aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives

Detalhes bibliográficos
Autor(a) principal: Nunes, C. A.
Data de Publicação: 2012
Outros Autores: Freitas, M. P.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFLA
Texto Completo: http://www.sciencedirect.com/science/article/pii/S0023643812004689
http://repositorio.ufla.br/jspui/handle/1/4743
Resumo: Multivariate image analysis applied to quantitative structureeproperty relationships (MIA-QSPR) was used to model the sweetness values relative to sucrose, log (RS), of a series of 40 disaccharides. Two dimensional molecular shape and atomic sizes were capable of predicting the changes in log (RS), giving results of calibration (R 2 1⁄4 0.97) and validation (R 2CV 1⁄4 0.86 and R 2test 1⁄4 0.94) very satisfactory. A novel polyhalogenated derivative with high estimated sweetness was proposed and a glucophoric pattern based on the well-known AH-B- g system has been discussed. The technique avoids unnecessary time and cost-demanding procedures, since new compounds (e.g. food additives) can be designed and their property estimated prior to compound preparation.
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spelling aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivativesaug-MIA-QSPRHalogenated disaccharide derivativesSweetenersPredictionMultivariate image analysis applied to quantitative structureeproperty relationships (MIA-QSPR) was used to model the sweetness values relative to sucrose, log (RS), of a series of 40 disaccharides. Two dimensional molecular shape and atomic sizes were capable of predicting the changes in log (RS), giving results of calibration (R 2 1⁄4 0.97) and validation (R 2CV 1⁄4 0.86 and R 2test 1⁄4 0.94) very satisfactory. A novel polyhalogenated derivative with high estimated sweetness was proposed and a glucophoric pattern based on the well-known AH-B- g system has been discussed. The technique avoids unnecessary time and cost-demanding procedures, since new compounds (e.g. food additives) can be designed and their property estimated prior to compound preparation.Swiss Society of Food Science and Technology (SGLWT/SOSSTA)2014-12-03T19:38:56Z2014-12-03T19:38:56Z2012-11-21info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleNUNES, C. A.; FREITAS, M. P. aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives. LWT- Food Science and Technology, Zürich, v. 51, n. 2, p. 405-408, May 2013.http://www.sciencedirect.com/science/article/pii/S0023643812004689http://repositorio.ufla.br/jspui/handle/1/4743LWT- Food Science and Technologyreponame:Repositório Institucional da UFLAinstname:Universidade Federal de Lavras (UFLA)instacron:UFLANunes, C. A.Freitas, M. P.info:eu-repo/semantics/openAccesseng2014-12-03T19:38:56Zoai:localhost:1/4743Repositório InstitucionalPUBhttp://repositorio.ufla.br/oai/requestnivaldo@ufla.br || repositorio.biblioteca@ufla.bropendoar:2014-12-03T19:38:56Repositório Institucional da UFLA - Universidade Federal de Lavras (UFLA)false
dc.title.none.fl_str_mv aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives
title aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives
spellingShingle aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives
Nunes, C. A.
aug-MIA-QSPR
Halogenated disaccharide derivatives
Sweeteners
Prediction
title_short aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives
title_full aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives
title_fullStr aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives
title_full_unstemmed aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives
title_sort aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives
author Nunes, C. A.
author_facet Nunes, C. A.
Freitas, M. P.
author_role author
author2 Freitas, M. P.
author2_role author
dc.contributor.author.fl_str_mv Nunes, C. A.
Freitas, M. P.
dc.subject.por.fl_str_mv aug-MIA-QSPR
Halogenated disaccharide derivatives
Sweeteners
Prediction
topic aug-MIA-QSPR
Halogenated disaccharide derivatives
Sweeteners
Prediction
description Multivariate image analysis applied to quantitative structureeproperty relationships (MIA-QSPR) was used to model the sweetness values relative to sucrose, log (RS), of a series of 40 disaccharides. Two dimensional molecular shape and atomic sizes were capable of predicting the changes in log (RS), giving results of calibration (R 2 1⁄4 0.97) and validation (R 2CV 1⁄4 0.86 and R 2test 1⁄4 0.94) very satisfactory. A novel polyhalogenated derivative with high estimated sweetness was proposed and a glucophoric pattern based on the well-known AH-B- g system has been discussed. The technique avoids unnecessary time and cost-demanding procedures, since new compounds (e.g. food additives) can be designed and their property estimated prior to compound preparation.
publishDate 2012
dc.date.none.fl_str_mv 2012-11-21
2014-12-03T19:38:56Z
2014-12-03T19:38:56Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv NUNES, C. A.; FREITAS, M. P. aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives. LWT- Food Science and Technology, Zürich, v. 51, n. 2, p. 405-408, May 2013.
http://www.sciencedirect.com/science/article/pii/S0023643812004689
http://repositorio.ufla.br/jspui/handle/1/4743
identifier_str_mv NUNES, C. A.; FREITAS, M. P. aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives. LWT- Food Science and Technology, Zürich, v. 51, n. 2, p. 405-408, May 2013.
url http://www.sciencedirect.com/science/article/pii/S0023643812004689
http://repositorio.ufla.br/jspui/handle/1/4743
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Swiss Society of Food Science and Technology (SGLWT/SOSSTA)
publisher.none.fl_str_mv Swiss Society of Food Science and Technology (SGLWT/SOSSTA)
dc.source.none.fl_str_mv LWT- Food Science and Technology
reponame:Repositório Institucional da UFLA
instname:Universidade Federal de Lavras (UFLA)
instacron:UFLA
instname_str Universidade Federal de Lavras (UFLA)
instacron_str UFLA
institution UFLA
reponame_str Repositório Institucional da UFLA
collection Repositório Institucional da UFLA
repository.name.fl_str_mv Repositório Institucional da UFLA - Universidade Federal de Lavras (UFLA)
repository.mail.fl_str_mv nivaldo@ufla.br || repositorio.biblioteca@ufla.br
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