aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives
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),...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2012 |
| País: | Brasil |
| Institución: | Universidade Federal de Lavras (UFLA) |
| Repositorio: | Repositório Institucional da UFLA |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.ufla.br:1/4743 |
| Acceso en línea: | https://repositorio.ufla.br/handle/1/4743 http://www.sciencedirect.com/science/article/pii/S0023643812004689 |
| Access Level: | acceso abierto |
| Palabra clave: | aug-MIA-QSPR Halogenated disaccharide derivatives Sweeteners Prediction |
| Sumario: | 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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