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Computer Aided Aroma Design. I. Molecular knowledge framework

Korichi, Mourad and Gerbaud, Vincent and Floquet, Pascal and Meniai, A.-Hassan and Nacef, Salif and Joulia, Xavier Computer Aided Aroma Design. I. Molecular knowledge framework. (2008) Chemical Engineering and Processing, vol. 4 (n° 11). pp. 1902-1911. ISSN 0255-2701

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Official URL: http://dx.doi.org/10.1016/j.cep.2008.02.008

Abstract

Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties, which can be difficult when complex molecular structures like odours are sought and when their odour quality are definitely subjective whereas their odour intensity are partly subjective as stated in Rossitier’s review (1996). In part I, provided that classification rules like those presented in part II exist to assess the odour quality, the CAAD methodology presented proceeds with a multilevel approach matched by a versatile and novel molecular framework. It can distinguish the infinitesimal chemical structure differences, like in isomers, that are responsible for different odour quality and intensity. Besides, its chemical graph concepts are well suited for genetic algorithm sampling techniques used for an efficient screening of large molecules such as aroma. Finally, an input/output XML format based on the aggregation of CML and ThermoML enables to store the molecular classes but also any subjective or objective property values computed during the CAAD process.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Chemical Engineering and Processing website : http://www.sciencedirect.com/science/journal/02552701
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:Other partners > Université Kasdi Merbah Ouargla (ALGERIA)
Université de Toulouse > Institut National Polytechnique de Toulouse - INPT
Other partners > Université Mentouri Constantine - UMC (ALGERIA)
Université de Toulouse > Université Paul Sabatier-Toulouse III - UPS
French research institutions > Centre National de la Recherche Scientifique - CNRS
Other partners > Université Ferhat Abbas Sétif - UFAS (ALGERIA)
Laboratory name:
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Deposited By: Vincent GERBAUD

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