1. Introduction to the Powder Diffraction File: The PDF-4 Family of Relational Databases International Centre for Diffraction Data

2. February 6 th, 2003 Note: The Powder Diffraction File is continuously being enlarged and updated by new and edited data received from collaborating database organizations, and continuously reviewed by an international body of ICDD editors along with input from our members and users of the database. The ICDD continues to develop new software to enhance the users functionality of the database, and work with software developers and equipment manufacturers to interface the database to automated phase identification and X-ray analysis programs. Therefore, the material in this presentation is dated and represents the status of the database in February 2003. It only demonstrates software developed by the ICDD. ICDD ®, the ICDD logo ®, and PDF ® are registered in the U.S. Patent and Trademark Office. Powder Diffraction File™ is a trademark of the JCPDS-International Centre for Diffraction Data. Notice

3. February 6 th, 2003 What does the ICDD do ? We help scientists from around the world find out what materials are made of. We teach them how to identify materials We provide tools (database, instructions) to help them identify materials

4. February 6 th, 2003 ICDD Products & Services Databases Powder Diffraction Denver X-Ray Conference and Proceedings Web Services – ICDD, IXAS, DXCICDD XRD, XRF, Specialized XRD Clinics Global Technical Workshops Educational Products

5. February 6 th, 2003 The PDF is a collection of 272,971 data sets that have been characterized by X-ray analysis and edited to include physical properties, experimental preparation and literature citations. The collection is architecturally designed to identify materials in the solid state and to interface with vendor software for materials analysis. For the next several years ~ 30,000 materials will be added to the PDF per year. The Powder Diffraction File (PDF)

6. February 6 th, 2003 122,816 Entries PDF-4/Organics 54,378 Entries PDF-4/Full File 3,990 Metals and Alloys in PDF-4/Full File 91,787 Entries – ICDD Sources Database Partners with the International Centre for Diffraction Data (ICDD)

7. February 6 th, 2003 90,000 Experimental Entries The Powder Diffraction File 272, 971 Entries – In 8 CD-ROM’s or 2 DVD’s

8. February 6 th, 2003 FIZ Data FIZ Editors CCDC Data CCDC Editors ICDD Four Step Editorial Review Data Published in PDF ICDD Grants ICDD Lit. Search NIST Data Multiple sources, edited to improve quality and produce a common database format. For editorial review see ICDD Public Report at www.icdd.com

9. February 6 th, 2003

10. In addition to 272,000 data sets, you will find:  200,000 Densities  100,000 Color classifications  50,000 Melting points  173,000 Distinct empirical formula  Over 500,000 reference citations  1,602 different searchable journal codens  Over 34,000,000 Interatomic spacings The Powder Diffraction File (PDF)

11. February 6 th, 2003 Multiple Sources of Data ICDD Editorial Database – All data put in a common format, statistically analyzed, and classified in numerous ways PDF Database Products Data analyzed and edited by contributing database organizations ISO 9001 Certified Editorial Process

12. February 6 th, 2003 The PDF-4 product line offers total pattern analysis with unprecedented power to do full data mining with Boolean searches of all data fields. More Data ~ 272,000 searchable data sets with a reference database of digitized patterns using “on-the-fly” calculation technology More Savings ~ modest initial license buy-in and yearly renewal fee (less than our prices offered in 1990!) More Software ~ integrated display, search and indexing software More Capability ~ awesome data mining coupled with powerful interactive graphics “More With PDF-4” What will the PDF-4 format offer you ?

13. February 6 th, 2003 The data is arranged in a series of database tables. The format allows searchable access to all physical property data fields. The PDF-4 offers 30+ separate searchable diffraction and physical property fields. Integrated display, search and indexing software is standard with the PDF-4 format. (Contact your software distributor for automatic search/match software.) The PDF-4 format is a new relational database container for the Powder Diffraction File. What is the PDF-4 Format?

14. February 6 th, 2003 Historical “Card” Format New PDF-4 Card offering tabular visualization and on-the-fly calculations

15. February 6 th, 2003 New format – data rearranged in tabular sections with point and click interfaces Still have “card” option

16. February 6 th, 2003 Generate both “stick patterns” and digital patterns Digital patterns can be user modified to simulate the users instrumental conditions Sophisticated data mining ability (upcoming slides) Visualization software included and integrated On-the-fly digital pattern calculation enhances speed and versatility of the database More Capability

17. February 6 th, 2003 The PDF-4 products are time-locked with a yearly license renewal. Your initial install has a 30 day temporary license. The time remaining on the license is displayed during start-up. Your license key is issued with your registration. Your license will be serviced on a subscription basis with automatic renewals. How is the PDF-4 licensed?

18. February 6 th, 2003 PDF-4/Organics 147,201 Entries PDF-4/Full File 136,895 Entries PDF-4/Metals & Alloys 36,109 Entries PDF-4/Minerals 17,022 Entries 272,000 Entries released in four PDF-4 Products PDF-4 Master Database

19. February 6 th, 2003 Trunk = PDF Entry Number Branches = 30+ Searchable Property Fields Twigs = Classification Systems of the Property Fields Leaves = Individual Material Property Values “The PDF Tree”

20. February 6 th, 2003 The Trunk symbolizes the 272,971 material entries found in the Powder Diffraction File. The Trunk

21. February 6 th, 2003 Searchable Fields 14 Colors 26 Subfiles 458 Mineral Classifications 30 Space Groups 206 Organic Functional Groups 1620 Journals Codes > 500,000 Reference Citations Continuous ranges of melting points, densities, I/Ic, unit cell parameters, temperature and pressure Leaves Branches & Twigs

