Analytical solution of the PELDOR inverse problem using the integral Mellin transform

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Abstract

We describe a new model-free approach to solve the inverse problem in pulsed double electron-electron resonance (PELDOR, also known as DEER) spectroscopy and obtain the distance distribution function between two radicals from time-domain PELDOR data. The approach is based on analytical solutions of the Fredholm integral equations of the first kind using integral Mellin transforms to provide the distance distribution function directly. The approach appears to confine the noise in the computed distance distribution to short distances and does not introduce systematic distortions. Thus, the proposed analysis method can be a useful supplement to current methods to determine complicated distance distributions.

Original languageEnglish
Pages (from-to)32381-32388
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number48
DOIs
Publication statusPublished - 13 Dec 2017

Keywords

  • ELECTRON-ELECTRON RESONANCE
  • PAIR DISTANCE DISTRIBUTIONS
  • TIKHONOV REGULARIZATION
  • DEER SPECTROSCOPY
  • MAXIMUM-ENTROPY
  • SPIN-RESONANCE
  • PULSED ELDOR
  • EPR
  • SOLIDS
  • ECHO

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