Artemis: EXAFS Data Analysis using Feff with Larch or Ifeffit

I sing of Artemis, whose shafts are of gold, who cheers on the hounds, the pure maiden, shooter
of stags, who delights in archery, own sister to Apollo with the golden sword. Over the shadowy
hills and windy peaks she draws her golden bow, rejoicing in the chase, and sends out grievous
shafts. The tops of the high mountains tremble and the tangled wood echoes awesomely with the
outcry of beasts: earthquakes and the sea also where fishes shoal. But the goddess with a bold
heart turns every way destroying the race of wild beasts: and when she is satisfied and has
cheered her heart, this huntress who delights in arrows slackens her supple bow and goes to the
great house of her dear brother Phoebus Apollo, to the rich land of Delphi, there to order the
lovely dance of the Muses and Graces.

                                               Homeric Hymns XXVII
                                               Translated by H. G. Evelyn-White

ARTEMIS is the goddess of the hunt, which is an apt metaphor for the chore of data analysis. The name also suggests a fallacious pun which works in English and in the Romance languages and which suggests that EXAFS data analysis is more an art than a science.

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Contents

• 1. Forward
  • 1.1. Layout and typesetting conventions
  • 1.2. Acknowledgments
  • 1.3. Data citations
  • 1.4. Installing ATHENA on your computer
  • 1.5. Building this document from source
• 2. Starting Artemis
  • 2.1. The main window
  • 2.2. The plot window
• 3. The Data window
  • 3.1. Special plots
  • 3.2. Data menu bar
• 4. The Atoms and Feff Window
  • 4.1. Crystal data
  • 4.2. The Feff tab
  • 4.3. The Paths tab
  • 4.4. The Path-like tab
  • 4.5. The Console tab
  • 4.6. Aggregate Feff calculation
  • 4.7. The stand-alone Atoms application
• 5. The Path page
  • 5.1. Path parameters
  • 5.2. Setting math expressions
  • 5.3. Marking and Plotting
  • 5.4. Using path-like objects
• 6. The GDS window
  • 6.1. Parameter types
  • 6.2. User interaction
• 7. Running a fit
  • 7.1. Sanity checking your fitting model
  • 7.2. The heuristic happiness parameter
  • 7.3. Using path-like objects
• 8. Plotting data
  • 8.1. Using the plot list
  • 8.2. Stacked plots
  • 8.3. Plot Indicators
  • 8.4. Creating and plotting VPaths
• 9. The Log and Journal windows
  • 9.1. The Log window
  • 9.2. The Journal window
• 10. The History window
  • 10.1. Reports on fits
  • 10.2. Plotting fits
• 11. Monitoring things
  • 11.1. The Command buffer
  • 11.2. The Status buffer
  • 11.3. Interacting with Ifeffit
  • 11.4. Debugging Demeter
• 12. Managing preferences
• 13. Worked examples
  • 13.1. Example 1: FeS2
  • 13.2. Example 2: Methyltin
• 14. Crystallography for EXAFS
  • 14.1. Understanding and denoting space groups
  • 14.2. Absorption calculations and experimental corrections
  • 14.3. A worked example (in text!)
• 15. Extended discussions
  • 15.1. Quick first shell
  • 15.2. Characteristic value
  • 15.3. Geometric parametrization of bond length
  • 15.4. Modeling disorder
  • 15.5. Constraints and restraints
  • 15.6. Bond valence sums
  • 15.7. Empirical standards
  • 15.8. Unique potential styles
  • 15.9. Fuzzy degeneracy
  • 15.10. Handling dopants
  • 15.11. 5 & 6 legged paths

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DEMETER is copyright © 2009-2016 Bruce Ravel – This document is copyright © 2016 Bruce Ravel

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