A PRELIMINARY QUANTITATIVE STRUCTURE-RELATIVE SWEETNESS RELATIONSHIP

Abstract:

A pbkp_redictive quantitative structure-relative sweetness relationship (QSRSR) was developed using a data set of 202 sugars and sweeteners. The Dragon software was used to calculate 1932 non-conformational molecular descriptors, which were then analyzed through a multivariable linear regression analysis together with the wellknown replacement method (RM) variable subset selection technique. A seven-parameter model is achieved. For the model validation, the data set was split into a traning set (142 sweeteners) and a test set (60 sweeteners). The results reflect that the spectral positive sum from the weighted-by-mass Burden matrix [SpPos_B (m)], which belong to the 2D matrix-based descriptors, has a high relevance as a synergic effect for this purpose, ie, it has the higher value of the standardized coefficients. Thus, this model can be used in order to pbkp_redict the sweetness of both unevaluated and un-synthesized sweeteners, as well as complements other studies reported in the literature.

Año de publicación:

2015

Keywords:

Fuente:

google