Technical Committee Agenda and Minutes

TECHNICAL COMMITTEE
APPROVED  MEETING MINUTES
Friday, 22 October 1999
8:00 a.m. - 5:00 p.m.
ICDD Headquarters
Camden R. Hubbard, Chairman
Brian O’Connor, Vice Chairman

WELCOME and APPROVAL OF MINUTES OF MARCH 1999 Chairman
C. Hubbard welcomed participants and explained the reasons for the new forum of the Technical Committee were to allow the BoD to hear about the activities of the subcommittees, to get direction, and to discuss budgetary needs. With the use of the DXC, task groups meet and this is a good place to come together to discuss accomplishments and receive suggestions.

Motion to approve the minutes of the March 1999 Technical Committee Meeting.
B. Snyder
J. Messick
Unanimous

COMMENTS FROM THE INFORMAL MEETING AT DXC Chairman
C. Hubbard summarized the ICDD activities that took place at the DXC. Five subcommittees/task groups met this year – Organics and Pharmaceuticals, X-ray Fluorescence, Ceramics, Metals and Alloys, and X-ray Methods. The general approach was to try to stay away from the DXC technical meetings, but there was some unavoidable overlaps.

REPORTS OF SUBCOMMITTEE AND THEIR TASK GROUPS’ ACTIVITIES GOALS, AND PLANS

Materials Subcommittees

A. Ceramics W. Wong-Ng
W. Wong-Ng presented the mission statement, recent activities, accomplishments, established task groups, international members – current and possible new, and future direction of the Ceramics Subcommittee. She requested travel support, labor costs, and CD-ROMs. Attachments are on file at Headquarters.

B. Minerals J. Post
There are four task groups currently working within this Subcommittee:

  1. PDF Task Group – met in June and reviewed 181 mineral patterns and began the review of the duplicate patterns.
  2. Mineral Group Task Group – met and assigned mineral groups to mineral patterns.
  3. Zeolite Task Group
  4. PDF-3 Clay Project Task Group – proposal from B. Reynolds to collect high quality clay patterns.

C. Metals and Alloys J. Dann
The Metals and Alloys Task Group annually reviews metal and alloy patterns for inclusion in the PDF. Rules have been set for the review of the duplicate patterns. B. Mayo has indexed old metal and alloy patterns and 75% of this project has been successful. The last metals and alloys book was published in 1990. The Metals and Alloys Subcommittee would like to see a computer product that will produce the same sort of search strategies as the last book product. A metals and alloys RDB demo was shown at the DXC. Every six months J. Dann reviews a list of compounds from the Grant-in-Aid Committee to rank them on their importance to the PDF. The ICDD is continuing to fill the gap of missing patterns in the Metals and Alloys File.

D. Organic and Pharmaceutical G. Stephenson
D. Rendle spoke in G. Stephenson’s absence and summarized the activities of the Pharmaceutical and Merck Index Task Groups. Attachments that explain the details of these activities are on file at Headquarters. The Pharmaceutical Task Group participated in the PPXRD Symposium by providing input and G. Stephenson was one of the speakers. Future activities include the work of the two Task Groups, encourage Merck Index and Aldrich to publish PDF numbers, duplicate check of calculated patterns, PSC usage, and to provide input to the next PPXRD symposium.

E. Polymer (proposed) T. Blanton
The Polymer Task Group is currently working under the Organic and Pharmaceutical Subcommittee until the need is assessed as to whether it should become its own subcommittee. S. Murthy from Allied Signal Inc. discussed the activities of the Polymer Task Group, stating that more and more people are using diffraction for QC, problem solving and development. Attachments of this discussion are on file at Headquarters.

Characterization Methods and Tools Subcommittees

F. Electron Diffraction R. Goehner
R. Goehner discussed Kikuchi analysis. The problem with electron data and the PDF is that Kikuchi bands follow F2 and the PDF is one-dimensional. There is a large market for this if we could fix a few things in the PDF. This Subcommittee would like to hold a meeting every year at the M&M meeting to stay in touch with the needs of the electron diffraction community. There is a strong feel that a crystallographic database is necessary. The ICDD is currently working in this area. The Subcommittee would like to have a session at the DXC for the electron diffraction community. Attachments on the Kikuchi analysis discussion are on file at Headquarters.

G. High Pressure and Temperature C. Prewitt
This Subcommittee will soon send a questionnaire via e-mail to find out what people would really like to see in a database. Additional members are currently being sought for this Subcommittee. An attachment is on file at Headquarters.

H. Neutron Diffraction R. VonDreele
No report of activities was reported. C. Hubbard expressed that he is hoping that a group will get together and inform the Technical Committee of their needs.

