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[pdDMG] A standard for presenting complex powder results

  • To: pddmg@iucr.org, Matthew Rowles <rowlesmr@gmail.com>, Dave Billing <dave.billing@wits.ac.za>, =?UTF-8?Q?Miguel_Angel_Garc=C3=ADa_Aranda?= <g_aranda@uma.es>, Vaclav Petricek <petricek@fzu.cz>, jrc@ill.eu, AlanCoelho@bigpond.com
  • Subject: [pdDMG] A standard for presenting complex powder results
  • From: James H via pdDMG <pddmg@mailman.iucr.org>
  • Date: Mon, 12 May 2025 18:05:02 +1000
  • Cc: James H <jamesrhester@gmail.com>, Nicola Ashcroft <na@iucr.org>
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Dear all,

A few of us have been ruminating over how to present complex powder diffraction results in CIF. A single data block is unable to contain the multitudes of structures, experimental conditions, or diffraction patterns that might have gone into a single refinement, but there has been no standard prescription for dividing that information between data blocks, which complicates the task of writing software that reads or writes powder CIFs. We've come up with an initial draft of a suggested standard which can be viewed at https://github.com/COMCIFS/comcifs.github.io/blob/main/draft/powder_data_presentation.md .

An issue has been created at https://github.com/COMCIFS/comcifs.github.io/issues/25 to capture feedback and improvements, or replies to this email would also work. Please bear in mind that the contents of emails may be copied to that Github issue and thus become publically available unless requested otherwise, and that replies to pddmg@iucr.org also become public. 

I'd like to suggest one month for comment and discussion, after which (if all is well) this will move via the IUCr pd DMG to become an accepted standard, just in time for inclusion in the next edition of Volume G. Comments relating to clarity of presentation are also most welcome.

Some earlier background discussion on some of the ideas underlying this standard is at https://github.com/COMCIFS/Powder_Dictionary/issues/171.

all the best,
James Hester(COMCIFS Chair).
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