[Cod-bugs] COD and JCPDS card number

[Saulius Gražulis]

Dear Elif,

On 2024-02-22 13:20, ELİF ANT BURSALI wrote:
>
> I need to obtain the COD number or JCPDS card number by using the raw 
> XRD data of a new synthesized substance. Are these two numbers the same?
>
No, they are not. COD and JCPDS (probably you mean PDF, teh Powder 
Diffraction File) are different databases, not related to each other (in 
fact, the PDF is commercial and closed, so we do not even have access to 
it). Correspondingly the identifiers of the two databases are different, 
they are in different name spaces so to speak.
>
> How can I access these  numbers? Can you help me if I send you the raw 
> XRD data of my material?
>
Unfortunately, not. We do not offer a service to process or handle raw 
diffraction data for researchers, at least not at the moment.
>
> I am in a very difficult situation. In order for the article to be 
> published, I need to index the complex with the JCPDS card number. I 
> have quite limited time. I'm sorry for taking up your valuable time. 
> I'm looking forward to your response. Yours sincerely.
>
We do not accept raw powder diffraction traces to the COD. For the data 
to be suitable for COD, one needs to solve the atomic resolution 
structure, refine it (e.g. using the Rietveld method) and the submit to 
the COD both the atomic coordinates of the model and the original 
diffractograms.

The raw powder diffraction data can probably be deposited to the PDF of 
the ICDD (https://www.icdd.com/), but you need to contact them to find 
out what their requirements would be.

Alternatively, you can upload data to a generic repository like Zenodo 
(https://zenodo.org/) and get a DOI for it, but the data will not 
undergo any peer review there and will be harder to find (although it 
will be open).

Sincerely yours,
Saulius

-- 
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lietuva (Lithuania)
mobile: (+370-684)-49802, (+370-614)-36366

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