Evaluation of J coupling constants from peak amplitudes of total correlation spectra

F. Fogolari, Gennaro Esposito, S. Cauci, P. Viglino

Research output: Contribution to journalArticle

Abstract

A novel method is presented for the evaluation of J values from total correlation spectra. The series expansion of the density matrix for a system undergoing isotropic mixing shows that a convenient approximation can be exploited to evaluate the extent of net transfer as a function of J values. Peak amplitude quantitation of short mixing time spectra provides tentative estimates of scalar couplings that can be further refined by fitting the experimental data with theoretical transfers obtained by full density-matrix calculation. The method is applied to conventional 2D TOCSY and heteronuclear resolved relayed TOCSY (SQCTOCSY) spectra of model compounds. The extracted coupling constants agree satisfactorily with the corresponding values obtained by 1D spectrum simulation.

Original languageEnglish (US)
Pages (from-to)49-57
Number of pages9
JournalJournal of Magnetic Resonance - Series A
Volume102
Issue number1
DOIs
StatePublished - Jan 1 1993

Fingerprint

evaluation
series expansion
scalars
estimates
approximation
simulation

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Evaluation of J coupling constants from peak amplitudes of total correlation spectra. / Fogolari, F.; Esposito, Gennaro; Cauci, S.; Viglino, P.

In: Journal of Magnetic Resonance - Series A, Vol. 102, No. 1, 01.01.1993, p. 49-57.

Research output: Contribution to journalArticle

@article{b900f05167c44fc8ad3eacd6f11bc096,
title = "Evaluation of J coupling constants from peak amplitudes of total correlation spectra",
abstract = "A novel method is presented for the evaluation of J values from total correlation spectra. The series expansion of the density matrix for a system undergoing isotropic mixing shows that a convenient approximation can be exploited to evaluate the extent of net transfer as a function of J values. Peak amplitude quantitation of short mixing time spectra provides tentative estimates of scalar couplings that can be further refined by fitting the experimental data with theoretical transfers obtained by full density-matrix calculation. The method is applied to conventional 2D TOCSY and heteronuclear resolved relayed TOCSY (SQCTOCSY) spectra of model compounds. The extracted coupling constants agree satisfactorily with the corresponding values obtained by 1D spectrum simulation.",
author = "F. Fogolari and Gennaro Esposito and S. Cauci and P. Viglino",
year = "1993",
month = "1",
day = "1",
doi = "10.1006/jmra.1993.1067",
language = "English (US)",
volume = "102",
pages = "49--57",
journal = "Journal of Magnetic Resonance",
issn = "1090-7807",
publisher = "Academic Press Inc.",
number = "1",

}

TY - JOUR

T1 - Evaluation of J coupling constants from peak amplitudes of total correlation spectra

AU - Fogolari, F.

AU - Esposito, Gennaro

AU - Cauci, S.

AU - Viglino, P.

PY - 1993/1/1

Y1 - 1993/1/1

N2 - A novel method is presented for the evaluation of J values from total correlation spectra. The series expansion of the density matrix for a system undergoing isotropic mixing shows that a convenient approximation can be exploited to evaluate the extent of net transfer as a function of J values. Peak amplitude quantitation of short mixing time spectra provides tentative estimates of scalar couplings that can be further refined by fitting the experimental data with theoretical transfers obtained by full density-matrix calculation. The method is applied to conventional 2D TOCSY and heteronuclear resolved relayed TOCSY (SQCTOCSY) spectra of model compounds. The extracted coupling constants agree satisfactorily with the corresponding values obtained by 1D spectrum simulation.

AB - A novel method is presented for the evaluation of J values from total correlation spectra. The series expansion of the density matrix for a system undergoing isotropic mixing shows that a convenient approximation can be exploited to evaluate the extent of net transfer as a function of J values. Peak amplitude quantitation of short mixing time spectra provides tentative estimates of scalar couplings that can be further refined by fitting the experimental data with theoretical transfers obtained by full density-matrix calculation. The method is applied to conventional 2D TOCSY and heteronuclear resolved relayed TOCSY (SQCTOCSY) spectra of model compounds. The extracted coupling constants agree satisfactorily with the corresponding values obtained by 1D spectrum simulation.

UR - http://www.scopus.com/inward/record.url?scp=0001884898&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001884898&partnerID=8YFLogxK

U2 - 10.1006/jmra.1993.1067

DO - 10.1006/jmra.1993.1067

M3 - Article

VL - 102

SP - 49

EP - 57

JO - Journal of Magnetic Resonance

JF - Journal of Magnetic Resonance

SN - 1090-7807

IS - 1

ER -