Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/4828
Title: aug-MIA-QSPR study of guanidine derivative sweeteners
Keywords: Guanidine derivatives
Sweeteners
aug-MIA-QSPR
Chemometrics
Issue Date: 25-May-2013
Publisher: Federation of European Chemical Societies
Citation: NUNES, C. A.; FREITAS, M.P. aug-MIA-QSPR study of guanidine derivative sweeteners. European Food Research & Technology, Berlin, v. 237, n. 4, p. 565-570, Oct. 2013.
Abstract: The sweetness values relative to sucrose (RS) of a series of sweet-tasting guanidine derivatives have been modeled using augmented multivariate image analysis applied to quantitative structure–property relationship (aug-MIA-QSPR). This QSPR approach is based on 2D molecular shape, as well as atomic sizes and colors to encode chemical, physical and biological properties. A 2 predictive model with r 2 = 0.955, q 2 = 0.731 and r test 1⁄4 0:571 was used to estimate log(RS) of two novel sweet- tasting guanidine derivatives, which were built from the combination of substructures of the sweetest derivatives along the series. Given the synergistic effect of different substituents to provide new molecules, promising guani- dine sweeteners are proposed for further synthesis.
URI: http://link.springer.com/article/10.1007%2Fs00217-013-2032-8
http://repositorio.ufla.br/jspui/handle/1/4828
Appears in Collections:DCA - Artigos publicados em periódicos

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