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DeerAnalysis2006—a comprehensive software package for analyzing pulsed ELDOR data

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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.

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Authors and Affiliations

  1. Max Planck Institute for Polymer Research, Postfach 3148, 55021, Mainz, Germany

    G. Jeschke

  2. Department of Chemistry, University of York, Heslington, York, UK

    V. Chechik & P. Ionita

  3. Department for Chemistry, University Bielefeld, Bielefeld, Germany

    A. Godt

  4. Max Planck Institute for Medical Research, Heidelberg, Germany

    H. Zimmermann

  5. Physical and Theoretical Chemistry Laboratory, University of Oxford, Oxford, UK

    J. Banham

  6. Inorganic Chemistry Laboratory, University of Oxford, Oxford, UK

    J. Banham & C. R. Timmel

  7. Department Biology I, Ludwig-Maximilians-Universität München, München, Germany

    D. Hilger & H. Jung

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  1. G. Jeschke
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  2. V. Chechik
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  3. P. Ionita
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  4. A. Godt
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  5. H. Zimmermann
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  6. J. Banham
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  7. C. R. Timmel
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  8. D. Hilger
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  9. H. Jung
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Correspondence to G. Jeschke.

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Jeschke, G., Chechik, V., Ionita, P. et al. DeerAnalysis2006—a comprehensive software package for analyzing pulsed ELDOR data. Appl. Magn. Reson. 30, 473–498 (2006). https://doi.org/10.1007/BF03166213

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  • DOI: https://doi.org/10.1007/BF03166213

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