[Xrays@aps.anl.gov] 2006 XSD Scientific Software Workshop User Survey

[Brian H. Toby]

> 1. What are the limitations of current tools for
>   x-ray data reduction, analysis, modeling, and simulation?

Powder diffraction (Rietveld) software is quite well developed and  
sophisticated, but it has been written with experts as intended  
users, so it tends not to do much input validation and does not do  
much "hand holding". It has not been well integrated into data  
collection on user instruments, so we frequently see the question  
"how do I convert data from instrument X to format Y."

> 2. What additional tools are needed?

The ability to fit models against multiple techniques (EXAFS, NMR,  
Electron microscopy, quantum,...).

>
> 3. How can the existing tools be improved?
>

The programs themselves are monolithic and this limits science. We  
now want modular software so that analysis can be knit together as  
needed by the experiment. Further, existing codes are written in  
Fortran-77, which is very hard now to maintain or expand. It is time  
to think about starting a new analysis package from the ground up.

> 4. What will most affect the scientific impact of your work?

Impacts should be very significant. New codes that designed to be  
used by non-experts will open the technique up to a very wide range  
of users. Ability to work on problems where diffraction data alone  
are inconclusive, but where other physical characterization data can  
be modeled will allow for much new science to be done on very  
complex, on poorly ordered or small crystallites problems that are  
frequently intractable now.

Brian

********************************************************************
Brian H. Toby, Ph.D.                            office: 630-252-5488
Materials Characterization Group Leader, Advanced Photon Source
9700 S. Cass Ave, Bldg. 433/D003             work cell: 630-327-8426
Argonne National Laboratory         secretary (Kristy): 630-252-5453
Argonne, IL 60439-4856         e-mail: brian dot toby at anl dot gov
********************************************************************


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