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A two-stage approach to automatic determination of1H NMR coupling constants

2005; Wiley; Volume: 43; Issue: 10 Linguagem: Inglês

10.1002/mrc.1623

1097-458X

Juan Carlos Cobas, V. Constantino-Castillo, Manuel Martín‐Pastor, Federico del Río‐Portilla,

Metabolomics and Mass Spectrometry Studies

Magnetic Resonance in ChemistryVolume 43, Issue 10 p. 843-848 Research Article A two-stage approach to automatic determination of 1H NMR coupling constants J. C. Cobas, J. C. Cobas Mestrelab Research S.L., Xosé Pasín 6-5C. Santiago de Compostela, A coruña, 15706, SpainSearch for more papers by this authorV. Constantino-Castillo, V. Constantino-Castillo Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, México, D. F., 04510, MexicoSearch for more papers by this authorM. Martín-Pastor, M. Martín-Pastor Laboratorio Integral de Dinámica e Estructura de Biomoléculas José R. Carracido, Unidade de Resonancia Magnética, Edificio Cactus, RIAIDT, Universidad de Santiago de Compostela, 15782, SpainSearch for more papers by this authorF. del Río-Portilla, Corresponding Author F. del Río-Portilla jfrp@servidor.unam.mx Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, México, D. F., 04510, MexicoInstituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, México, D. F., 04510, Mexico.===Search for more papers by this author J. C. Cobas, J. C. Cobas Mestrelab Research S.L., Xosé Pasín 6-5C. Santiago de Compostela, A coruña, 15706, SpainSearch for more papers by this authorV. Constantino-Castillo, V. Constantino-Castillo Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, México, D. F., 04510, MexicoSearch for more papers by this authorM. Martín-Pastor, M. Martín-Pastor Laboratorio Integral de Dinámica e Estructura de Biomoléculas José R. Carracido, Unidade de Resonancia Magnética, Edificio Cactus, RIAIDT, Universidad de Santiago de Compostela, 15782, SpainSearch for more papers by this authorF. del Río-Portilla, Corresponding Author F. del Río-Portilla jfrp@servidor.unam.mx Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, México, D. F., 04510, MexicoInstituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, México, D. F., 04510, Mexico.===Search for more papers by this author First published: 18 July 2005 https://doi.org/10.1002/mrc.1623Citations: 17AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Abstract 1H NMR scalar coupling constants are a rich source of information on molecular structure, but their extraction from spectra can be less than straightforward. Previous approaches to J extraction include methods proposed by Hoye, Golotvin, and the 'modified J-doubling' method. Here we describe the ACCA method, currently implemented in the NMR package MestReC, which allows a high degree of automation in the extraction of coupling patterns even in the case of complex multiplets with sublinewidth splitting. The new approach is illustrated by application to strychnine, for which it has detected previously unreported couplings. Copyright © 2005 John Wiley & Sons, Ltd. Citing Literature Volume43, Issue10October 2005Pages 843-848 RelatedInformation