>softwares (like this free fullprof) is enough for me?
>>If commercial programs good for me, which programs can
>>we buy to our studying?
>>I am looking forward to your response and thank you
>>very much for your intend.
>>
>> Sincerely Yours,
>>
>>Research Asistant Funda Ozkok (Qualified Chemist)
>>Istanbul University
>>Advanced Analysis Laboratuary
>>Avcýlar, Istanbul / TURKEY
>
>
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>
> Yahoo! Groups Links
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--
Daniel Chateigner
Professeur
CRISMAT-ENSICAEN
Bd. M. Juin
14050 Caen, France
http://www.ecole.ensicaen.fr/~chateign/danielc/
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