aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives
Autor(a) principal: | |
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Data de Publicação: | 2012 |
Outros Autores: | |
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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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 |
_version_ |
1815439058733629440 |