[Cod-bugs] crystal structure deposition

Fri Oct 18 18:00:51 EEST 2024

Dear Paulina,

thank you for a quick response, the changes look great. There is nothing
more you need to do, the rest of the email is of informational nature.

We discussed a bit more with Saulius and decided that it would be worthwhile
to also retain the organisation URL that you originally provided (the 
website is
much more human-readable. However, since currently there are no appropriate
tags for this purpose, I have temporarily placed the URL under the
_[local]_audit_support.funding_organization_url tag. It will be upgraded 
to a proper
tag once the IUCr accepts this tag as official.

Thank you for using the COD!

Sincerely,
Antanas

On 10/18/24 17:49, Paulina Dominiak wrote:
> Thank you for the corrections!
> I've updated my entries.
> Paulina
>
>
> W dniu 18.10.2024 o 14:54, Antanas Vaitkus pisze:
>> Dear Paulina,
>> Dear Saulius,
>>
>> The AUDIT_SUPPORT loop looks great, but I have two minor comments:
>>
>> 1. The _audit_support.award_type cannot be specified as OPUS and must 
>> instead be one
>>     of the 'gift', 'grant', 'contract', 'studentship', 'contract' or 
>> 'other' predefined values  as
>>     defined in [1]. I assume that in this case it is a 'grant'?
>> 2. The _audit_support.funding_organization_doi should be a DOI and 
>> not an URL if possible.
>>     In case of your organisation (Narodowe Centrum Nauki), the DOI 
>> should be
>> https://doi.org/10.13039/501100004281.
>>
>> [1] 
>> https://github.com/COMCIFS/cif_core/blob/d99d2c8c65d9856511e3e34e5486535e950386b9/cif_core.dic#L15679
>>
>> Hope this helps.
>>
>> Sincerely,
>> Antanas
>>
>> On Fri, 18 Oct 2024 at 15:36, Paulina Dominiak 
>> <pdomin at chem.uw.edu.pl> wrote:
>>
>>     Dear Saulius,
>>
>>     I have updated my entries myself. I've added to the .cif the
>>     following:
>>
>>     loop_
>>     _audit_support.id <http://audit_support.id>
>>     _audit_support.funding_organization
>>     _audit_support.funding_organization_doi
>>     _audit_support.award_type
>>     _audit_support.award_number
>>     _audit_support.award_recipient
>>     1 'Narodowe Centrum Nauki' 'https://ror.org/03ha2q922' OPUS
>>     '2020/39/I/ST4/02904' 'P. M. Dominiak'
>>
>>     Seems to be sufficient for my funding agency.
>>
>>     Thank you for you help!
>>
>>     I agree, this should bring you more depositions and in general make
>>     scientific data more open, at least the one generated within the NCN
>>     projects. The only problem is that now all scientific
>>     institutions have
>>     their own scientific data bases, where everything is deposited -
>>     so it
>>     is no so easy to do more sophisticated queries on them.... So it
>>     is one
>>     I preferred to use your COD for .cif deposition.
>>
>>     All the best,
>>
>>     Paulina
>>
>>
>>     W dniu 18.10.2024 o 09:51, Saulius Gražulis pisze:
>>     > On 2024-10-18 10:46, Paulina Dominiak wrote:
>>     >> Thank yo  for quick response.  Yes, you understood me very
>>     well, it
>>     >> is urgent 😉 . I will contact the agency if extra information
>>     in the
>>     >> .cif file only would be enough for time being.
>>     > Great, we'll assist you in high priority with this data deposition
>>     > update; we'll
>>     >> But this will be in general very good solution for Polish
>>     >> crystallographers to have the funding information exposed on
>>     the web
>>     >> page of a given structure. We have now policy to deposit the data
>>     >> under CC0 or CC BY license, which is not fulfilled by CCDC (along
>>     >> with unique identifier, funding info, and scientific article if
>>     >> existing). I will have soon many more such structures to deposit.
>>     > This sounds like a good policy to promote Open science :)
>>     >> Of course I could deposit my cif to any generic data base
>>     (including
>>     >> the one our university is providing), but then it is waste of the
>>     >> information - no one will search there for crystal structures.....
>>     >
>>     > Deposition to the COD does not exclude deposition to other
>>     databases;
>>     > in fact we could even forward the data to your University on your
>>     > behalf if the University would so desire.
>>     >
>>     > But of course COD is a central, long lasting resource (20+
>>     years :)
>>     > where structures will for sure be found now and in the future :)
>>     >
>>     > Sincerely yours,
>>     > Saulius
>>     >
>>     -- 
>>     Prof. dr hab. Paulina M. Dominiak
>>     Group Leader
>>     Electron Density Modelling Group
>>     Laboratory for Structural and Biochemical Research (LBSBio)
>>     Biological and Chemical Research Centre
>>     Department of Chemistry
>>     University of Warsaw
>>     ul. Zwirki i Wigury 101
>>     02-089 Warszawa, Poland
>>     Room: 3.125
>>     E-mail: pdomin at chem.uw.edu.pl
>>     Phone: (48) 22 55 26 714
>>     WWW: http://4xeden.uw.edu.pl
>>
>>     _______________________________________________
>>     Cod-bugs mailing list
>>     Cod-bugs at lists.crystallography.net
>>     http://lists.crystallography.net/cgi-bin/mailman/listinfo/cod-bugs
>>
>>
>>
>> -- 
>> Antanas Vaitkus,
>> Vilnius University,
>> Life Sciences Center,
>> Institute of Biotechnology,
>> room C521, Saulėtekio al. 7,
>> LT-10257 Vilnius, Lithuania
>>
>>
> -- 
> Prof. dr hab. Paulina M. Dominiak
> Group Leader
> Electron Density Modelling Group
> Laboratory for Structural and Biochemical Research (LBSBio)
> Biological and Chemical Research Centre
> Department of Chemistry
> University of Warsaw
> ul. Zwirki i Wigury 101
> 02-089 Warszawa, Poland
> Room: 3.125
> E-mail:pdomin at chem.uw.edu.pl
> Phone: (48) 22 55 26 714
> WWW:http://4xeden.uw.edu.pl

-- 
Antanas Vaitkus,
Vilnius University,
Life Sciences Center,
Institute of Biotechnology,
room C521, Saulėtekio al. 7,
LT-10257 Vilnius, Lithuania
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