X-ray Diffraction

TOPAS 4.2 – What´s new

Graphical user interface

  • Completely new graphical user interface with Windows XP look & feel
  • The Structure Viewer window has been combined with the Rigid Body Editor

Structure analysis

  • The Charge Flipping method
  • 3D Fourier maps
  • Support of Variable Counting Time data
  • The Cloud method - an atomic position averaging technique for the visual display of atomic movements
  • Torsion angle penalties to complement distance and angle restraints

Quantitative phase analysis

  • PONKCS method

New fundamental parameters

  • Support of position sensitive detectors (LYNXEYE, VÅNTEC-1)
  • Support of capillary samples
  • Beam overflow correction (peak shape and intensity)

General

  • Support of scattering factors of atoms / ions with Z>92
  • Support of user-defined scattering factors
  • Double precision for absolutely everything achieving greater stability for refinements with many parameters or high correlations
  • The bootstrap method of error determination
  • Bootstrap errors for fractional coordinates that are a function of a rigid body

More Information

Total Pattern Analysis Solutions: Charge Flipping – 3D Fourier Maps – VCT – PONKCS (PDF flyer)

TOPAS Quantitative phase analysis of phases with Partial Or No Known Crystal Structure: PONKCS (PDF flyer)

Variable Counting Time: The Golden Standard for X-ray Data Collection
(PDF flyer)