Additional fast-track definitions for Core 2.4.2

Mon Apr 18 17:20:57 BST 2011

I also vote in favor of the five new definitions.
Ralf

>________________________________
>From: Brian McMahon <bm at iucr.org>
>To: comcifs at iucr.org
>Sent: Sunday, April 17, 2011 9:52 AM
>Subject: Additional fast-track definitions for Core 2.4.2
>
>Dear COMCIFS colleagues
>
>If you are wondering about the delay in publishing the recent round of
>updates to the Core dictionary, this is because, in implementing the
>recently approved changes, I discovered a number of other "fast-track"
>proposals that were overlooked, owing to an early misunderstanding
>between myself and James Hester regarding the mechanism of the approval
>process. I have subsequently asked the core dictionary management
>group to review and accept these proposals, and I now ask voting
>members of COMCIFS to complete the process by indicating their
>approval - or, of course, reservations or other comments.
>
>I shall be on vacation for the next week, but if the relevant approvals
>are received during that time, should be in a position to bundle
>these changes along with the others and release version 2.4.2 of the
>core within a few days of my return.
>
>The relevant items are
>  _database_code_COD
>  _chemical_identifier_inchi
>  _chemical_identifier_inchi_version
>  _chemical_identifier_inchi_key
>  _diffrn_radiation_wavelength_details
>
>Full details for each proposal may be found at
>  http://www.iucr.org/resources/cif/dictionaries/new-item/cif_core
>but I'll repeat the salient points below.
>
>I apologise again for this oversight; it is not a good advertisement
>for the "fast-tracking" process; but the fault is entirely mine.
>
>I vote in favour of all five of the proposed new definitions.
>
>Best regards
>Brian
>
>Further details of the proposed definitions:
>
>------------------------------------------------------------------------------
>
>_database_code_COD
>
>Definition:
>
>Identification code assigned by Crystallography Open Database (COD).
>
>Example:
>    
>
>Category: database
>
>An identifier of the structure as assigned by the Crystallography Open
>Database. This was requested by Saulius Grazulis by analogy with existing
>database identifiers such as _database_code_CSD for the Cambridge 
>Structural
>Database.  
>
>------------------------------------------------------------------------------
>
>_chemical_identifier_inchi
>
>Definition:
>
>The IUPAC International Chemical Identifier (InChI) is
>a textual identifier  for chemical substances, designed 
>to provide a standard and human-readable way to 
>encode molecular information and to facilitate the
>search for such information in databases and on the
>web.
>
>Example:
>'InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1'
>codeine
>
>Category: chemical
>
>------------------------------------------------------------------------------
>
>_chemical_identifier_inchi_version
>
>Definition:
>
>Version of the InChI standard.
>
>Example:
>1.02     
>
>Category: chemical
>
>InChI is a changing standard. It is necessary to track the current version
>in order to parse it correctly.
>
>------------------------------------------------------------------------------
>
>_chemical_identifier_inchi_key
>
>Definition:
>
>The 25-character hashed version of the full InChI (IUPAC
>International Chemical Identifier), designed to allow for
>easy web searches of chemical compounds.
>
>Example:
>InChIKey=OROGSEYTTFOCAN-DNJOTXNNBG     codeine
>
>Category: _chemical_identifier_inchi_key
>
>The InChIKey is a 25-character hashed version of the full InChI, designed 
>to
>allow for easy web searches of chemical compounds. InChIKeys consist of 14
>characters resulting from a hash of the connectivity information of the
>InChI, followed by a hyphen, followed by 8 characters resulting from a hash
>of the remaining layers of the InChI, followed by a single character
>indicating the version of InChI used, followed by single checksum 
>character.
>There is a finite, but very small probability of finding two structures 
>with
>the same InChIKey. However the probability for duplication of only the 
>first
>block of 14 characters has been estimated as one duplication in 75 
>databases
>each containing one billion unique structures; such duplication therefore
>appears unlikely at present. Further information on the InChIKey is
>available at http://www.iupac.org/inchi/release102.html. 
>
>------------------------------------------------------------------------------
>
>_diffrn_radiation_wavelength_details
>
>Definition:
>
>Information about the determination of the radiation wavelength that is not
>conveyed completely by an enumerated value of
>_diffrn_radiation_wavelength_determination.
>
>Example:
>    
>
>Category: diffrn_radiation_wavelength
>
>
>
>Any other attributes suggested by the submitter are listed here:
>
>_type                        char
>   _list                        both
>   _list_reference            '_diffrn_radiation_wavelength_id'
>
>
>When adding the recently approved 
>_diffrn_radiation_wavelength_determination
>to the core dictionary, it was noticed that the suggested definition for
>this new data name was:
>
>The method of determination of incident wavelength. 
>Further information may be provided in _diffrn_radiation_special_details
>
>However, _diffrn_radiation_special_details does not exist. This data name 
>is
>suggested in order to fulfil that role; note that as a member of this
>category it would necessarily be looped if there are multiple wavelengths
>listed. An alternative (or perhaps complementary) approach would be to
>create a "scalar" _diffrn_radiation_details item in the parent category.
>
>------------------------------------------------------------------------------
>_________________________________________________________________________
>Brian McMahon                                       tel: +44 1244 342878
>Research and Development Officer                    fax: +44 1244 314888
>International Union of Crystallography            e-mail:  bm at iucr.org
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>
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