ICDD monthly webinar

Mastering the PDF® Database and JADE® Software

ICDD’s FREE Monthly Webinar Series • Presented by ICDD® and Materials Data®

 

Welcome to ICDD’s monthly webinar series, covering topics relating to the Powder Diffraction FileTM and JADE. Learn the potential of each – as well as the superpower they become when coupled together! In less than one hour, you will walk away with tips and tools to build your confidence and improve your productivity. You’ll be guided by ICDD’s and Materials Data’s experts and developers.
Spaces are limited so make sure you are on our mailing list to receive ICDD Newsletters and be up to date about future webinars. See our upcoming webinar topics below.

In Session Feature Image

The elements of symmetry present in a particular crystalline solid determine its shape and affect its physical properties. An understanding of group theory is essential to appreciate the description of symmetry in crystalline objects. Learn how the numbers 7, 14, 32, and 230 appear among crystals. Grasp concepts of symmetry based on basic geometry through a graphic understanding of molecular and crystal symmetry.

In this webinar, you will learn:

  • 3-dimensional objects and representation of stereographic projections
  • Why understanding symmetry is crucial in diffraction studies
  • Pictorial illustration of symmetry operations leading to point groups
  • Translational periodicity and building space groups (equivalent points)
  • How diffraction patterns incorporate symmetry

Please note: This month’s InSession will take place in two parts. You only need to register once. When you register, you can then attend either or both parts of the InSession webinar.

Speaker

Guru Row

Professor T. N. Guru Row

Longtime ICDD Member Guru Row is an Indian National Science Academy Senior Scientist currently associated with the Solid State and Structural Chemistry Unit at the Indian Institute of Science in Bangalore, India. He works in structural chemistry and materials design, including polymorphism, co-crystals & salts in pharmaceuticals, high-resolution PXRD, and Rietveld refinements. He also has a major interest in quantum crystallography.

Upcoming Webinars


Registration coming soon. While you’re waiting for the webinar, start exploring PDF-4+ and JADE now!

A Pictorial Approach to Comprehend Symmetry in Molecules and Crystals

“A Pictorial Approach to Comprehend Symmetry in Molecules and Crystals”

Speaker: Professor T. N. Guru Row, Indian National Science Academy Senior Scientist


The elements of symmetry present in a particular crystalline solid determine its shape and affect its physical properties. An understanding of group theory is essential to appreciate the description of symmetry in crystalline objects. Learn how the numbers 7, 14, 32, and 230 appear among crystals. Grasp concepts of symmetry based on basic geometry through a graphic understanding of molecular and crystal symmetry.

In this webinar, you will learn:

  • 3-dimensional objects and representation of stereographic projections
  • Why understanding symmetry is crucial in diffraction studies
  • Pictorial illustration of symmetry operations leading to point groups
  • Translational periodicity and building space groups (equivalent points)
  • How diffraction patterns incorporate symmetry

Please note: This InSession takes place in two parts

All you wanted to know about Polymorphism, but were afraid to ask

“All you wanted to know about Polymorphism, but were afraid to ask”

Speaker: Professor T. N. Guru Row, Indian National Science Academy Senior Scientist

Polymorphism is a buzzword in the pharmaceutical industry that arouses curiosity and confusion, particularly when it is mentioned in the context of 100% pure drug substances. XRD studies uniquely clarify that both thermodynamic and kinetic factors drive molecules into this solid-state formulation. In this webinar, through several examples, Dr. Row will outline a clear understanding of the phenomenon and the consequent impact on pharmaceutical products.

In this webinar you will learn:

  • The origin of polymorphism
  • Types of polymorphism and identification
  • Theories based on physical and chemical reasoning for the formation
  • Formation of polymorphism, illustrated using examples from ICDD PDF-4 database
  • The impact on the industry

New Features in the 2023 Powder Diffraction File (PDF)

“New Features in the 2023 Powder Diffraction FileTM (PDF)”

Speaker: Justin Blanton, Manager of Engineering and Design

International Centre for Diffraction Data (ICDD) data mining software has the ability to search through the entire Powder Diffraction File (PDF) database using numerous permutations of search criteria. Once the desired search entries are obtained, the software can view extensive experimental data, crystallographic data, physical properties, classifications, bibliographic data, and more. In addition, these entries can generate 2D chemical structures, 3D molecular structures, ring pattern simulations, and electron diffraction pattern simulations. The power of the data mining software can be greatly extended with SIeve/SIeve+, as well as ICDD’s premier phase identification software, JADE. Using highly optimized algorithms, SIeve/SIeve+ can rapidly match user’s experimental X-ray diffraction data, neutron diffraction data, and electron diffraction data to patterns in the PDF database.

New developments for the 2023 product release::

  • A new subfile for metal-organic phases
  • Improved strong line and long line searches
  • New drag-and-drop capabilities
  • 2D strip detector simulations
  • Improved 2D image importing for phase ID
  • Auto-updates
  • And more!

