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Application of frequency domain deconvolution to DQF‐COSY spectra for the determination of coupling constants as a tool for signal assignment based on coupling networks
Author(s) -
Jeannerat Damien
Publication year - 2000
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/(sici)1097-458x(200003)38:3<156::aid-mrc610>3.0.co;2-r
Subject(s) - chemistry , deconvolution , coupling constant , signal (programming language) , coupling (piping) , frequency domain , spectral line , time domain , biological system , analytical chemistry (journal) , computational chemistry , nuclear magnetic resonance , algorithm , chromatography , physics , mathematical analysis , particle physics , astronomy , computer vision , biology , programming language , mechanical engineering , mathematics , computer science , engineering
Scalar coupling constants can be extracted from the cross peaks of correlation spectra by applying deconvolution to the frequency domain. This requires high resolution in the directly detected dimension. A three‐step automated procedure is presented as a free package running in combination with a major commercial processing software. The initial step allows one to measure coupling constants in an interactive manner in high‐resolution cross‐peak multiplets of weakly coupled spin systems. The user can follow the recursive analysis to assess the reliability of the results. If needed, the course of the automatic procedure can be changed. A second module compiles the data of the cross‐peak analysis and assembles the proton spin network. The algorithm assigns data to a given nucleus if it encounters full consistency of both chemical shifts and coupling constants in all relevant cross peaks. The pairing of signals symmetric with respect to the diagonal defines the connectivity of the spin network. The last module displays the coupling network in a pleasing presentation. Application to androst‐4‐ene‐3, 17‐dione is presented. This example shows that assignment of the coupling network to the molecular structure becomes straightforward. Copyright © 2000 John Wiley & Sons, Ltd.