ICDD’S NEW PDF-4 DATABASES: SEARCH INDEXES, FULL PATTERN ANALYSIS AND DATA MINING John Faber International Centre for Diffraction Data Newtown Square, PA, 19073. Acknowledgements. Bruker-AXS Thanks very much At ICDD – Justin Blanton Fangling Needham. Outline.
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ICDD’S NEW PDF-4 DATABASES: SEARCH INDEXES, FULL PATTERN ANALYSIS AND DATA MININGJohn Faber International Centre for Diffraction Data Newtown Square, PA, 19073
Only stick pattern
But we cannot recover atom temperature factors! These are not stored in the database.
We can obtain connectivity data and 2D/3D structural representations.
ADD ~60,000 ENTRIES IN 2003
New ICDD Software Product:
Search finds Thalidomide phase using the ICDD PDF-4/Organics 2003
ENTRIES IN THE PDF-4/ORGANICS 2003
Anti-inflammatory, Piroxicam(Feldene by Pratt)
Calculated Pattern Comparisons - Piroxicam
Rietveld refinement: preferred orientation seen:
Ground specimen mortar and pestle
preferred orientation seen:
Micronizing Mill employed to reduce PO, fine particles
XRD unequivocal: Upon grinding, we see a complete transition of anhydrate to monohydrate