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Article: Quantitative Evaluation of Cross-Peak Volumes in Multidimensional Spectra by Nonlinear-Least-Squares Curve Fitting

TitleQuantitative Evaluation of Cross-Peak Volumes in Multidimensional Spectra by Nonlinear-Least-Squares Curve Fitting
Authors
Issue Date1995
Citation
Journal Of Magnetic Resonance, Series A, 1995, v. 113 n. 2, p. 185-195 How to Cite?
AbstractA procedure for quantitative evaluation of cross-peak volumes in spectra of any order of dimensions is described; this is based on a generalized algorithm for combining appropriate one-dimensional integrals obtained by nonlinear-least-squares curve-fitting techniques. This procedure is embodied in a program, NDVOL, which has three modes of operation: a fully automatic mode, a manual mode for interactive selection of fitting parameters, and a fast reintegration mode. The procedures used in the NDVOL program to obtain accurate volumes for overlapping cross peaks are illustrated using various simulated overlapping cross-peak patterns. The precision and accuracy of the estimates of cross-peak volumes obtained by application of the program to these simulated cross peaks and to a back-calculated 2D NOESY spectrum of dihydrofolate reductase are presented. Examples are shown of the use of the program with real 2D and 3D data. It is shown that the program is able to provide excellent estimates of volume even for seriously overlapping cross peaks with minimal intervention by the user. © 1995 Academic Press. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/157237
ISSN
1998 Impact Factor: 2.698
1999 SCImago Journal Rankings: 0.934
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorSze, KHen_US
dc.contributor.authorBarsukov, ILen_US
dc.contributor.authorRoberts, GCKen_US
dc.date.accessioned2012-08-08T08:48:19Z-
dc.date.available2012-08-08T08:48:19Z-
dc.date.issued1995en_US
dc.identifier.citationJournal Of Magnetic Resonance, Series A, 1995, v. 113 n. 2, p. 185-195en_US
dc.identifier.issn1064-1858en_US
dc.identifier.urihttp://hdl.handle.net/10722/157237-
dc.description.abstractA procedure for quantitative evaluation of cross-peak volumes in spectra of any order of dimensions is described; this is based on a generalized algorithm for combining appropriate one-dimensional integrals obtained by nonlinear-least-squares curve-fitting techniques. This procedure is embodied in a program, NDVOL, which has three modes of operation: a fully automatic mode, a manual mode for interactive selection of fitting parameters, and a fast reintegration mode. The procedures used in the NDVOL program to obtain accurate volumes for overlapping cross peaks are illustrated using various simulated overlapping cross-peak patterns. The precision and accuracy of the estimates of cross-peak volumes obtained by application of the program to these simulated cross peaks and to a back-calculated 2D NOESY spectrum of dihydrofolate reductase are presented. Examples are shown of the use of the program with real 2D and 3D data. It is shown that the program is able to provide excellent estimates of volume even for seriously overlapping cross peaks with minimal intervention by the user. © 1995 Academic Press. All rights reserved.en_US
dc.languageengen_US
dc.relation.ispartofJournal of Magnetic Resonance, Series Aen_US
dc.titleQuantitative Evaluation of Cross-Peak Volumes in Multidimensional Spectra by Nonlinear-Least-Squares Curve Fittingen_US
dc.typeArticleen_US
dc.identifier.emailSze, KH:khsze@hku.hken_US
dc.identifier.authoritySze, KH=rp00785en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1006/jmra.1995.1079en_US
dc.identifier.scopuseid_2-s2.0-0011862350en_US
dc.identifier.volume113en_US
dc.identifier.issue2en_US
dc.identifier.spage185en_US
dc.identifier.epage195en_US
dc.identifier.isiWOS:A1995QW15800007-
dc.identifier.scopusauthoridSze, KH=7006735061en_US
dc.identifier.scopusauthoridBarsukov, IL=35586964900en_US
dc.identifier.scopusauthoridRoberts, GCK=7403400348en_US

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