Change search
ReferencesLink to record
Permanent link

Direct link
Automated CORE, RECORD, and GRECORD processing of multi-component PGSE NMR diffusometry data
KTH, School of Chemical Science and Engineering (CHE), Chemistry.
2013 (English)In: European Biophysics Journal, ISSN 0175-7571, E-ISSN 1432-1017, Vol. 42, no 1, 25-32 p.Article in journal (Refereed) Published
Abstract [en]

Pulsed gradient spin-echo (PGSE) NMR techniques have found growing and widespread use for investigation of a variety of physicochemical phenomena in solution, because of their effect on molecular self-diffusion, and for primarily analytical purposes, for example separation of overlapping NMR bandshapes obtained from multi-component samples. A multi-component spectral separation approach previously introduced by the author (named CORE) is founded on the fact that each part of a molecule diffuses at the same rate, and thus PGSE NMR signals from each functional group will attenuate in a fully concerted fashion throughout a PGSE experiment. Numerical separation and analysis of component NMR spectra by CORE processing is therefore stabilized and steered by this prior knowledge constraint. However, even with two components and with similar self-diffusion rates, numerical instability and cross-talk between similar component self-diffusion may appear even with good experimental signal-to-noise ratio and only minor or no component spectral overlap. So-called RECORD processing was recently introduced to accompany the CORE method. In this more robust variant, spectra are divided into several sub-regions that are treated separately and combined in a later stage. The rationale for and advantages of the generic RECORD-based approach are further discussed and illustrated. A further hybrid CORE processing variant named GRECORD is suggested and briefly tested.

Place, publisher, year, edition, pages
2013. Vol. 42, no 1, 25-32 p.
Keyword [en]
CORE, Diffusion, DOSY, NMR, PGSE, RECORD processing
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-117794DOI: 10.1007/s00249-012-0794-8ISI: 000313209800004ScopusID: 2-s2.0-84872495273OAI: diva2:603130
Swedish Research CouncilKnut and Alice Wallenberg Foundation

QC 20130205

Available from: 2013-02-05 Created: 2013-02-05 Last updated: 2013-02-12Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Stilbs, Peter
By organisation
In the same journal
European Biophysics Journal
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 19 hits
ReferencesLink to record
Permanent link

Direct link