Preprints
https://doi.org/10.5194/mr-2021-52
https://doi.org/10.5194/mr-2021-52

  21 Jun 2021

21 Jun 2021

Review status: a revised version of this preprint is currently under review for the journal MR.

Signal-to-noise ratio in diffusion-ordered spectroscopy: how good is good enough?

Jamie Guest1, Peter Kiraly1,2, Mathias Nilsson1, and Gareth Morris1 Jamie Guest et al.
  • 1Department of Chemistry, University of Manchester, Oxford Road, Manchester, M13 9PL, UK
  • 2JEOL UK Ltd., Bankside, Long Hanborough, OX29 8SP, UK

Abstract. Diffusion-ordered NMR spectroscopy (DOSY) constructs multidimensional spectra displaying signal strength as a function of Larmor frequency and of diffusion coefficient from experimental measurements using pulsed field gradient spin or stimulated echoes. Peak positions in the diffusion domain are determined by diffusion coefficients estimated by fitting experimental data to some variant of the Stejskal-Tanner equation, with the peak widths determined by the standard error estimated in the fitting process. The accuracy and reliability of the diffusion domain in DOSY spectra are therefore determined by the uncertainties in the experimental data, and thus in part by the signal-to-noise ratio of the experimental spectra measured. Here the Cramér-Rao lower bound, Monte Carlo methods and experimental data are used to investigate the relationship between signal-to-noise ratio, experimental parameters, and diffusion domain accuracy in 2D DOSY experiments. Experimental results confirm that sources of error other than noise put an upper limit on the improvement in diffusion domain accuracy obtainable by time averaging.

Jamie Guest et al.

Status: final response (author comments only)

Comment types: AC – author | RC – referee | CC – community | EC – editor | CEC – chief editor | : Report abuse
  • RC1: 'Comment on mr-2021-52', Anonymous Referee #1, 01 Jul 2021
    • AC1: 'Reply on RC1', Gareth Morris, 12 Jul 2021
  • RC2: 'Comment on mr-2021-52', Anonymous Referee #2, 05 Jul 2021
    • AC2: 'Reply to RC2', Gareth Morris, 12 Jul 2021

Jamie Guest et al.

Jamie Guest et al.

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Short summary
Diffusion-ordered spectroscopy (DOSY) seeks to distinguish between the NMR signals of chemical species of different sizes, using experimental measurements of spectra with different diffusion weighting. This paper examines how the signal-to-noise ratio of the experimental data influences the ability to distinguish small differences in diffusion coefficient between species.