Technical Committee Agenda and Minutes

Thursday, 17 March 2005
International Centre Headquarters
Conference Room A
Ray Goehner, Chairman
J. Kaduk, E. Antipov and S. Misture, pro tem

1. Call to Order and Opening Remarks
Jim Kaduk in for Ray Goehner

2. Roll Call and Attendance
On file at headquarters

3. Additions and/or Deletions to the Agenda
No additions or deletions

4. Approval of Minutes
Previous minutes have not yet been submitted to headquarters for posting on
ICDD website.

5. Introduction of Guests – first time attendees were introduced. They were:
Andrew Payzant, Carlos Serge, Davor Balzar, Peter Heaney – absent, Peter Lee
Xiaolong Chen, Martha Davidovich

6. Reports/Presentations of Technical Regional Co-Chairs and International Guests
China – X. Chen
Xiaolong’s presentation included a list of the 15 ICDD members in mainland China, academic organizations associated with X-ray diffraction, ICDD-related past and possible future activities – including an ICDD Workshop.

Newly Independent States – E. Antipov
Evgeny’s presentation included discussion on ICDD Workshops, Grant-in-Aid, meetings, and upcoming plans including an effective marketing agreement between ICDD Sinus Theta and Burevestnik.

Other Activities – J. Kaduk gave a broad overview of other regional activities
South America – J. Delgado – SARX meeting
Indian Ocean Rim – G.V. Subba Rao – Booth planned scheduled
European Community – EPDIC – Prague in September 2004
United Kingdom – BCA meeting in the spring – workshop on instrument Calibration

7. Subcommittee Reports and Motions

A. Materials – E. Antipov

Ceramics – P. Zavalij
Motion 1
The Ceramic Subcommittee recommends to the Technical Committee that a sum up to $3,000 be allocated for task group members to attend the ICDD Annual meeting and Ceramic Subcommittee meeting.
21 Yes, 0 No, 2 Abstain. Motion passed.

Motion 2
The Ceramic Subcommittee recommends to the Technical Committee to consider allocation of up to $7000 to support work on the population of subfiles and generation of the property data.
Kaduk requested Zavalij to (be more specific) define the expenditures of the $7K.
22 Yes, 1 No, 2 Abstain. Motion passed.

Metals and Alloys – P. Wallace
No motions
The Metals and Alloys Task Group met this week. M&A Web Page, Virtual Blue
Book, Pearson Symbols, LPF prototype structures, initiating a calculated round
robin, up-to-date on current M&A patterns.

Minerals – A. Roberts for P. Heaney
Competing databases in the public domain were discussed at the meeting.

Motion 1
The Minerals Subcommittee recommends to the Technical Committee that ICDD allocate up to $7K to finance an extended Mineral Task Group meeting for June 2006, to consider corrections to the mineral PDF as proposed by Peter Bayliss.

Background synopsis:
Peter Bayliss has been reviewing the 2001 edition of the Mineral PDF book and has encountered several thousand potential changes which should be corrected in the master PDF. Some examples of these are as follows:

• Chemical formula do not charge balance
• New unit cell and axial ratio data
• Discovery of new mineral groups and isostructural minerals
• New measured density data
• Intensity conversion problems
• Mineral name changes to comply with IMA
• Discovery of duplicate patterns
• Wrong or incomplete experimental conditions
• Corrections and additions to the structure type
• Changes in hkl’s based on new crystal structure information

(The financial allotment is basically to cover the expenses of bringing Peter Bayliss to ICDD from Australia and to extend the normal Mineral Task Group meeting by a couple of days.)

22 Yes, 0 No, 1 Abstain. Motion passed.

Organic and Pharmaceutical – T. Fawcett for F. Wireko
No motions
Nine tasks were voted on at the meeting to determine priority. A Task
Group on education of the use of X-ray diffraction in the pharmaceutical
community was assigned.

Polymers – tba
Did not meet this week.

