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Re: New data name _exptl_absorpt.special_details

I agree with Herbert.  Don't see a problem with this.  Regards, John
On 8/3/21 6:21 AM, Herbert J. Bernstein via coreDMG wrote:> Harmless to add it, a problem if you don't.  Sounds like a good idea to add it.> > On Mon, Aug 2, 2021 at 11:02 PM James H via coreDMG <coredmg@iucr.org <mailto:coredmg@iucr.org>> wrote:> >     Dear Core DMG,> >     Antanas Vaitkus has discovered that _exptl_absorpt_special_details has never been defined in an official dictionary although it>     appears over 1000 times in the Crystallographic Open Database. There is an obvious use case, as shown in a "SHELX for neutrons">     tutorial that contains an example using this tag to record how absorption values for neutrons are calculated. Antanas'>     description of the issue can be read at https://github.com/COMCIFS/cif_core/issues/234>     <https://github.com/COMCIFS/cif_core/issues/234> , and the slide show with example of use of this tag is at>     https://chemistry.harvard.edu/files/chemistry/files/tutorial_using_shelx_for_neutrons.pdf>     <https://chemistry.harvard.edu/files/chemistry/files/tutorial_using_shelx_for_neutrons.pdf>> >     Note that the dictionary already defines a tag _exptl_absorpt_process_details, which is defined as> >          Description of the absorption correction process applied to the>          measured intensities. A literature reference should be supplied>          for psi-scan or multi-scan techniques.> >     As Antanas notes, many of those 1000 files include values both for this data name as well as _exptl_absorpt_special_details,>     meaning that this is not a coding mistake.> >     Please comment on whether or not you agree with this data name being added to the core dictionary. I believe the definition is>     self-evident, along the lines of "Information not covered by other data names in the exptl_absorpt category, for example,>     details of the calculation of the absorption correction factor mu". Please note that silence means that you consent to the data>     name being added!> >     Of course, we would rather not be playing catch-up with definitions, as we are in this case, so I would encourage any of you who>     see a deficit in our suite of definitions to take the lead in discussing adding them to the dictionaries. I'd also note that>     commandeering a data name in the core CIF namespace in this way is undesirable, as it could lead to complete breakdown in our>     processes (such as they are) and lack of clarity on the meaning of data names in a given CIF file. Fortunately this seems to be>     an isolated case.> >     thanks,>     James.>     -- >     T +61 (02) 9717 9907>     F +61 (02) 9717 3145>     M +61 (04) 0249 4148>     _______________________________________________>     coreDMG mailing list>     coreDMG@iucr.org <mailto:coreDMG@iucr.org>>     http://mailman.iucr.org/cgi-bin/mailman/listinfo/coredmg <http://mailman.iucr.org/cgi-bin/mailman/listinfo/coredmg>> > > _______________________________________________> coreDMG mailing list> coreDMG@iucr.org> http://mailman.iucr.org/cgi-bin/mailman/listinfo/coredmg> 
-- John WestbrookRCSB, Protein Data BankRutgers, The State University of New JerseyInstitute for Quantitative Biomedicine at Rutgers174 Frelinghuysen RdPiscataway, NJ 08854-8087e-mail: john.westbrook@rcsb.orgPh: (848) 445-4290 Fax: (732) 445-4320_______________________________________________coreDMG mailing listcoreDMG@iucr.orghttp://mailman.iucr.org/cgi-bin/mailman/listinfo/coredmg

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