Introduction to the Powder Diffraction File:

The PDF-4 Family ofRelational Databases

International Centre for Diffraction Data

February 6th, 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

February 6th, 2003

What does the ICDD do ?

We help scientists from around the worldfind out what materials are made of.

We teach them how to identify materials

We provide tools (database, instructions)to help them identify materials

February 6th, 2003

ICDD Products & Services

DatabasesPowder DiffractionDenver X-Ray Conference and ProceedingsWeb Services – ICDD, IXAS, DXCICDD

XRD, XRF, Specialized XRD ClinicsGlobal Technical WorkshopsEducational Products

February 6th, 2003

The PDF is a collection of 272,971 data sets thathave 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 interfacewith 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)

February 6th, 2003

122,816 Entries PDF-4/Organics54,378 Entries PDF-4/Full File

3,990 Metals and Alloys in PDF-4/Full File

91,787 Entries – ICDD Sources

Database Partners with the InternationalCentre for Diffraction Data (ICDD)

February 6th, 2003

90,000 Experimental Entries

The Powder Diffraction File

272, 971 Entries – In 8 CD-ROM’s or 2 DVD’s

February 6th, 2003

FIZ Data

FIZEditors

CCDCData

CCDCEditors

ICDD Four Step Editorial Review

Data Published in PDF

ICDDGrants

ICDDLit. Search

NISTData

Multiple sources, edited to improve qualityand produce a common database format.

For editorial reviewsee ICDD Public

Report atwww.icdd.com

February 6th, 2003

1941 1992 2002 2003 2004 2005 2006 2007 2008 2009

Ent

ries

0

100000

200000

300000

400000

500000

600000

Year

Growth of PDF

February 6th, 2003

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)

February 6th, 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

February 6th, 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 ?

February 6th, 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?

February 6th, 2003 422nd Int’l. Conf. On X-ray Analysis – Durham, 2001

PDF Card

Historical “Card” Format

New PDF-4 Card offering tabularvisualizationand on-the-flycalculations

February 6th, 2003 422nd Int’l. Conf. On X-ray Analysis – Durham, 2001

PDF Card

New format – datarearranged in tabularsections with point andclick interfaces

Still have “card” option

February 6th, 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 CapabilityMore Capability

February 6th, 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?

February 6th, 2003

PDF-4/Organics147,201 EntriesPDF-4/Full File

136,895 Entries

PDF-4/Metals & Alloys36,109 Entries

PDF-4/Minerals17,022 Entries

272,000 Entries released in four PDF-4 ProductsPDF-4 Master Database

February 6th, 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”

February 6th, 2003

The Trunk symbolizes the 272,971 material entries found in the Powder Diffraction File.

The Trunk

February 6th, 2003

Searchable Fields14 Colors26 Subfiles458 Mineral Classifications30 Space Groups206 Organic Functional Groups1620 Journals Codes > 500,000 Reference Citations

Continuous ranges of melting points,densities, I/Ic, unit cell parameters, temperatureand pressure

Leaves

Branches & Twigs

February 6th, 2003

Types of SearchesMelting PointDensityColor (14)Author NameJournal (1620)Year (since 1915, W.L. Bragg)Type of Element (103)Number of Elements (10)Empirical FormulaCommon NameCompound NameMineral NameMineral 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)

February 6th, 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~

Leaves = 8,432,0008,432,000 Permutations Permutations

(>100 million filled data entry fields)(>100 million filled data entry fields)

Leaves

February 6th, 2003

General MenuAdditional 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

February 6th, 2003

Help Files on the Mineral Classification System

Data Mining Support

February 6th, 2003

Help Files on Pearson Symbol Codes

Data Mining Support

February 6th, 2003

Help Files on Quality Marks – Criteria for Star Quality

Data Mining Support

February 6th, 2003

The Main Branches

February 6th, 2003

Twigs

More Branches

February 6th, 2003

And Even More Branches

February 6th, 2003

Point and Click for Elements

Operators – And/Or/Not/Only/Just

Example: Mining the Database Start with an Element Search

February 6th, 2003

Search Just Aluminum

7 Aluminum Entries

Sort and Identify by Properties

1 (Trunk)

2 (Branch)

3 (Twig)

2 (Branch)

Mining the Databasefor Aluminum

February 6th, 2003

Mining the Databasefor Aluminum

Select Best Phase –Based on Quality Mark

4 (Leaf)

Generated digital XRD Pattern

5 (Leaf)

1 (Trunk)

February 6th, 2003

6 (Leaf)

Change the XRD Pattern

RangeWavelengthPeak Profile

Mining the Database1 (Trunk)

February 6th, 2003

1 ~ Trunk2 ~ 30+ Branches3 ~ Many Twigs4+ ~ 8.3 Million Leaves

1

2 3

3

4

5

February 6th, 2003

206 Functional Group Classifications

Fused Rings

1055 Entries for fusedrings

PDF-4 Organic Functional Group Search

February 6th, 2003

PDF-4/Full File841 Inorganics

PDF-4/Organics13,271 Organics1

Space Group Search – P212121 (19)

February 6th, 2003

“Card” File

Small CrystalliteXRD Simulation

Molecular Drawing

2

3

4

PDF-4 Organics – File Search

February 6th, 2003

Drug ActivityExcipientsPharmaceuticalsPolymers

26 Total Subfiles

PDF-4 OrganicsSubfile Searches

February 6th, 2003

1,078 Entries by Don Hanawalt

Author Search

February 6th, 2003

Data Mining – Global Searches

PDF-4 Organics – 147,201 Entries1

February 6th, 2003

2 Materials with a density between 1.25 and 1.30

13,269 Candidate Materials

February 6th, 2003

3 Melting Point between 75 and 80 C

142 Candidate Materials8 have required density

Search 1&2&3

February 6th, 2003

4 The color pink

625 Candidate Pink Materials1 has the required density and melting point

February 6th, 2003

5 Winner is DibenzoxylmethaneC15 H12 O2

February 6th, 2003

147,201 Choices Entries Combined

Density 1.25-1.30 g/cc 13,269MP 75-80 C 142 8Color Pink 625 1

Materials Identification – Search/Match

without elemental composition data without crystallographic data

Global Searches

February 6th, 2003

147,201 Choices Entries Combined

Density 1.25-1.30 g/cc 13,269MP 75-80 C 142 8Color Pink 625 1

Global Searches

If last choice wasContained S 2Contained P 1Contained C&H 8Contained N 3Colorless 4White 1Brown 1

UniqueUnique answerswith any cell parameterany max Intensity d-spacing

With composition data

With X-ray data

February 6th, 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

February 6th, 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

February 6th, 2003

Search for Passive Solar Home Heating Materials

Combined searches reduced 272,000 candidate materialsdown to a list of 8 candidate materials.

All 8 candidate materials are referenced in the patent literature for passive solar heating applications.

February 6th, 2003

Materials ID with PDF-4

272,000 Entries and growing rapidlyLarge 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