DeerLab: a comprehensive software package for analyzing dipolar electron paramagnetic resonance spectroscopy data

Open access
Date
2020Type
- Journal Article
ETH Bibliography
yes
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Abstract
Dipolar electron paramagnetic resonance (EPR) spectroscopy (DEER and other techniques) enables the structural characterization of macromolecular and biological systems by measurement of distance distributions between unpaired electrons on a nanometer scale. The inference of these distributions from the measured signals is challenging due to the ill-posed nature of the inverse problem. Existing analysis tools are scattered over several applications with specialized graphical user interfaces. This renders comparison, reproducibility, and method development difficult. To remedy this situation, we present DeerLab, an open-source software package for analyzing dipolar EPR data that is modular and implements a wide range of methods. We show that DeerLab can perform one-step analysis based on separable non-linear least squares, fit dipolar multi-pathway models to multi-pulse DEER data, run global analysis with non-parametric distributions, and use a bootstrapping approach to fully quantify the uncertainty in the analysis. Show more
Permanent link
https://doi.org/10.3929/ethz-b-000445704Publication status
publishedExternal links
Journal / series
Magnetic ResonanceVolume
Pages / Article No.
Publisher
Copernicus PublicationsOrganisational unit
03810 - Jeschke, Gunnar / Jeschke, Gunnar
Related publications and datasets
Is supplemented by: https://doi.org/10.5194/mr-1-209-2020-supplement
Is part of: https://doi.org/10.3929/ethz-b-000585847
Documents: https://doi.org/10.5281/zenodo.4058605
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ETH Bibliography
yes
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