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Deer Analysis 2006 − a comprehensive software package for analyzing pulsed ELDOR data


Zimmermann,  Herbert
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

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Jeschke, G., Chechik, V., Ionita, P., Godt, A., Zimmermann, H., Banham, J., et al. (2006). Deer Analysis 2006 − a comprehensive software package for analyzing pulsed ELDOR data. Applied Magnetic Resonance, 30(3-4), 473-498. doi:10.1007/BF03166213.

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.