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research article

Fast and accurate algorithm for the simulation of NMR spectra of large spin systems

Castillo, Andres M.
•
Patiny, Luc  
•
Wist, Julien
2011
Journal of Magnetic Resonance

The computational cost for the simulation of NMR spectra grows exponentially with the number of nuclei. Today, the memory available to store the Hamiltonian limits the size of the system that can be studied. Modern computers enable to tackle systems containing up to 13 spins [1], which obviously does not allow to study most molecules of interest in research. This issue can be addressed by identifying groups of spins or fragments that are not or only weakly interacting together, i.e., that only share weakly coupled spin pairs. Such a fragmentation is only permitted in the weak coupling regime, i.e., when the coupling interaction is weak compared to the difference in chemical shift of the coupled spins. Here, we propose a procedure that removes weak coupling interactions in order to split the spin system efficiently and to correct a posteriori for the effect of the neglected couplings. This approach yields accurate spectra when the adequate interactions are removed, i.e., between spins only involved in weak coupling interactions, but fails otherwise. As a result, the computational time for the simulation of 1D spectra grows linearly with the size of the spin system. (C) 2010 Elsevier Inc. All rights reserved.

  • Details
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Type
research article
DOI
10.1016/j.jmr.2010.12.008
Web of Science ID

WOS:000289270900003

Author(s)
Castillo, Andres M.
Patiny, Luc  
Wist, Julien
Date Issued

2011

Publisher

Academic Press Inc - Elsevier Science

Published in
Journal of Magnetic Resonance
Volume

209

Start page

123

End page

130

Subjects

Quantum spin dynamics

•

Spectra Simulation

•

Nmr

•

Scalar coupling

•

Clustering

•

H-1-Nmr Chemical-Shifts

•

Neural-Networks

•

Magnetic-Resonance

•

Computer-Program

•

Prediction

•

Interface

•

Database

•

N-15

•

C-13

•

H-1

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ISIC-GE  
Available on Infoscience
December 16, 2011
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/74270
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