EXCURVE My data analysis strategy

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$Rietveld Refinement from Powder Diffraction Data - Max Planck ...$

1. Look at your spectra Typical features occur for: > Raw XANES > Raw EXAFS > Reference XANES > Reference EXAFS > Perform EXAFS refinement > Compare results with element specific bond length > …. Imidazol Heme group Beat nodes Amplitude of spectra Apply a reasonable weighting to obtain a rather constant amplitude up to k= 12.5Å -1 or higher (for biological sample typically k 3 ) If you have no good data, you might waste your time with an ab-initio analysis! Limit analysis to comparisons Wolfram Meyer-Klaucke | IUCR | August 22 nd , 2011 | Page 10
2. Consider available information Define starting model for first shell: > Raw XANES > Raw EXAFS > Reference XANES > Reference EXAFS > Perform EXAFS refinement > Compare results with element specific bond length > …. Typical element types in biological samples: O,N,S Total number of ligands: 2,3,4,5,6 Ratio of ligands: e.g. FeO n N m S k Correlate Debye-Waller parameter for different shells ( e.g. a[1,3] links Debye-Waller factor for 1.shell and 3shell) Introduce central atom and potential ligands: Set Atom1 Cu; Set Atom2 O; Set Atom3 N; Set Atom4 C Wolfram Meyer-Klaucke | IUCR | August 22 nd , 2011 | Page 11
Page 1 and 2: EXCURVE My data analysis strategy W
Page 3 and 4: How to obtain it? Send an email to
Page 5 and 6: How to run Excurve ? > Installation
Page 7 and 8: [CuSMo] cluster in CODH 8 (A) Mo-K-
Page 9: 1. Look at your spectra > Raw XANES
Page 13 and 14: 2. Consider available information >
Page 15 and 16: XAS Data Analysis Overview - an enz
Page 17 and 18: Step 2 - XANES analysis Fe K-edge X
Page 19 and 20: How to run Excurve ? > How to do th
Page 21 and 22: Run Excurve > c r1 2.00 change dist
Page 23 and 24: Part of the Script used to generate
Page 25 and 26: What happens if we use other struct
Page 27 and 28: EXAFS data analysis: The standard w
Page 29 and 30: 2 nd example: > This example will b
Page 31 and 32: Reanalysis of MX and EXAFS data for
Page 33 and 34: Many thanks for your attention Take
Page 35 and 36: Details: Column combination [12] ?
Page 37 and 38: http://www.diamond.ac.uk/dms/Beamli
Page 39 and 40: http://www.diamond.ac.uk/dms/Beamli
Page 41: http://www.diamond.ac.uk/dms/Beamli

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