TOPAS School “Structure Determination and Refinement”
Bruker is pleased to announce a TOPAS School with hands-on training held from 17 – 19 May 2023, at ICDD Headquarters, Newtown Square, Pennsylvania.
The primary topic of the school is to teach participants the operation of TOPAS for structure determination and refinement from powder diffraction data. Participants should be familiar with the basics of crystal structure analysis. Previous knowledge of TOPAS is not required but an advantage.
Training contents:
- Indexing using the Least-Squares Indexing (LSI) method.
- Pawley and Le Bail refinements.
- Ab-initio structure determination using Global Optimization.
- Structure refinement using the Rietveld and Two-Stage methods.
- Use of (laboratory and synchrotron) X-ray data and neutron data.
- Introduction to pair distribution function (PDF) analysis.
Note: You need to bring your own, contemporary laptop to perform exercises in the hands-on sessions. You must have Win10 (64bit) or Win11 (64bit) installed plus administrator rights as well as functioning WLAN and USB ports. TOPAS V7 and temporary licenses will be made available onsite. If you don’t want to bring a laptop or if your laptop does not fulfill the requirements, you may follow the exercises on the main screen.
The present TOPAS School precedes the 17th Pharmaceutical Powder X-ray Diffraction Symposium (PPXRD-17), 21 – 24 May 2023, held at the same venue: www.icdd.com/ppxrd/. Do not miss the unique opportunity to join both meetings!
Organizers & Instructors:
Arnt Kern, Bruker AXS, DE
Scott Misture, Alfred University, US
Nathan Henderson, Bruker AXS, US
Tom Blanton, ICDD, US
Location:
ICDD Headquarters
12 Campus Blvd, Newtown Square, PA, USA
Registration will close after 12 May 2023. There will not be onsite registration. Spots are limited.
Fees:
- Early Registration (by 13 April) - $400
14 April thru 12 May - $500
- Student Registration (by 13 April) - $200
14 April thru 12 May - $250
More Information:
Preliminary Program
2023-05-17 (Wed):
12:00 – 13:00 |
Attendee Check In |
12:00 – 13:00 |
Lunch break |
13:00 – 13:10 |
Welcome |
13:10 – 14:00 |
Introduction to TOPAS |
14:00 – 14:30 |
Origin and description of Bragg peak profiles |
14:30 – 15:00 |
Coffee break |
15:00 – 15:30 |
Introduction to Least-Squares Indexing |
15:30 – 17:00 |
Exercises |
17:00 – 17:30 |
Introduction to Pawley and Le Bail methods |
17:30 – 18:00 |
Exercises |
18:00 – 19:00 |
Reception at ICDD |
2023-05-18 (Thu):
09:00 – 10:00 |
Introduction to structure determination and refinement |
10:00 – 10:30 |
Model building |
10:30 – 11:00 |
Coffee break |
11:00 – 12:30 |
Structure determination (Global Optimization, exercises - part 1) |
12:30 – 13:30 |
Lunch break |
13:30 – 15:30 |
Structure determination (Global Optimization, exercises - part 2) |
15:30 – 16:00 |
Coffee break |
16:00 – 18:00 |
Structure determination (Global Optimization, exercises - part 3) |
2023-05-19 (Fri):
09:00 – 10:30 |
Structure refinement (Rietveld and Two-Stage methods, exercises) |
10:30 – 11:00 |
Coffee break |
11:00 – 12:30 |
Introduction to pair distribution function analysis (demonstrations only) |
12:30 – 12:40 |
Closing Remarks |