Advanced Methods and Tricks of EXAFS Data Modeling

This workshop was part of the 2001 NSLS Users' Meeting.

Workshop organizer: Anatoly Frenkel, Physics Department, Yeshiva University, New York, NY 10016


With the development of the ab initio theories and data analysis techniques, EXAFS method is evolving in a routine materials characterization method, on a par with other well established structural techniques. The goal of this workshop is to demonstrate how to make the most use of the experimental EXAFS signal via smart modeling (beyond the trivial first-shell analysis) and yet not to overinterpret the data. In addition, many common mistakes in the data analysis and some common examples of unphysical interpretations of the data, which are often overlooked, will be discussed. The workshop is intended for the broad audience of synchrotron users from all fields of materials science, physics, chemistry, biology, environmental science, engineering etc. who specialize in EXAFS.

The brief report about the workshop is published in Synchrotron Radiation News and available here .

Workshop Talks

[attachment:Stern.pdf Avoiding Some Pitfalls in XAFS Analysis]

Edward A. Stern

[attachment:Michalowicz.pdf Two-Pi Shift and Ligand-Swapping EXAFS Modeling Tricks in Applications to Catalysis and Biology ]

Alain Michalowicz

[attachment:Wasserman.pdf Principal Component Analysis: Getting an Edge on EXAFS]

Stephen R. Wasserman

[attachment:Newville.pdf The Use of Bond Valence Sums in XAFS Analysis]

Matthew Newville

[attachment:PennerHahn.pdf X-ray Absorption Spectroscopy of Zinc Sites in Proteins. When is a Tetrathiolate not a Tetrathiolate?]

James E. Penner-Hahn

[attachment:Ravel.pdf Robust Structural Modeling Using Multi-Edge Refinements]

Bruce Ravel

[attachment:Nuzzo.pdf Emergence of Materials Properties at the Nanoscale]

Ralph G. Nuzzo

[attachment:Haskel.pdf XAFS in Anisotropic Structures: Exploiting Angular Dependence for Better Modeling]

Daniel Haskel