ICDD’S NEW PDF-4 DATABASES: SEARCH INDEXES, FULL PATTERN ANALYSIS AND DATA MINING
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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


Acknowledgements

  • Bruker-AXS

    • Thanks very much

  • At ICDD –

    • Justin Blanton

    • Fangling Needham


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


PDF-2 “Card” Display

Only stick pattern


Database Subfile StatisticsFull-File


TYPES OF DATABASES

arrows

On-going collaborations


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


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.


PDF-4/Organics 2003(New Relational Database)


Future Growth in Calculated Organic Entries

CSD potential

ICDD level

ADD ~60,000 ENTRIES IN 2003


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


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


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


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


TYPES OF PDF DATA SEARCHING INDEXES

New ICDD Software Product:

PCSIWIN PLUG-IN


www.Bruker-AXS.comRecent News Announcement

Search finds Thalidomide phase using the ICDD PDF-4/Organics 2003


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


ENTRIES IN THE PDF-4/ORGANICS 2003

  • Taxol, paclitaxol 3 patterns

  • Theophylline24 pattern anhydrates, monohydrates, dichloro’s, Adenine-

  • Sulfanilamide43 patterns

  • Capfopril 2 patterns

  • Vitamin A 6 patterns

  • Vitamin C19 patterns

  • Histidine62 patterns


Anti-inflammatory, Piroxicam(Feldene by Pratt)

  • 4-hydroxy-2methyl-N-2-pyridyl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide (HMPBCD); C15H13N3O4S


Experimental

Monoclinic

Calculated

Monoclinic


Calculated Pattern Comparisons - Piroxicam

P21/c, Monoclinic

Pca21, Orthorhombic


Alpha-D Glucose

Rietveld refinement: preferred orientation seen:

Rwp=23%

X2=16

Ground specimen mortar and pestle


Glucose Monohydrate, C6H14O7

Rietveld refinement:

preferred orientation seen:

Rwp=23%

X2=16

Micronizing Mill employed to reduce PO, fine particles


TGA & DSC


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


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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