EXCURVE My data analysis strategy

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

Why Excurve ? > Pros: • Well suited for users from biology (non-experts) • Comes with ligand <strong>data</strong>-base (amino acids) • Allows for automation of <strong>analysis</strong> / scripts (towards end of presentation) • Small number of parameters to adjust prior start of refinement (defaults work well) • k-space refinement (no filtering, considers the noise in your EXAFS) > Cons: • GUI not very helpful (reduces functionality, not covered today) • To beginners the commands and options are sometimes not obvious • In case defaults are not working well no instructive comment is given on how to proceed Wolfram Meyer-Klaucke | IUCR | August 22 nd , 2011 | Page 2
How to obtain it? Send an email to s.tomic@dl.ac.uk New Tools for the Analysis of EXAFS: The DL EXCURV Package S. Tomic a;¤, B.G. Searle a, A. Wander a, N.M. Harrison a;b, A.J. Dent c, J.F.W. Mosselmans d, and J.E. Inglesfield e a Computational Science and Engineering Department, CCLRC Daresbury Laboratory, Warrington, Cheshire WA4 4AD, UK b Department of Chemistry, Imperial College of Science, Technology and Medicine, London SW7 2AZ, UK c Diamond Light Source Ltd., Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, UK d Synchrotron Radiation Department, CCLRC Daresbury Laboratory, Warrington, Cheshire WA4 4AD, UK e Department of Physics and Astronomy, University of Wales Cardiff, Cardiff CF24 3YB, UK © 2004 Council for the Central Laboratory of the Research Councils CCLRC Technical Report DL-TR-2005-001, ISSN 1362-0207 ¤ Corresponding author. Email addresses: s.tomic@dl.ac.uk (S. Tomic), b.searle@dl.ac.uk (B.G.Searle). Wolfram Meyer-Klaucke | IUCR | August 22 nd , 2011 | Page 3
Page 1: EXCURVE My data analysis strategy W
Page 5 and 6: How to run Excurve ? > Installation
Page 7 and 8: [CuSMo] cluster in CODH 8 (A) Mo-K-
Page 9 and 10: 1. Look at your spectra > Raw XANES
Page 11 and 12: 2. Consider available information D
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

EXCURVE My data analysis strategy

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