B. Characterization Methods and Tools – S. Misture

Electron Diffraction – S. Misture for J. Michael
No motions
Discussion of general ideas took place at the meeting.

Non-Ambient Diffraction – A. Payzant
Non-ambient is defined as low and high temperature and pressure.

Motion 1
The Non-Ambient Subcommittee recommends to the Technical Committee that when AIDS is rewritten, consideration should be given to improved handling of systematic errors, for instance, zero point errors, in diffraction data.
22 Yes, 0 No, 4 Abstain. Motion passed.

Motion 2
The Non-Ambient Subcommittee recommends to the Technical Committee that the RBD indicate explicitly the sample conditions including low-temperature, high-temperature, high-pressure, or combinations thereof.
25 Yes, 0 No, 1 Abstain. Motion passed.

Synchrotron Diffraction Methods – P. Lee
Motion 1
The Synchrotron Diffraction Methods Subcommittee recommends to the Technical Committee that a totally web-based submission data system be developed that incorporates the attachment of data in the CIF format.

Associated with each submission will be an automatic verification procedure to inform the submitter as to whether the data are accepted or rejected, and why.
21 Yes, 0 No, 2 Abstain. Motion passed.

Recommendation 1
The SDM Subcommittee strongly encourages the continued development of software to calculate powder patterns with appropriate corrections for sample geometry, absorption, anomalous scattering, and wavelength.

Recommendation 2
The SDM Subcommittee strongly encourages the ICDD to develop an appropriate site pricing policy for national user facilities.

A Task Group to define IUCr dictionary or format was formed.
As a result of the discussion on Recommendation 2, the subcommittee has been
asked to make a recommendation on an appropriate site pricing policy.
The subcommittee (as the synchrotron community) would like someone from
ICDD to visit a synchrotron facility and see how it operates to get a better feeling
for synchrotron work.

X-ray Diffraction Methods – D. Balzar
Motion 1
The X-ray Diffraction Methods Subcommittee recommends to the Technical Committee that a 2-D Detectors Task Group (led by Bob He and Kris Kozaczek) is appointed and charged with assessing how much are collapsed diffraction patterns affected by corrections during a conversion from 2 dimensional to 1 dimensional data set.
22 Yes, 0 No, 3 Abstain. Motion passed.

Motion 2
The X-ray Diffraction Methods Subcommittee recommends to the Technical Committee that the 2-D Detectors Task Group be charged with studying the effects of defocusing on 2 dimensional diffraction patterns.
Motion deferred to subcommittee.
Balzar to speak to Goehner about funding.

Motion 3
The X-ray Diffraction Methods Subcommittee recommends to the Technical Committee that a Raw Data File Format Task Group be formed (led by Peter Zavalij) and charged with proposing a universal raw data file format to manufacturers of diffraction equipment. The Task Group will first consider whether the CIF format, proposed by IUCr, can be utilized for this purpose.
Motion deferred.

X-ray Fluorescence – G. Havrilla
No motions
RFP was worked on this year. In November, an issue was raised about one of the
specifications regarding the proposal. Since then, the proposal has been put on
hold. T. Fawcett recommended that ICDD put compositional data in the database. G. Havrilla will attempt to collect some of this data for ICDD.
Also discussed was educating people (particularly the pharmaceutical community) on X-ray fluorescence. Will work with the Organic and Pharmaceutical and the Education Subcommittees.

C. ICDD Activities
Education – C. Serge
No motions
Task Group to decided if the Subcommittee should recommend advanced

PDF Editorial Staff – F. McClune
No motions

8. New Business
M. Bennett stated that motions made at the Technical Committee are broken into two
categories – request for money or a request for headquarters to do perform tasks. He
wanted to know if setting the priorities on the tasks assigned to headquarters should
be made by this Committee. T. Fawcett responded by briefly describing the ICDD
budget process that includes organizational goals and objectives which helps
determine the priority of projects.

9. Adjournment