I. Synchrotron Diffraction R. Dinnebier
A meeting was held last March and activity is beginning in this Subcommittee. Minutes from the March Meeting are on file at Headquarters.

J. X-ray Diffraction S. Misture
This has been an active Subcommittee of late. X-ray Optics, X-ray Reflectivity, High Temperature Diffraction, and Profile Fitting are task groups of this Subcommittee. The High Temperature Diffraction Task Group will probably migrate to the High Pressure and Temperature Subcommittee. S. Misture will try to get a web discussion group set up. J. Cline spoke on a round robin study on profile fitting powder data to determine the uniformity of the technique. Attachments summarizing the task groups activities are on file at Headquarters.

Motion for Headquarters to assist J. Cline in developing a spreadsheet for a round robin to handle data for the Profile Fitting Task Group.
J. Cline
S. Misture
Unanimous

K. X-ray Fluorescence M. Zaitz
This Subcommittee is somewhat new to the ICDD and is still attempting to find its niche. Established task groups are the Database, Education, and Promotional. The mission of this Subcommittee involves a partnership with XRD with commitment to XRF education. An attachment is on file at Headquarters.

Operations

L. Education T. Blanton
The location of the XRD and XRF Clinics should be considered. Insurance becomes an issue when holding Clinics at offsite locations. Suggestions for locations are welcome. The Regional Co-Chairs will provide Headquarters with information regarding meetings in their areas. C. Hubbard is involved with a new X-ray safety standard package and has agreed to forward that to Headquarters once it is completed. One of the Clinic Scholarships was named in memory of Dan Sundeen. There is a past recommendation to make the data sets from the Educational Package available in the web. These data sets are currently only available in QuarkXPress and are being re-keyed. It would be useful if a bibliographer from the ICDD performed an X-ray safety search and included the listing on the ICDD website. It would also be useful if D. Smith’s crystallography software list was posted on the website.

M. Database T. Huang
The mission for the Subcommittee was set in March 1999. The Subcommittee’s goals are to work toward the improvement of the ICDD databases – PDF, FIZ, and CCD. Since this is a new Subcommittee it is important that it does not overlap the other Subcommittee’s activities. A possible role would be to look at database technology, i.e., how to set up a database to handle 2D entries. An attachment summarizing the Subcommittees’ missions and activities is on file at Headquarters.

N. PDF Editorial F. McClune
The PDF Editorial Subcommittee cooperates with other Subcommittees and implements their requests. Consulting Editors, ICDD staff members and a variety of other members comprise the membership of this Subcommittee. The Subcommittee establishes cross-references between the patterns calculated from the ICSD and the experimental patterns, corrects temperature flags and R values, and has also supplied listings of possible duplicates in the calculated patterns database.

O. Computer and Computational

P. Other

  1. Orientation Guides – D. Rendle created an Orientation Guide for New Subcommittee Chairs. These guides were distributed. A copy is on file at Headquarters.
  2. Members of Subcommittees and Task Groups – There is a form on the ICDD website that allows people to sign up for membership to the subcommittees. The web address is www.icdd.com/membership. It is not necessary to be an ICDD member to be on a subcommittee or task group.
  3. Travel support – What is appropriate support for the ICDD to provide to task groups? Feedback on this topic was encouraged.

REPORTS OF REGIONAL CO-CHAIRS

C. Hubbard summarized the purpose of the Regional Co-Chairs. The Co-Chairs are members of the Technical Committee and provide the ICDD with a means for acquiring overseas information relevant to activities of the ICDD. This position has only been in existence for approximately one year. It will probably take a few years for this position to fully develop. Co-Chairs may be used for such activities as assistance with ICDD meetings, building ICDD membership, round robins, etc. Different regions of the world have different needs and requirements, the Co-Chairs should provide the ICDD with input of these needs.

A report was given by each of the following Co-Chairs.

A. China S. Lin
S.F. Lin discussed the activities of his first year as Co-Chair of China which included the first meeting of the ICDD Chinese Regional Committee in November 1998 in Wuhan, China. He also summarized his goals for the next year. A copy of this report is on file at Headquarters.

B. East Pacific Rim H. Toraya
Funding of the Japanese government for the scientific field continues to be poor. There was discussion regarding the translation of journal articles from English to Japanese. B. Snyder stated that the Pauling File is supposed to have its first product released in the summer of 2000. It will probably be a binary collection of data.

C. Europe H. Goebel
H. Goebel stated that he is now working half time, which will allow him more time for ICDD activities. EPDIC is now comparable in size to the DXC. Many special interest groups are formed in Europe.