2D Pattern Analysis Using PDF-4+

“2D Pattern Analysis Using PDF-4+”

Speakers: Justin Blanton, Manager of Engineering and Design & Tom Blanton, ICDD Executive Director

Two-dimensional diffraction data contain abundant information about the phases, microstructure, and orientation of a solid material. In recent years, enhancements in detector technology have increased the use of two-dimensional detectors in academic, government, and industrial laboratories. This InSession webinar will demonstrate how to display X-ray, electron, and neutron two-dimensional diffraction patterns using the ICDD Powder Diffraction File™ (PDF®) PDF-4 databases. Phase identification for data obtained using two-dimensional diffraction data collection will also be presented, along with some new analysis features.

In this webinar, you will learn:

  • Display of Ring, SAED, and EBSD diffraction patterns
  • Importing two-dimensional data into PDF databases
  • Phase identification using two-dimensional diffraction data

Advantages of Using PDF-4+

“Advantages of Using PDF-4+”

Speaker: Justin Blanton, Manager of Engineering & Design

PDF-4+ combines the world’s largest sources of inorganic diffraction data from crystals and powders into a single database. The result is a comprehensive collection of inorganic materials, produced in a standardized format that can be rapidly searched for unknown phase identification. PDF-4+ also includes enhanced analytical tools not typically found in other software or database packages.

  • Create powder diffraction simulations based on a wide range of radiation types:
    • X-ray diffraction
    • Neutron diffraction (constant wavelength and time-of-flight)
    • 2D (ring) pattern simulations
  • Create single crystal electron diffraction simulations:
    • Selected area electron diffraction (SAED)
    • Electron backscatter diffraction (EBSD)
  • Create 3D molecular structures (with support for modulated structures)
  • Perform whole pattern matching of non-crystalline/amorphous materials in the database
  • Analyze 2D diffraction patterns for phase identification
  • Analyze compositions extracted from X-ray fluorescence (XRF) data for phase identification

Q&A Portion of Webinar

ab initio Crystal Structure Solution

“ab initio Crystal Struction Solution – a Primer”

Speaker: Jim Kaduk
Despite the extensive coverage of the Powder Diffraction FileTM, most workers at least occasionally encounter phases not present in the database, and thus have a need for ab initio structure solution. In this webinar, multiple techniques will be illustrated using real examples from actual work. No one tool will solve every problem, so a variety of resources are helpful.
In this webinar you will learn about:
  • Identifying Structural Analogs
  • Indexing: a necessary first step in structure solution
  • Lattice Matching Techniques
  • Direct Methods and Charge Flipping
  • Monte Carlo Simulated Annealing

Data Mining in PDF-4+

“Data Mining in PDF-4+”

Speaker: Justin Blanton, Manager of Engineering & Design

PDF-4+ combines the world’s largest sources of inorganic diffraction data from crystals and powders into a single database. The result is a comprehensive collection of inorganic materials, produced in a standardized format that can be rapidly searched for unknown phase identification. Extensive data mining is facilitated with 131 display fields coupled with 77 searches. This allows the user to find PDF entries of interest based on user-defined search criteria.

  • Perform searches based on elemental data, crystallographic data, physical properties, classifications, and more.
  • Combine multiple searches using Boolean logic.
  • Customize your search results by adding display fields and sorting table columns.
  • Create X-Y graphs, category graphs, and histograms based on your search results.

Q&A Portion of Webinar

Pharmaceutical Characterization using PDF-4/Organics

“Pharmaceutical Characterization using PDF-4/Organics”

Speaker: Tim Fawcett, Former ICDD Executive Director

The analysis of pharmaceuticals and pharmaceutical formulations can be difficult. The materials are often needles or platelets that tend to orient. Many pharmaceuticals are weakly scattering and poor absorbers so instrumental errors such as specimen displacement and transparency are common. A typical tablet formulation can contain noncrystalline, nanocrystalline and amorphous materials as part of the product design so typical single crystal databases have difficulty with the analysis. The PDF-4/Organics database Release 2022 is designed to overcome these difficulties through a combination of having the right types of data, with embedded applications and analysis software. This database has been specifically designed, and subsequently developed, over the last 20 years for pharmaceutical analyses. In this webinar we will explore design features and analysis applications.

In this webinar, you will learn:

  1. Data mining for specific compounds/polymorphs.
  2. Subfiles and data types.
  3. Instrumental corrections.
  4. Crystallite size and orientation adjustments.
  5. Identification by Search/Match and Similarity Index.

Q&A Portion of Webinar

Setting Up Your Lab

“Setting Up Your Lab”

Speakers: Tom Blanton, Current ICDD Executive Director, & Tim Fawcett, Former ICDD Executive Director

In this webinar, you will learn:

  • Sample preparation
  • Complimentary techniques
  • Diffractometer tips
  • Database and software options

Q&A Portion of Webinar

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