[Ifeffit] Cu oxides spectra

[Barton, David (DG)]

Matt,

As you know I am a strong supporter of such a model compound database.  I am fairly certain that most people that have collected an XAFS spectra have at some point wanted to compare their data with a model compound or two that they didn't have on hand when they collected their data at the beamline.  Not only would such a database help those that need a spectra that they didn't collect, but it would also help those that are attempting to collect model spectra and would like a comparison of data quality with others that have collected spectra on the same compound.

	> I think there are a few important features for such a database:
	>  -  through-the-web uploading and annotating of data, probably
	>     after 'logging on' (as with the FAQ).
	>  -  simple visualization, even if just plotting mu(E).
	>  -  link to crystallographic info.  Say, an atoms.inp.
	>  -  easy searching.
	>  -  either "user comments" added by others (aka Amazon-style 
	>     reviews) or some way to indicate that the data is "good".

These are all excellent features to add to the database.  I especially like the "user comments"/rating  feature, this would be very helpful as the database grows and some spectra are collected on similar compounds.  This would help users find the spectra with the highest data quality as determined by the community.

Other fields that I believe would be of some value in your current model database would be:
	- add separate fields for compound name and elemental composition (should make searching easier for elements)
	- add fields for source of model compound (i.e. purchased from vendor {vendor name, purity, etc} or if synthesized {give journal reference to synthesis procedure})
	- add check box if phase purity has been checked by other analytical methods and add a text field where the user could describe what other techniques were used.
	- add field for which edge was collected (k-edge, L1-edge, etc).
	- under link to crystallographic info you could add a field for Journal Reference to crystal structure.


Hope this helps,
Dave



> -----Original Message-----
> From: ifeffit-bounces at millenia.cars.aps.anl.gov 
> [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf 
> Of Matt Newville
> Sent: Friday, August 19, 2005 12:04 AM
> To: XAFS Analysis using Ifeffit
> Subject: RE: [Ifeffit] Cu oxides spectra
> 
> 
> Hi Dave,
> 
> > Excellent start to a Model compounds XAFS library.
> 
> Well, actually it's close to a decade old. But it *is* still 
> only a start. ;)
> 
> > How can I add data to this collection?  I have collected 
> ~50 reference 
> > spectra and would like to donate them to the world.
> > I believe everyone in the XAFS community could benefit by
> > sharing of reference spectra with one another and I would like
> > to do my part.
> 
> > Do you have a page that I could enter the spectra info and 
> upload the 
> > data?  Or would it be better to create a spreadsheet with 
> the spectra 
> > info and zip up all raw spectra data?  I am willing to format it in 
> > any form that works for you.
> 
> Right now, you can just mail me the spectra and any 
> information you have on them.  I'd prefer them as column data 
> of energy, xmu, and any other channels you might have (i0, a 
> reference foil, etc), and in individual files rather than a 
> spreadsheet.
> 
> I think it's definitely worth looking into re-implementing 
> this Model Data database.  Looking at the code and data I 
> have, I think this is definitely possible, and it does seem 
> like it is time to revisit this idea.
> 
> I think there are a few important features for such a database:
>  -  through-the-web uploading and annotaing of data, probably
>     after 'logging on' (as with the FAQ).
>  -  simple visualization, even if just plotting mu(E).
>  -  link to crystallographic info.  Say, an atoms.inp.
>  -  easy searching.
>  -  either "user comments" added by others (aka Amazon-style 
>     reviews) or some way to indicate that the data is "good".
> 
> Does anyone else have thoughts or suggestions for such a 
> database of model compound data?  Is a database like this 
> worth doing? 
> 
> Thanks,
> 
> --Matt
> 
> 
> 
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