D. North America C. Hubbard
Since aspects of the DXC had already been discussed, no further discussion took place.

E. Russia E. Antipov
E. Antipov discussed the ICDD regional activities including a meeting in St. Petersburg in June 1999, development of regional lists of diffractionists and centers of research, ICDD membership, and grant proposals as well as the establishment of contacts with X-ray equipment manufacturers and training of diffractionists. He also summarized his goals for the next year. A copy of this report is on file at Headquarters.

F. South America M. Delgado
M. Delgado spoke of activities involving a Powder Diffraction Workshop in Merida, Venezuela that will take place in January 2000. He would also like to establish a mirror site in Merida of the IXAS web pages. A report from M. Delgado is on file at Headquarters.

G. South East Asia B. O’Connor
B. O’Connor defined South East Asia as India, Thailand, Malaysia, Singapore, Indonesia, Australia, and New Zealand. He is not currently concentrating on the Philippines and Southern Africa. This region brings in only about 3% of ICDD sales. That could possibly be brought to 10%. IXAS should put focus on one or two workshops in the region, i.e., Singapore and Malaysia.

Comments from the ICDD Chairman R. Snyder
A new pricing structure will be put in effect with the introduction of the RDB in an attempt to accommodate academic institutions and third world countries. This pricing structure will be on a file that is time-locked and encrypted – good for one year only. The new products will be introduced in the spring with a metals and alloys product. The ICDD is hoping for a big increase in sales with the new pricing structure.

B. Snyder addressed the issue of cross-linking the materials databases and the structure databases. NIST and ICSD have joined forces. The ICDD has an agreement with FIZ that permits the calculatation of powder patterns. The same type of agreement is now in place with Cambridge. Patterns calculated from the CSD will be flowed into the PDF gradually. Currently an agreement with NIST is underway regarding metals and alloys. This agreement will bring the metals structural database of calculated patterns into the PDF and the cross-linkages to the structural data. Initially, there will be 27,000 metal compounds with coordinates and an additional 25,000 metal compounds with structure type specified.

 B. Snyder discussed the current suggested scope of the IXAS. The scope would be as broad as X-ray analysis. IXAS will be an independent electronic corporation. A lengthy discussion on the specifics of IXAS evolved. A copy of the "IXAS Proposal" is on file at Headquarters. B. Snyder would like to be informed of any additional ideas regarding IXAS.

REPORT OF Grant-in-Aid Chairman R. Young

R. Young gave a brief description of the ICDD Grant-in-Aid Program, including the benefits to the grantee and the ICDD, as well as the requirements. The Grant-in-Aid Committee is in the processing of designing a checklist for the grantee to complete. R. Young made a request to the Regional Co-Chairs to assist in increasing the number of grantees.

REPORT ON A FEW ICDD HEADQUARTERS activities

A. Status of Calculated Patterns from FIZ T. Kahmer
The task of calculating patterns from the ICSD has moved from the Science Department to the Database Department. Release 1998 contained more than 37,800 calculated patterns. Release 1999 had an additional 4,220. Release 2000 will contain at least an additional 3,100 calculated patterns. 

B. Relational Database J. Faber
J. Faber presented a demo on the new Metals and Alloys Relational Database.

NEW BUSINESS

A. Solving the Duplicate Pattern Problem F. McClune
F. McClune explained the procedure in process to solve the problem of duplicate patterns in the File. Examples of these printouts are on file at Headquarters. J. Dann defined a duplicate as two phases having the same empirical formula, same space group number, same Z, similar lattice parameter, axial ratio and intensities. There was discussion on the best way to accomplish this task and the following motions were passed. 

Motion for the ICDD editorial department to contract with qualified experts to address the problem of duplicate calculated patterns in an expedited manner.
W.Wong-Ng
C. Hubbard
Unanimous

Motion for the ICDD to loan current PDF CD-ROM disks to members of the Calculated Patterns Task Group who have the CD-ROM license a second copy for the period during the review activities.
W. Wong-Ng
C. Hubbard
Unanimous 

B. Budget Proposals for April 2000-March 2001
Each Subcommittee Chair and Regional Co-Chair should get a prioritized list of their budgetary needs to C. Hubbard to allow him to put together the Technical Committee budget for FY 2000/20001.

NEXT TC/SC/TG MEETING DATES

A. Spring Meetings, 27-31 March 2000
Task groups can meet during this week. Subcommittee Chairs need to determine their meeting needs, i.e., time need, room(s) needed, etc.

ADJOURNMENT
Meeting was adjourned at 5:30 p.m.