22. February 6 th, 2003 Types of Searches Melting Point Density Color (14) Author Name Journal (1620) Year (since 1915, W.L. Bragg) Type of Element (103) Number of Elements (10) Empirical Formula Common Name Compound Name Mineral Name Mineral Classification (458) Organic Functional Group (206) Subfiles (26) PDF Card PDF Number Pearson Symbol Code (2) Prototype Structure Reduced Cell (2) Space Groups (2 classes, 230) D-Spacing (2) Quality Mark (6) Temperature and Pressure (4) I/Ic More Branches (Number of Twigs)

23. February 6 th, 2003 Trunk = 272,000 Material Entries ~growing~ Branches = 30+ Searchable Property Fields ~growing~ Twigs = 103 Elements 458 Mineral Classifications 230 Space Groups etc., etc., etc. ~blooms~ 8,432,000 Leaves = 8,432,000 Permutations Permutations (>100 million filled data entry fields) Leaves

24. February 6 th, 2003 General Menu Additional Topics Data Quality Editorial Evaluation of Data Quality Mark Criteria Data Classification Space Groups Pearson Symbols Mineral Classes Extensive Help System Embedded in the Product

25. February 6 th, 2003 Help Files on the Mineral Classification System Data Mining Support

26. February 6 th, 2003 Help Files on Pearson Symbol Codes Data Mining Support

27. February 6 th, 2003 Help Files on Quality Marks – Criteria for Star Quality Data Mining Support

28. February 6 th, 2003 The Main Branches

29. February 6 th, 2003 Twigs More Branches

30. February 6 th, 2003 And Even More Branches

31. February 6 th, 2003 Point and Click for Elements Operators – And/Or/Not/Only/Just Example: Mining the Database Start with an Element Search

32. February 6 th, 2003 Search Just Aluminum 7 Aluminum Entries Sort and Identify by Properties 1 (Trunk) 2 (Branch) 3 (Twig) 2 (Branch) Mining the Database for Aluminum

33. February 6 th, 2003 Mining the Database for Aluminum Select Best Phase – Based on Quality Mark 4 (Leaf) Generated digital XRD Pattern 5 (Leaf) 1 (Trunk)

34. February 6 th, 2003 6 (Leaf) Change the XRD Pattern Range Wavelength Peak Profile Mining the Database 1 (Trunk)

35. February 6 th, 2003 1 ~ Trunk 2 ~ 30+ Branches 3 ~ Many Twigs 4+ ~ 8.3 Million Leaves 1 2 3 3 4 5

36. February 6 th, 2003 206 Functional Group Classifications Fused Rings 1055 Entries for fused rings PDF-4 Organic Functional Group Search

37. February 6 th, 2003 PDF-4/Full File 841 Inorganics PDF-4/Organics 13,271 Organics 1 Space Group Search – P212121 (19)

38. February 6 th, 2003 “Card” File Small Crystallite XRD Simulation Molecular Drawing 2 3 4 PDF-4 Organics – File Search

39. February 6 th, 2003 Drug Activity Excipients Pharmaceuticals Polymers 26 Total Subfiles PDF-4 Organics Subfile Searches

40. February 6 th, 2003 1,078 Entries by Don Hanawalt Author Search

41. February 6 th, 2003 Data Mining – Global Searches PDF-4 Organics – 147,201 Entries 1

42. February 6 th, 2003 2Materials with a density between 1.25 and 1.30 13,269 Candidate Materials

43. February 6 th, 2003 3Melting Point between 75 and 80 C 142 Candidate Materials 8 have required density Search 1&2&3

44. February 6 th, 2003 4 The color pink 625 Candidate Pink Materials 1 has the required density and melting point

45. February 6 th, 2003 5 Winner is Dibenzoxylmethane C15 H12 O2

46. February 6 th, 2003 147,201 ChoicesEntriesCombined Density1.25-1.30 g/cc13,269 MP75-80 C 142 8 Color Pink 625 1 Materials Identification – Search/Match without elemental composition data without crystallographic data Global Searches

47. February 6 th, 2003 147,201 ChoicesEntriesCombined Density1.25-1.30 g/cc13,269 MP75-80 C1428 Color Pink6251 Global Searches If last choice was Contained S2 Contained P1 Contained C&H8 Contained N3 Colorless4 White1 Brown 1 Unique Unique answers with any cell parameter any max Intensity d-spacing With composition data With X-ray data

48. February 6 th, 2003 Step 1 – Search on melting point (Home comfort) Step 2 – Eliminate Photodegradable hydrocarbons (Extended Application Life) Step 3 – Review Search and Eliminate Potentially Harmful Materials Search for Passive Solar Home Heating Materials

49. February 6 th, 2003 2. Melting Point Search 1. Element Search 3. Produces a list of 17 candidates, 8 contain heavy metals, 1 is an explosive Combine Searches – via Global Operators for Endless Possibilities

50. February 6 th, 2003 Search for Passive Solar Home Heating Materials Combined searches reduced 272,000 candidate materials down to a list of 8 candidate materials. All 8 candidate materials are referenced in the patent literature for passive solar heating applications.

51. February 6 th, 2003 Materials ID with PDF-4 272,000 Entries and growing rapidly Large selection of search variables Searches can be combined leading to an enormous data mining capability (> 100 million filled data fields, nearly endless permutations) Integrated with commercial x-ray equipment OEM’s and software vendors for rapid search /match identification and immediate global distribution