Deep neural network processing of DEER data.

Abstract:

:The established model-free methods for the processing of two-electron dipolar spectroscopy data [DEER (double electron-electron resonance), PELDOR (pulsed electron double resonance), DQ-EPR (double-quantum electron paramagnetic resonance), RIDME (relaxation-induced dipolar modulation enhancement), etc.] use regularized fitting. In this communication, we describe an attempt to process DEER data using artificial neural networks trained on large databases of simulated data. Accuracy and reliability of neural network outputs from real experimental data were found to be unexpectedly high. The networks are also able to reject exchange interactions and to return a measure of uncertainty in the resulting distance distributions. This paper describes the design of the training databases, discusses the training process, and rationalizes the observed performance. Neural networks produced in this work are incorporated as options into Spinach and DeerAnalysis packages.

journal_name

Sci Adv

journal_title

Science advances

authors

Worswick SG,Spencer JA,Jeschke G,Kuprov I

doi

10.1126/sciadv.aat5218

subject

Has Abstract

pub_date

2018-08-24 00:00:00

pages

eaat5218

issue

8

issn

2375-2548

pii

aat5218

journal_volume

4

pub_type

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