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Acknowledgements

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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Acknowledgements

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  1. ICDD’S NEW PDF-4 DATABASES: SEARCH INDEXES, FULL PATTERN ANALYSIS AND DATA MININGJohn Faber International Centre for Diffraction Data Newtown Square, PA, 19073

  2. Acknowledgements • Bruker-AXS • Thanks very much • At ICDD – • Justin Blanton • Fangling Needham

  3. Outline • PDF-4/Organics 2003 – new Relational Database (RDB) • ICDD Experimental organic powder patterns and organic calculated patterns from the Cambridge Crystallographic Data Centre’s CSD • New features available in PDF-4 • Digitized patterns • 2D Structures

  4. PDF-2 “Card” Display Only stick pattern

  5. Database Subfile StatisticsFull-File

  6. TYPES OF DATABASES arrows On-going collaborations

  7. CAMBRIDGE STRUCTURAL DATABASE (CSD) • CSD Version: V5.23, 2003 Release • Cambridge Crystallographic Data Centre • ~ 272,000 entries • Most entries are derived from single crystal x-ray structural work • Some powder-derived entries

  8. CAMBRIDGE STRUCTURAL DATABASESummary Atom coordinates Symmetry Operators Space Group Cell Info But we cannot recover atom temperature factors! These are not stored in the database. We can obtain connectivity data and 2D/3D structural representations.

  9. PDF-4/Organics 2003(New Relational Database)

  10. Future Growth in Calculated Organic Entries CSD potential ICDD level ADD ~60,000 ENTRIES IN 2003

  11. CALCULATED PATTERNS IN THE PDF • The availability of both experimental and calculated patterns allows evaluation of experimental preferred orientation problems. • Experimental and specimen related effects such as instrumental resolution and size, strain and defect distortions of the line shapes may, at times, obscure details in the experimental pattern

  12. CALCULATED PATTERNS IN THE PDF • There may be no experimental data available • Simulation of ill-ordered materials • Combine data to supplement PDF entries • Quantitative phase analysis possible because of I/Ic

  13. Digitized Calculated Pattern (NEW),available in ALL PDF-4s

  14. Digitized Pattern Derived from d,I(peak)-NEW, all PDF-4s

  15. TYPES OF PDF DATA SEARCHING INDEXES New ICDD Software Product: PCSIWIN PLUG-IN

  16. www.Bruker-AXS.comRecent News Announcement Search finds Thalidomide phase using the ICDD PDF-4/Organics 2003

  17. DATA MINING • Suppose we use: • an information source whose topology is uniform (no holes) • Inquiry to probe for information subsets • Models to capture the results

  18. ENTRIES IN THE PDF-4/ORGANICS 2003 • Taxol, paclitaxol 3 patterns • Theophylline 24 pattern anhydrates, monohydrates, dichloro’s, Adenine- • Sulfanilamide 43 patterns • Capfopril 2 patterns • Vitamin A 6 patterns • Vitamin C 19 patterns • Histidine 62 patterns

  19. Anti-inflammatory, Piroxicam(Feldene by Pratt) • 4-hydroxy-2methyl-N-2-pyridyl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide (HMPBCD); C15H13N3O4S

  20. Experimental Monoclinic Calculated Monoclinic

  21. Calculated Pattern Comparisons - Piroxicam P21/c, Monoclinic Pca21, Orthorhombic

  22. Alpha-D Glucose Rietveld refinement: preferred orientation seen: Rwp=23% X2=16 Ground specimen mortar and pestle

  23. Glucose Monohydrate, C6H14O7 Rietveld refinement: preferred orientation seen: Rwp=23% X2=16 Micronizing Mill employed to reduce PO, fine particles

  24. TGA & DSC

  25. XRD unequivocal: Upon grinding, we see a complete transition of anhydrate to monohydrate

  26. Hope To See You Soon… • DXC (Denver X-ray Conference, Aug 2003 • Faber & Kern Rietveld Workshop • Full day, extensive • Pharmaceutical Powder X-Ray Diffraction (PPXRD-3) planned for 2004 • One registration from this meeting already!

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