Applied Magnetic Resonance

, Volume 30, Issue 3, pp 473–498

DeerAnalysis2006—a comprehensive software package for analyzing pulsed ELDOR data

  • G. Jeschke
  • V. Chechik
  • P. Ionita
  • A. Godt
  • H. Zimmermann
  • J. Banham
  • C. R. Timmel
  • D. Hilger
  • H. Jung
Article

DOI: 10.1007/BF03166213

Cite this article as:
Jeschke, G., Chechik, V., Ionita, P. et al. Appl. Magn. Reson. (2006) 30: 473. doi:10.1007/BF03166213

Abstract

Pulsed electron-electron double resonance techniques such as the four-pulse double electron-electron resonance experiment measure a dipolar evolution function of the sample. For a sample consisting of spin-carrying nanoobjects, this function is the product of a form factor, corresponding to the internal structure of the nanoobject, and a background factor, corresponding to the distribution of nanoobjects in space. The form factor contains information on the spin-to-spin distance distribution within the nanoobject and on the average number of spins per nanoobject, while the background factor depends on constraints, such as a confinement of the nanoobjects to a two-dimensional layer. Separation of the dipolar evolution function into these two contributions and extraction of the spin-to-spin distance distribution require numerically stable mathematical algorithms that can handle data for different classes of samples, e.g., spin-labelled biomacromolecules and synthetic materials. Furthermore, experimental imperfections such as the limited excitation bandwidth of microwave pulses need to be considered. The software package DeerAnalysis2006 provides access to a comprehensive set of tools for such data analysis within a common user interface. This interface allows for several tests of the reliability and precision of the extracted information. User-supplied models for the spin-to-spin distance distribution within a certain class of nanoobjects can be added to an existing library and be fitted with a universal algorithm.

Copyright information

© Springer 2006

Authors and Affiliations

  • G. Jeschke
    • 1
  • V. Chechik
    • 2
  • P. Ionita
    • 2
  • A. Godt
    • 3
  • H. Zimmermann
    • 4
  • J. Banham
    • 5
    • 6
  • C. R. Timmel
    • 6
  • D. Hilger
    • 7
  • H. Jung
    • 7
  1. 1.Max Planck Institute for Polymer ResearchMainzGermany
  2. 2.Department of ChemistryUniversity of YorkHeslingtonUK
  3. 3.Department for ChemistryUniversity BielefeldBielefeldGermany
  4. 4.Max Planck Institute for Medical ResearchHeidelbergGermany
  5. 5.Physical and Theoretical Chemistry LaboratoryUniversity of OxfordOxfordUK
  6. 6.Inorganic Chemistry LaboratoryUniversity of OxfordOxfordUK
  7. 7.Department Biology ILudwig-Maximilians-Universität MünchenMünchenGermany