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Computer Aided Aroma Design. II. Quantitative structure-odour relationship

Korichi, Mourad and Gerbaud, Vincent and Talou, Thierry and Floquet, Pascal and Meniai, A.-Hassan and Nacef, Saci Computer Aided Aroma Design. II. Quantitative structure-odour relationship. (2008) Chemical Engineering and Processing, vol. 4 (n° 11). 1912-1925 . ISSN 0255-2701

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Official URL: http://dx.doi.org/10.1016/j.cep.2008.02.009

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 their odour quality are definitely subjective or their odour intensity are partly subjective as stated in Rossitier’s review (1996). The CAAD methodology and a novel molecular framework were presented in part I. Part II focuses on a classification methodology to characterize the odour quality of molecules based on Structure – Odour Relation (SOR). Using 2D and 3D molecular descriptors, Linear Discriminant Analysis (LDA) and Artificial Neural Network are compared in favour of LDA. The classification into balsamic / non balsamic quality was satisfactorily solved. The classification among five sub notes of the balsamic quality was less successful, partly due to the selection of the Aldrich’s Catalog as the reference classification. For the second case, it is shown that the sweet sub note considered in Aldrich’s Catalog is not a relevant sub note, confirming the alternative and popular classification of Jaubert et al., (1995), the field of odours.

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:French research institutions > Institut National de la Recherche Agronomique - INRA
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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