Filter diagonalization method for processing PFG NMR data

Beau R. Martini; Vladimir A. Mandelshtam; Gareth A. Morris; Adam A. Colbourne; Lars Mathias Nilsson

doi:10.1016/j.jmr.2013.06.014

Filter diagonalization method for processing PFG NMR data

Beau R. Martini, Vladimir A. Mandelshtam, Gareth A. Morris, Adam A. Colbourne, Lars Mathias Nilsson

Food Analytics and Biotechnology

18 Citations (Scopus)

Abstract

Obtaining diffusion coefficients from PFG NMR diffusion (a.k.a DOSY) data is, in the general case, an illposed problem. Numerous methods for processing such data have therefore been developed, each with different constraints and assumptions. The Regularized Resolvent Transform (RRT) is a proven and robust method for spectral inversion. In earlier papers RRT, albeit very slow, was argued to be superior for DOSY processing to a related algorithm, the Filter Diagonalization Method (FDM). Here FDM is revisited and a new regularization method is implemented, which drastically improves the performance and provides spectra of comparable or better quality to those provided by RRT. Both the RRT and the FDM for DOSY processing have been implemented as options in the free and open source DOSY Toolbox.

Original language	English
Journal	Journal of Magnetic Resonance
Volume	234
Pages (from-to)	125-134
Number of pages	10
ISSN	1090-7807
DOIs	https://doi.org/10.1016/j.jmr.2013.06.014
Publication status	Published - 2013

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title = "Filter diagonalization method for processing PFG NMR data",

abstract = "Obtaining diffusion coefficients from PFG NMR diffusion (a.k.a DOSY) data is, in the general case, an illposed problem. Numerous methods for processing such data have therefore been developed, each with different constraints and assumptions. The Regularized Resolvent Transform (RRT) is a proven and robust method for spectral inversion. In earlier papers RRT, albeit very slow, was argued to be superior for DOSY processing to a related algorithm, the Filter Diagonalization Method (FDM). Here FDM is revisited and a new regularization method is implemented, which drastically improves the performance and provides spectra of comparable or better quality to those provided by RRT. Both the RRT and the FDM for DOSY processing have been implemented as options in the free and open source DOSY Toolbox.",

author = "Martini, {Beau R.} and Mandelshtam, {Vladimir A.} and Morris, {Gareth A.} and Colbourne, {Adam A.} and Nilsson, {Lars Mathias}",

year = "2013",

doi = "10.1016/j.jmr.2013.06.014",

language = "English",

volume = "234",

pages = "125--134",

journal = "Journal of Magnetic Resonance",

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publisher = "Elsevier",

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TY - JOUR

T1 - Filter diagonalization method for processing PFG NMR data

AU - Martini, Beau R.

AU - Mandelshtam, Vladimir A.

AU - Morris, Gareth A.

AU - Colbourne, Adam A.

AU - Nilsson, Lars Mathias

PY - 2013

Y1 - 2013

N2 - Obtaining diffusion coefficients from PFG NMR diffusion (a.k.a DOSY) data is, in the general case, an illposed problem. Numerous methods for processing such data have therefore been developed, each with different constraints and assumptions. The Regularized Resolvent Transform (RRT) is a proven and robust method for spectral inversion. In earlier papers RRT, albeit very slow, was argued to be superior for DOSY processing to a related algorithm, the Filter Diagonalization Method (FDM). Here FDM is revisited and a new regularization method is implemented, which drastically improves the performance and provides spectra of comparable or better quality to those provided by RRT. Both the RRT and the FDM for DOSY processing have been implemented as options in the free and open source DOSY Toolbox.

AB - Obtaining diffusion coefficients from PFG NMR diffusion (a.k.a DOSY) data is, in the general case, an illposed problem. Numerous methods for processing such data have therefore been developed, each with different constraints and assumptions. The Regularized Resolvent Transform (RRT) is a proven and robust method for spectral inversion. In earlier papers RRT, albeit very slow, was argued to be superior for DOSY processing to a related algorithm, the Filter Diagonalization Method (FDM). Here FDM is revisited and a new regularization method is implemented, which drastically improves the performance and provides spectra of comparable or better quality to those provided by RRT. Both the RRT and the FDM for DOSY processing have been implemented as options in the free and open source DOSY Toolbox.

U2 - 10.1016/j.jmr.2013.06.014

DO - 10.1016/j.jmr.2013.06.014

M3 - Journal article

C2 - 23871899

SN - 1090-7807

VL - 234

SP - 125

EP - 134

JO - Journal of Magnetic Resonance

JF - Journal of Magnetic Resonance

ER -

Filter diagonalization method for processing PFG NMR data

Abstract

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