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 Advjournal_title
Science advancesauthors
Worswick SG,Spencer JA,Jeschke G,Kuprov Idoi
10.1126/sciadv.aat5218subject
Has Abstractpub_date
2018-08-24 00:00:00pages
eaat5218issue
8issn
2375-2548pii
aat5218journal_volume
4pub_type
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