Organic and Pharmaceutical Subcommittee Agenda and Minutes

Organic & Pharmaceutical Subcommittee Minutes
Wednesday, 16 March 2005
International Centre Headquarters
Conference Room A
2:00 - 3:00 pm
Fred Wireko, Chairperson

1. Call to Order and Opening Comments - F. Wireko
F. Wireko introduced himself as a new subcommittee chairperson. He welcomed new members and potential new members.

2. Appointment of Minutes Secretary
F. Wireko appointed F. Needham as the Minutes Secretary.

3. Roll Call and Attendance
F. Wireko circulated the attendance sheet and requested all attendees to sign their names.

4. Approval of Minutes, 2004
F. Wireko announced that the details of the minutes are on the ICDD website. The 2004 Organic & Pharmaceutical Subcommittee Minutes were voted upon and approved at this meeting.

5. Board of Directors' Liaison Report - T. Blanton
T. Blanton reported that there was nothing to report from the Board of Directors.

6. Subcommittee Charter Overview and Responsibilities
F. Wireko stated that ICDD has a well defined charter for this subcommittee. Basically, this subcommittee wants to provide technical support for all ICDD products. We should work on increasing the number of users of ICDD products, especially among the ICDD members. We will form task groups in this meeting to address some of the issues, including this one.

7. Status of PDF-4/Organics - S. Kabekkodu
S. Kabekkodu gave a report on the editorial wrap up for the CSD calculated patterns in the organic 2005 release. The PDF-4/Organics has 237,200 CSD calculated patterns. CSD does not store temperature and site occupation factors. The impact of disordered entries is reflected in their newly implemented quality marks for all the calculated patterns. J. Dann asked for clarification about the criteria for warnings issued in the comment section of the database. T. Fawcett gave an example of AZT analysis to show that the warning flag explained the problem caused by the missing hydrogens.

T. Blanton suggested that the reasons for issuing warning flags should be added to the database.

8. Focus Areas and Tasks
F. Wireko provided a list of nine possible tasks. Attendees voted on these tasks and selected three high priority ones to be implemented for the next two years. These three tasks are:
#1. Educating scientists in the use of X-ray analysis of organics & pharmaceuticals.
#2. Developing and optimizing the PDF-4/Organics product for maximum utility for pharmaceutical chemists and chemists in specialty chemicals.
#3. Subfile development: Which ones are needed and are they optimal for fast identifications?
T. Fawcett indicated that amino acids and peptides are possible candidates for subfile categories.
F. Wireko indicated that polymers and intercalates are other possible subfile categories.

9. Task Group Formation
Four volunteers T. Fawcett, C. Foris, S. Kabekkodu, and F. Wireko formed a task group for the education task (task #1-see above).
T. Fawcett suggested that ICDD conduct a workshop at AAPS.
T. Fawcett also suggested having a round-robin for organic X-ray powder diffraction standard material and encouraged attendees to participate.
F. Wireko suggested that ICDD post a web announcement for the round robin sign-ups.

10. Future Focus

11. Other Matters
ICDD currently is utilizing the previous organic and pharmaceutical subcommittee task group results to engage GiA recipients to supply patterns present in Merck and missing in the ICDD databases.

12. Adjournment