CCDC/IUCr journals recommendation 1: Recognition of scientists responsible for data collection

[James Hester]

Dear Natalie and IUCr, do you have any responses to the comments I
initially made so we can finalise this recommendation?

thanks,
James.

On Mon, 9 Mar 2020 at 12:52, James Hester <jamesrhester at gmail.com> wrote:

> For details see the original document attached to
> https://www.iucr.org/__data/iucr/lists/coredmg/msg00345.html
>
> In summary, IUCr Journals and CCDC propose using audit_contact_author
> loops from January 2021 to determine the crystallographer(s) responsible
> for the structures presented in those blocks.
>
> My comments:
>
> (1) While I know there is an ad-hoc practice of using data_global to hold
> information that is relevant to all data blocks within a single file, I
> don't think this practice is actually formalised. So for now I think the
> recommendation can only apply to the data block within which the structure
> is presented, as pointed out in the CCDC response.  Perhaps we could make
> an exception if the CIF makes use of the _audit_link_block mechanism to
> link the global block into the individual structure blocks.
>
> (2) A CIF data block can contain information about anything that has CIF
> data names defined. So if a CIF holds raw data, but no structure,
> audit_author refers to the person collecting the data. If a CIF contains
> both raw data and a structure (e.g. a powder diffraction experiment with
> the resulting solved structure included) then the file was presumably
> produced by the person solving the structure and so audit_author refers to
> them.  So the principle is that "the person responsible for the most recent
> content in the file is the audit_author."   This will be important to
> emphasise for CIF software authors, as it means that they should not by
> default carry forward the contents of _audit_author.
>
> (3) I note that IUCr Journals propose to use both audit_author and
> audit_contact_author, whereas CCDC will use only audit_contact_author.  Is
> there any reason for this discrepancy?  By definition, audit_contact_author
> will always be a single person, whereas more than one person could be
> involved in preparing the data block contents (audit_author).  If there is
> only one, and no audit_contact_author is nominated, then they by default
> become the contact author. If there is more than one, then a contact author
> must be nominated (who is not necessarily one of the audit_authors).  The
> particular chain of logic to be employed here should be clarified for the
> benefit of software and data block authors.
>
> (4) I agree that there is a need for a new loop that allows roles to be
> assigned to authors.  It will need to be a separate category to allow for
> multiple roles for a single author, and would be simple to design but may
> take time to choose the appropriate descriptors. Is there anyone interested
> in taking the initiative on this?  If so, a new thread on this list can be
> started.
>
> Do others have any comments?
>
> James.
> --
> T +61 (02) 9717 9907
> F +61 (02) 9717 3145
> M +61 (04) 0249 4148
>


-- 
T +61 (02) 9717 9907
F +61 (02) 9717 3145
M +61 (04) 0249 4148
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