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Theory and Least Squares Fitting of CW ESR Saturation Spectra Using the MOMD Model

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Abstract

CW saturation experiments are widely used in ESR studies of relaxation processes in proteins and lipids. We develop the theory of saturation in ESR spectra in terms of its close relation with that of 2D-ELDOR. Our treatment of saturation is then based on the microscopic order macroscopic disorder (MOMD) model and can be used to fit the full CW saturation spectrum, rather than fitting just the peak–peak amplitude as a function of microwave field \(B_1\) as is commonly done. This requires fewer experiments to yield effects on \(T_1\), as well as provides a more extensive dynamic structural picture, for example, for scanning experiments on different protein sites. The code is released as a publicly available software package in Python that can be used to fit CW saturation spectra from biological samples of interest.

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Data Availability Statement

The data and computer programs that support the findings of this study are available from the corresponding author upon reasonable request.

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Acknowledgements

This work is supported by Grant no. P41GM103521 (NIGMS/NIH) from the National Institute of General Medical Sciences (NIGMS). We also wish to acknowledge the comments of Siddarth Chandrasekaran and Alex Lai.

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Authors and Affiliations

  1. National Biomedical Center for Advanced ESR Technology and Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, 14853, USA

    Pranav Gupta, Boris Dzikovski & Jack H. Freed

  2. Bruker BioSpin Corp, 15 Fortune Drive, Billerica, MA, 01821, USA

    Boris Dzikovski

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  1. Pranav Gupta
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  2. Boris Dzikovski
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  3. Jack H. Freed
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Correspondence to Jack H. Freed.

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Gupta, P., Dzikovski, B. & Freed, J.H. Theory and Least Squares Fitting of CW ESR Saturation Spectra Using the MOMD Model. Appl Magn Reson 53, 699–715 (2022). https://doi.org/10.1007/s00723-021-01390-7

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  • DOI: https://doi.org/10.1007/s00723-021-01390-7

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