TY - JOUR

T1 - Non-uniform sampling in pulse dipolar spectroscopy by EPR

T2 - The redistribution of noise and the optimization of data acquisition

AU - Matveeva, Anna G.

AU - Syryamina, Victoria N.

AU - Nekrasov, Vyacheslav M.

AU - Bowman, Michael K.

N1 - Funding Information: The authors are thankful to Prof. Sergei A. Dzuba and Dr. Nikolay Isaev for helpful discussions and advice. This study was supported by the Ministry of Science and Higher Education of the Russian Federation (grant 14.W03.31.0034); AGM worked within the State Assignment to ISSCM SB RAS (project no. FWUS-2021-0005) by the Ministry of Science and Higher Education, VMN and VNS worked within the State Assignment to ICKC SB RAS (VMN – project no. AAAA-A21-121011390039-8, VNS – project no. AAAA-A21-121011390038-1) by the Ministry of Science and Higher Education. Publisher Copyright: © 2021 the Owner Societies. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

PY - 2021/5/5

Y1 - 2021/5/5

N2 - Pulse dipolar spectroscopy (PDS) in Electron Paramagnetic Resonance (EPR) is the method of choice for determining the distance distribution function for mono-, bi- or multi- spin-labeled macromolecules and nanostructures. PDS acquisition schemes conventionally use uniform sampling of the dipolar trace, but non-uniform sampling (NUS) schemes can decrease the total measurement time or increase the accuracy of the resulting distance distributions. NUS requires optimization of the data acquisition scheme, as well as changes in data processing algorithms to accommodate the non-uniformly sampled data. We investigate in silico the applicability of the NUS approach in PDS, considering its effect on random, truncation and sampling noise in the experimental data. Each type of noise in the time-domain data propagates differently and non-uniformly into the distance spectrum as errors in the distance distribution. NUS schemes seem to be a valid approach for increasing sensitivity and/or throughput in PDS by decreasing and redistributing noise in the distance spectrum so that it has less impact on the distance spectrum.

AB - Pulse dipolar spectroscopy (PDS) in Electron Paramagnetic Resonance (EPR) is the method of choice for determining the distance distribution function for mono-, bi- or multi- spin-labeled macromolecules and nanostructures. PDS acquisition schemes conventionally use uniform sampling of the dipolar trace, but non-uniform sampling (NUS) schemes can decrease the total measurement time or increase the accuracy of the resulting distance distributions. NUS requires optimization of the data acquisition scheme, as well as changes in data processing algorithms to accommodate the non-uniformly sampled data. We investigate in silico the applicability of the NUS approach in PDS, considering its effect on random, truncation and sampling noise in the experimental data. Each type of noise in the time-domain data propagates differently and non-uniformly into the distance spectrum as errors in the distance distribution. NUS schemes seem to be a valid approach for increasing sensitivity and/or throughput in PDS by decreasing and redistributing noise in the distance spectrum so that it has less impact on the distance spectrum.

UR - http://www.scopus.com/inward/record.url?scp=85105657804&partnerID=8YFLogxK

U2 - 10.1039/d1cp00705j

DO - 10.1039/d1cp00705j

M3 - Article

C2 - 33881433

AN - SCOPUS:85105657804

VL - 23

SP - 10335

EP - 10346

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 17

ER -