Preprints
https://doi.org/10.5194/mr-2022-18
https://doi.org/10.5194/mr-2022-18
 
04 Nov 2022
04 Nov 2022
Status: this preprint is currently under review for the journal MR.

Simulation of NMR spectra at zero- and ultra-low field from A to Z – a tribute to Prof. Konstantin L’vovich Ivanov

Quentin Stern1 and Kirill Sheberstov2 Quentin Stern and Kirill Sheberstov
  • 1Univ Lyon, CNRS, ENS Lyon, UCBL, Université de Lyon, CRMN UMR 5280, 69100 Villeurbanne, France
  • 2Laboratoire des biomolécules, LBM, Département de chimie, École normale supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, France

Abstract. Simulating NMR experiments may appear mysterious and even daunting for those who are new to the field. Yet, broken down into pieces, the process may turn out to be easier than expected. Quite to the opposite, it is in fact a powerful and playful means to get insights into the spin dynamics of NMR experiments. In this Tutorial Paper, we show step by step how some NMR experiments can be simulated, assuming as little prior knowledge from the reader as possible. We focus on the case of NMR at zero- and ultra-low field, an emerging modality of NMR in which the spin dynamics is dominated by spin-spin interactions rather than spin-field interactions, as is usually the case of conventional high-field NMR. We first show how to simulate spectra numerically. In a second step, we detail an approach to construct an eigenbasis for systems of spin-½ nuclei at zero-field. We then use it to interpret the numerical simulations. In this attempt to make NMR simulation approachable, the authors wish to pay a tribute to Prof. Konstantin L’vovich Ivanov, a great scientist and pedagogue who passed away on March 5th 2021.

Quentin Stern and Kirill Sheberstov

Status: open (until 09 Dec 2022)

Comment types: AC – author | RC – referee | CC – community | EC – editor | CEC – chief editor | : Report abuse
  • RC1: 'Comment on mr-2022-18', Anonymous Referee #1, 07 Nov 2022 reply
    • AC1: 'Reply on RC1', Quentin Stern, 14 Nov 2022 reply
    • CC1: 'Reply on RC1', Tom Barbara, 15 Nov 2022 reply
      • CC2: 'Reply on CC1', Tom Barbara, 16 Nov 2022 reply
    • RC2: 'Reply on RC1', Anonymous Referee #1, 17 Nov 2022 reply

Quentin Stern and Kirill Sheberstov

Model code and software

Fourier transform and simulations of spectra Quentin Stern and Kirill Sheberstov https://doi.org/10.5281/zenodo.7271319

Quentin Stern and Kirill Sheberstov

Viewed

Total article views: 376 (including HTML, PDF, and XML)
HTML PDF XML Total Supplement BibTeX EndNote
284 77 15 376 25 4 3
  • HTML: 284
  • PDF: 77
  • XML: 15
  • Total: 376
  • Supplement: 25
  • BibTeX: 4
  • EndNote: 3
Views and downloads (calculated since 04 Nov 2022)
Cumulative views and downloads (calculated since 04 Nov 2022)

Viewed (geographical distribution)

Total article views: 363 (including HTML, PDF, and XML) Thereof 363 with geography defined and 0 with unknown origin.
Country # Views %
  • 1
1
 
 
 
 
Latest update: 27 Nov 2022
Download
Short summary
This Tutorial Paper shows how to simulate NMR spectra at zero- ultra low-field. The process is presented in detail, including the tricks that are usually omitted from research papers and assuming as little prior knowledge from the reader as possible. In this attempt to make NMR simulation approachable, the authors wish to pay a tribute to the late Prof. Konstantin L’vovich Ivanov.