PDF Editorial Staff Subcommittee Agenda and Minutes

PDF Editorial Staff Subcommittee
Wednesday, 22 March 2006
ICDD Headquarters
Chairman - W.F. McClune

Minutes approved

The minutes from the March 2005 meeting were approved.

Summary of Sunday's Editor Meeting

  • Discussion of F90 SQL by D. Sagnella
  • Subfile definitions
  • Review of Board motions
  • Other matters

Z as an Integer

There was some discussion concerning what happens when Z is not an integer. A review showed about 3000 Z's are not integers. A complaint is that if the Z is not an integer then the empirical formula is not correct. There are also problems with minerals because they often have x or y in the chemical formula which causes AIDS not to generate an empirical formula.

CAS Registry Numbers

T. Fawcett and F. McClune conducted a review of CAS numbers. Out of the selected 100 different materials (selected from Chem. Abstract) only a 13% return of the review of CAS number assignments was produced The registry numbers are a convenient way of tying data types together. The problem is that CAS nomenclature is not the same as IUPAC nomenclature especially for complicated organics. J. Kaduk stated it was a challenge to identify CAS numbers when reviewing grant applications. F. McClune stated the listing was specifically selected from Chem. Abstract journals hoping the nomenclature would be similar and provide a match. J. Kaduk volunteered to look at 10 compound names that failed CAS number assignments.

Atomic Coordinates

S. Kabekkodu stated that headquarters is currently creating a table in CIF format. We are currently using the same tabs that we used in the LPF. ICDD will be notifying the grantees to send the atomic coordinates in a CIF format. At present, V. Bosnic has a program to read in a few different formats submitted by grantees, none of which are CIF. Release 2006 will have 262 atomic coordinates.

New Business - Incommensurate and Modulated Structures

J. Kaduk questioned if incommensurate and modulated structures were discussed on Sunday. He would like a recommendation soon to know when and how headquarters is going to do that. S. Kabekkodu stated that ICSD will make 2 sublattice entries which is not useful and he needs some dialogue from ICSD. E. Antipov volunteered to speak with his collegues and spend some time at ICDD assisting integrating incommensurate structures into the database. The Task Group created includes: F. Rotella, S. Kabekkodu and E. Antipov – F. McClune will assign a Chair. P. Wallace would like an e-mail to go out to members in a newsletter to make other members aware of this Task Group and possibly get additional volunteers.

Handling of Systematic Errors

The first step before implementing systematic error correction is to analyze the test database and evaluate the significance of the systematic error in a search match. The least Square refinement algorithm in NBS*AIDS83 will be modified to correct for systematic error whenever applicable. S. Kabekkodu suggested all the Grant-in-Aid and all the patterns to have diffractometer radius to enable sample displacement correction. When AIDS is rewritten there should be an option to apply these corrections wherever applicable.

New Business - Electronic Editing

L. Bernstein would like to know if there is any thought toward pure electronic editing. He stated a lot of cost could be eliminated (ex. postage, paper, etc.). One problem with everything electronic is copyright issues. Some journals are not permitted by copyright to be scanned. After T. Kahmer's discussion with D. Smith earlier, it was determined that the electronic abstracting created more work on the staff and editors. P. Wallace would like access to AIDS output with some tool offered from headquarters. F. Rotella, P. Wallace, C. Hubbard, B. Mayo volunteered to work on a Task Group to investigate editorial tools for correction of various errors, assigning of prototype structures and search match methods to be used for patterns as they enter the editorial system – F. McClune will assign a Chair.