New Generation of Diffraction Databases – Capabilities and Applications

Instructors Tim Fawcett Suri Kabekkodu Diane Sagnella Inorganic Chemistry / Crystallography Executive Director Suri Kabekkodu Structural Crystallography Editor of Calculated Patterns Diane Sagnella Molecular Modeling / Simulations Scientific Programmer

Capability - What’s New PC’s with powerful processors and large storage capabilities Access to very large collections of data – ~ 540,000 materials processed by ICDD using 5 databases (Majority of journals are now electronic) Continuous improvements in quality – accuracy and precision of basic physical and chemical parameters Ability to rapidly access each piece of information- sift, sort and cross correlate – data mining

Rapid Material Identification of Complex Mixtures Application Rapid Material Identification of Complex Mixtures using PDF-4+, DDView+, Sieve+ 6 Phase solution used data from 3 different databases ICDD-powder, ICSD – single crystal, LPF- single crystal

Application Identification and Quantitation By Reference Intensity Ratio using PDF-4/Organics Minerals, Vitamins and Amino acids 9 Phase solution used data from 3 different databases ICDD-powder, ICSD – single crystal, CCDC- single crystal Note: Scale of 240,000 counts for this data set

Company Software PDF-4+ PDF-4/ Organics PDF-4/ Minerals PDF-2 Bede Bede Search/Match Bruker-AXS EVA, DiffractPlus, PolySNAP, Topas Crystal Impact Match, Endeavor Digital Data Corp MacPDF EDAX ACT, OIM GE Inspection (Seifert) Rayflex Search/Match GBC Traces HKL Technology Flamenco Inel WinFit ITAL Structures WinDust32, WinSearch32 Kratos (Shimadzu) PDF-2 Search Software MDI JADE, jPOWD, RIQAS, RUBY PDF-4+ 254,873 Entries PDF-4/ Organics 286,464 Entries PDF-4/ Minerals 19,254 Entries PDF-2 186,107 Entries Booths at DXC

Company Software PDF-4+ PDF-4/ Organics PDF-4/ Minerals PDF-2 Overseas X-ray PDF Plus Oxford Flamenco PANalytical X'Pert Highscore Plus Rigaku JADE, jPOWD, RIQAS, RUBY Socabim DiffractPlus, EVA STOE & Cie Gmbh WinX Pow Thermo-ARL WinXRD ZDS SEARCH/MATCH, QUANT PDF-4+ 254,873 Entries PDF-4/ Organics 286,464 Entries PDF-4/ Minerals 19,254 Entries PDF-2 186,107 Entries Oxford Cryosystems Crystallographica RMS Kempten ADM/PADS Tasker Applications TXRDWIN Booths at DXC

Applications – Software ICDD Databases with Distributor Software Phase Identification Quantitation Total Pattern Fitting Reference Intensity Ratio Multi-Phase Rietveld LeBail Fit Crystal Structure from Powders Stress and Strain Analysis Thermal Expansion and Contraction Crystallite Size Cluster Analysis

Applications – Database Requirements ICDD Databases with Distributor Software Phase Identification Standardized Data High Quality Data Large library of Data Quantitation Large library of data I/Ic for RIR Digitize Data for Pattern Fit Atomic Coordinates - Rietveld Crystal Structure from Powders Starting set of crystallographic parameters Large library of data Stress and Strain Analysis Strain and stress free references Digitized data visualization Thermal Expansion and Contraction Large library of data taken at different T’s and P’s Cluster Analysis Large library of data Reduced Cells Standardized data Crystallite Size Digitized Data Profile Fitting

Applications – Software ICDD Databases with Distributor Software Data Simulation and Visualization Molecular Graphics Texture and Molecular Orientation

Applications – Database Requirements ICDD Databases with Distributor Software Data Simulation and Visualization Digitize Data – 3 Algorithms Variable wavelength – multiple scattering factor tables Input specimen and instrument errors Easy data import/export XRD, Neutron, ED Patterns Texture and Molecular Orientation Indexed Unit Cell Simulation Software ED Pattern EBSD Pattern

Applications – Database Requirements ICDD Databases with Distributor Software Molecular Graphics Atomic Coordinate Thermal Displacement Coefficients Atomic Environments Standard and Author Cells Bond Angles and Distances Export and Import Atomic Environment Rietveld Structure Refinement Unit Cell

The How(s) ? Data collection Standardize the data Determination of Quality Data nomenclature and classification Subfile selection Pattern calculations and simulations Search and Search/Match Molecular display Data mine How to solve material problems !

Applications – Database Content Problem Solving Tools Structural Classifications Zeolite Classification Mineral Class and Superclass Organic Functional Groups Pearson Symbols Prototype Structures ANX Structure Physical Properties Melting Point Densities – 3 types Molecular weight Color Material Subfiles (23 choices) Pharmaceuticals Superconductor Excipients Ion conductor Drugs Explosives Ceramics Pigments Metals and Alloys Polymers Forensics Cements Nomenclature Common Name Empirical Formula Chemical Name Mineral Name Title Searches

Workshop Objectives The workshop will explain the classifications, review procedures, and scientific basis for property calculations to enable users to more effectively use the power of the database We will cover data mining, effective search strategies and pattern simulation techniques and how the tools are applied to practical problem solving