pyDEER Documentation

pyDEER is a python package for processing double electron-electron resonance (DEER) data.

Features:

• Import Elexsys data
• Tikhonov Regularization
• Tikhonov Regularization with non-negative contraints
• Gaussian based model fitting

To install from pip:

python -m pip install pyDEER

Contents:

• Installing pyDEER
  • Installing with pip
  • Requirements
• Quick-Start Guide
  • Importing pyDEER
  • Importing Elexsys Data
  • Generating Simulated Data
  • Tikhonov Regularization
  • Model Free Regularization
  • Tikhonov L-curve
  • Gaussian Based Model
• tikreg Module
  • Functions
• elexsys Module
  • Functions
  • Example - 1d elexsys data
  • Example - 2d elexsys data
• awg Module
  • Functions

References

1.) Yun-Wei Chiang, Peter P. Borbat, Jack H. Freed, The determination of pair distance distributions by pulsed ESR using Tikhonov regularization, J. Magn. Reson. 172 (2005) https://doi.org/10.1016/j.jmr.2004.10.012

2.) Yun-Wei Chiang, Peter P. Borbat, Jack H. Freed, Maximum entropy: A complement to Tikhonov regularization for determination of pair distance distributions by pulsed ESR, J. Magn. Reson. 177 (2005) https://doi.org/10.1016/j.jmr.2005.07.021

3.) Thomas H. Edwards, Stefan Stoll, Optimal Tikhonov regularization for DEER spectroscopy, J. Magn. Reson. 288 (2018) https://doi.org/10.1016/j.jmr.2018.01.021

Indices and tables

• Index
• Module Index
• Search Page