PDF Editorial Staff Subcommittee Agenda and Minutes

PDF Editorial Staff Subcommittee
Wednesday, 14 March 2001
Conference Room D
ICDD Headquarters
Chairman - W.F. McClune

Calculated Pattern PowerPoint presentation - S. Kabekkodu

1. Minutes from the March 2000 Meeting
The minutes were approved.

2. Organic Nomenclature - F. Rotella
Many of the grant-in-aid organic and organometallic patterns that F. Rotella has been reviewing are problematic to edit. They are characterized by one chemical name - either IUPAC, common, or a combination of the two - an empirical formula, and no other supporting information (i.e., molecular formula, chemical synthesis, CAS number, etc.). The compound can rarely be found in the Merck Index. This topic was raised at the Grant-in-Aid Committee Meeting and a notice will be sent to grantees that a two-dimensional structure and empirical formula must be submitted on all organic pattern submissions. A copy of F. Rotella's letter to F. McClune regarding this issue is on file at Headquarters.

3. Report on ICSD Duplicate Review
R. Hamilton
D. Hamilton began his review in November 2000. He has reviewed approximately 1,000 patterns. The object of the review is to remove true duplicates from the calculated patterns database and to separate closely matching patterns by retaining distinctive patterns as primary (coded P) and assigning virtually identical patterns to an alternative list (coded A). D. Hamilton first looks at non-ambient conditions with no phase transition (low temperature and/or low pressure set). An ambient pattern comparison (those with the same empirical formulas) was also done. They were sorted by lattice parameters, author, publication source, R-value, and quality mark. There were approximately 50 BaTiO3 patterns in the File. Twenty-five of those had the formula: Ba2CuO(6.008-6.164)Tl(1.792-2.0). A copy of D. Hamilton's overheads is on file at Headquarters.

B. J. Dann
J. Dann is reviewing metals & alloys duplicate patterns. To date, he has examined 600 patterns. 33% have been assigned A's, 11% assigned R's, 16% were non-ambient, and 40% were retained as primary.

C. P. Wallace
P. Wallace reviewed approximately 750 entries. It takes about 2 to 3 hours per sheet, of very careful work, for the review. Care should be taken when applying the P's and A's that cross-referencing is retained since it really does matter to the investigator if he pulls up a pattern coded P to know that additional entries exist in the File.

D. F. McClune
F. McClune has encountered many problems in the calculated patterns database. Some patterns have the same formula and same reference, but different ICSD numbers. There are some instances where the same reference has been abstracted by two different individuals, but have been abstracted differently causing two entries in the file. On the updates, some entries have the same ICSD number, but different information, i.e., one has a source and one didn't.

L. Bernstein would like to see the mineral RDB contain a switch to exclude patterns calculated from the ICSD, since they have been handled so differently.

4. Calculated Patterns - S. Kabekkodu
S. Kabekkodu discussed the progress of the ICSD, CSD and NIST databases.

The ICSD updates (referring only to changes and not additions) are involved and take time and caution to handle because ICSD makes a lot of changes. If a valid crystallographic change has been made, the pattern is recalculated and that particular section is replaced in the master database. Headquarters has completed up through 9801U. There are three more updates to be done. The updates can leave some patterns incorrectly cross-referenced, if the review is incomplete.
S. Kabekkodu has also been working on identifying and correcting existing problematic patterns in the calculated patterns database. Approximately 1,200 patterns had to be recalculated and replaced due to incorrectly reported temperature factors. S. Kabekkodu has also modified the ICSD_TO_PWD program.

114,163 have been calculated successfully, 16,948 were returned with errors, 48,823 will be calculated after editing, POWD12++ failed to process 630, and 26,943 entries are no good.

6,190 references need to be given to the bibliographers for copying and abstracting. 4,480 have been already been given to the bibliographers and 1,847 will be copied at Headquarters. To date, no NIST entries have been calculated. The code to get the NIST input file into POWD12++ is currently being worked on. The Metals & Alloys Task Group requested that they get to see the patterns as they are calculated along with the original references.

Following is a PowerPoint presentation created by S. Kabekkodu detailing the status of the calculated patterns database.

Calculated Pattern PowerPoint presentation - S. Kabekkodu

5. Status of the In-house RDB
V. Bosnic discussed the internal conversion of the master database from a flat-file format to a relational database. SQL Server is being used since Access does not have the capability to handle a database the size of our master database. SQL Server can be easily transferred to a database such as ORACLE should the need arise. The new RDB design is comprised of 22 tables that follow the NBS*AIDS83 fields. The RDB will not have the limitations that exist in a flat-file format. Visual Basic is used for the input forms. This user interface can be easily used with many databases and we would not need to change the input forms if the database changed. V. Bosnic has worked very closely with the data entry operators in creating this new input form.

6. New Business
There was no new business.

7. Adjournment