The ICDD PDF-4 Workshop was held on June 26, 2011 as a pre-conference meeting of the 20th International Conference on the Chemistry of the Organic Solid State (ICCOSS XX), June 25–30, 2011. The conference was organized by the Solid State and Structural Chemistry Unit of the Indian Institute of Science (IISc), Bangalore, India. The details of the workshop are as follows:
Title: ICDD PDF-4
Date: June 26, 2011
Time: 9:00 a.m. to 4:00 p.m.
Venue: Faculty Hall, IISc, Bangalore
Lead Instructor: Soorya Kabekkodu, International Centre for Diffraction Data (ICDD), USA (Figure 1).
(Color online) Soorya Kabekkodu (lead instructor) and workshop attendees at the ICDD PDF-4 Workshop at the Indian Institute of Science, Bangalore.
Assisted by: T. N. Guru Row, IISc, India, Graciela Delgado, Universidad de los Andes, Venezuela (Figure 2).
(Color online) Graciela Delgado lecturing at the ICDD PDF-4 Workshop at the Indian Institute of Science, Bangalore.
The Power Diffraction File (PDF) contains over 700 000 entries in two major databases. Release 2010 PDF-4+ contains predominately inorganic materials and has 301 282 material data sets and PDF-4/Organics contains organic and pharmaceutical materials and has 436 901 material data sets. This workshop demonstrated the extensive data mining potential of the PDF-4+ database using the powerful search capabilities of DDview and worked examples. The database itself can be data mined to provide insights into the materials state of matter, crystallinity, solid solution behavior, polymorph composition, and multiphase composition.
The following topics were covered at the workshop:
• Selecting search criteria for up to 53 unique search fields.
• Viewing/analyzing search results.
• Using history and standard formats to optimize searches.
• Using digital patterns for data simulations and analysis.
The workshop started with brief introductory remarks by Prof. Guru Row and an example from his personal research, followed by Dr. Soorya Kebbakodu and Prof. Graciela Delgado who covered the above topics throughout the day with hands on training, winding up with a technical discussion involving the participants.
The workshop also emphasized the use of the database for phase identification with SIEVE+ software and a range of examples to allow participants to work on materials of particular interest to them. Some registered participants brought their laptop computers to make the best use of the hands-on session and problem-solving discussions.
The participants were from various educational institutions, and also included representatives from R&D associated with the pharmaceutical and cement industries from different parts of India. Several participants were also registrants of the main meeting.
This is the first such training program on ICDD PDF-4 offered in India, and the participants benefitted greatly.
