抄録
The Powder Diffraction File (PDF), published by the International Centre for Diffraction Data (ICDD), is widely used for phase and polymorph identification by x-ray powder diffraction methods. In collaboration with the Cambridge Crystallographic Data Center (CCDC), calculated x-ray powder patterns have been integrated into the new PDF-4/Organics. Nearly 150,000 patterns are present in this database.The PDF-4/Organics is distributed with integrated search and retrieval software that provides Boolean search logic on subfiles (e.g., Drug Activity, Pharmaceuticals, Excipients, Forensics, Pigments, Polymers, and Explosives). All entries are available as fully digitized diffraction traces and 2D structures are displayed. The RDB format provides for exceptionally powerful data mining capability. In this paper, we will demonstrate a number of data-mining strategies and show how fully digitized calculated patterns can be used for comparison with experimental data.
