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Quantitative Structure - Odor Relationship: Using of Multidimensional Data Analysis and Neutral Network Approaches

Korichi, Mourad and Gerbaud, Vincent and Floquet, Pascal and Meniai, A.-Hassan and Nacef, Salif and Joulia, Xavier Quantitative Structure - Odor Relationship: Using of Multidimensional Data Analysis and Neutral Network Approaches. (2006) In: 16th European Symposium on Computer Aided Process Engineering (ESCAPE 16) and 9th International Symposium on Process Systems Engineering, 17-19 July 2006 , Garmisch PartenKirschen, Allemagne .

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Official URL: http://dx.doi.org/10.1016/S1570-7946(06)80159-8

Abstract

Structure - odor relationships (SOR) are key issues for the synthesis of new odorant molecules. But, this relation is hard to model, due to limited understanding of olfaction phenomena and the subjectivity of odor quantity and quality as stated in Rossitier's review (1996). Many molecular descriptors are used to correlate molecule's odor, but no universal rules emerge in this field. In this paper, we focus on the use of molecular descriptors as an alternative approach in the prediction of odors, by the mean of regression techniques. Principal Component Analysis (PCA) and Stepwise Collinearity Diagnosis (SCD) techniques are used to reduce the dimensionality of data, by the identification of significant molecular descriptors. Then, the chosen molecular descriptors are used with a neural networks algorithm to correlate the structure to molecular odor quality. The results are validated on balsamic flavor.

Item Type:Conference or Workshop Item (Paper)
Additional Information:Published in Computer Aided Chemical Engineering, Vol. 21, Part 1, 2006, pp. 895-900 Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Computer Aided Chemical Engineering website : http://www.sciencedirect.com/science/bookseries/15707946
Audience (conference):International conference proceedings
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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