Computer-Assisted Approach to Structural Elucidation of Lignans

dc.creatorCOSTANTIN, Mara B.
dc.creatorFERREIRA, Marcelo J. P.
dc.creatorRODRIGUES, Gilberto V.
dc.creatorEMERENCIANO, Vicente P.
dc.date.accessioned2012-10-20T05:24:18Z
dc.date.accessioned2018-07-04T15:49:56Z
dc.date.available2012-10-20T05:24:18Z
dc.date.available2018-07-04T15:49:56Z
dc.date.created2012-10-20T05:24:18Z
dc.date.issued2008
dc.identifierSPECTROSCOPY LETTERS, v.41, n.8, p.405-421, 2008
dc.identifier0038-7010
dc.identifierhttp://producao.usp.br/handle/BDPI/31368
dc.identifier10.1080/00387010802371817
dc.identifierhttp://dx.doi.org/10.1080/00387010802371817
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1628006
dc.description.abstractThis paper reports an expert system (SISTEMAT) developed for structural determination of diverse chemical classes of natural products, including lignans, based mainly on 13C NMR and 1H NMR data of these compounds. The system is composed of five programs that analyze specific data of a lignan and shows a skeleton probability for the compound. At the end of analyses, the results are grouped, the global probability is computed, and the most probable skeleton is exhibited to the user. SISTEMAT was able to properly predict the skeletons of 80% of the 30 lignans tested, demonstrating its advantage during the structural elucidation course in a short period of time.
dc.languageeng
dc.publisherTAYLOR & FRANCIS INC
dc.relationSpectroscopy Letters
dc.rightsCopyright TAYLOR & FRANCIS INC
dc.rightsrestrictedAccess
dc.subjectcomputer-aided analyses
dc.subjectlignans
dc.subjectNMR
dc.subjectstructure elucidation
dc.titleComputer-Assisted Approach to Structural Elucidation of Lignans
dc.typeArtículos de revistas


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