Reporting EXAFS Analysis
This page is meant to help with the difficult chore of choosing the information to present in a manuscript describing XAFS Analysis. There is not one prescription that will work for all applications of analysis hence I envision this page will contain two main sections. The first section includes the information that is needed for most common applications of XAFS analysis were a table of EXAFS results are presented. The second section will include variations to the first section as required by different applications.
Common mistakes in EXAFS analysis papers are shown here Common_Mistakes
Reporting XAFS Analysis with a Table of Results
A level of detail in the presentation of EXAFS analysis is expected when the spectra have been processed to the extent of presenting a table of results.
Data Collection Information
This section lists the data collection parmaters that should be reported in a manuscript were a table of EXAFS results are included.
- The synchrotron should be listed and the acknowledgements should include the funding mechanism for the synchrotron.
- The beamline should be given including a reference for the standard operating procedures.
- The mechanism for x-ray energy selection, such as monochromator type (double crystal Si(111) monochromator with pre-monochromator slits of 0.6 mm)
- The mechanism for harmonic x-ray energy rejection (detune the second monochromator crystal by X%, Rh coated harmonic rejection mirror)
- Detectors used to monitor I0 and It, including fill gasses for ionization chambers and filters
- The cross section of the incident x-rays on the sample
- Method used to calibrate the monochromator energy
- Reference sample place after It
- Scattered x-rays used to monitor reference sample
- Sample type (powder, paste, aqueous, solid)
- Powder -particle size, tape mount, pellet method within sample holder size
- Paste - sample holder size, concentration, and components of paste
- aqueous -concentration and components
- solid - concentration, size
XAFS Analysis Information
- The data range in k, and the fit range in R
- A method for accounting for each EXAFS parameter for each path included in the model (S02, CN, R, sigma2, E0)
- A description of the software and/or proceedures used to preform the analysis
Results
- The data overlayed with the model fit (in k or R)
- A table of EXAFS results with the uncertanties
Variations for Specific Analysis Procedures
PCA
LCF
Variations for Specific Data Collection Procedures
Quick Scanning Mode
Variations for Special Publications with page limits (The bare bones)
- Use Supplemental information