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Classification of the aroma quality of pyrazines derivatives using random forest tree technique

Saadi, Khaled and Korichi, Mourad and Gerbaud, Vincent and Talou, Thierry and Floquet, Pascal Classification of the aroma quality of pyrazines derivatives using random forest tree technique. (2013) In: Weurman Flavour Research Symposium XIII , 27 September 2011 - 30 September 2011 (Zaragoza, Spain).

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Abstract

We present an alternative classification of the odour molecules based on 0D, 1D, 2D and 3D molecular descriptors by using the Random Forest Tree (RFT). 98 molecules of pyrazine derivatives are classified among three classes of aroma notes: Green, Nutty and Bell-Pepper. The classification model uses 180, 40, 45 and 50 trees in the forest respectively for the 0D, 1D, 2D and 3D descriptors. The use of descriptors 0D, 1D, 2D and 3D correctly classify 72.1%, 70.6%, 82.4% and 85.3% of the molecules during the learning phase. For the test phase, the classification rate is 80%, 86.7%, 93.3% and 90%. This show that RFT is able to develop the molecular Structure - Odour.

Item Type:Conference or Workshop Item (Lecture)
Additional Information:Flavour Science - Proceedings from XIII Weurman Flavour Research Symposium. Edited by Vicente Ferreira and Ricardo Lopez. Academic Press Inc; Elsevier, 2013. 742 p. ISBN: 9780123985491
Audience (conference):International conference proceedings
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - INPT (FRANCE)
French research institutions > Institut National de la Recherche Agronomique - INRA (FRANCE)
Université de Toulouse > Université Paul Sabatier-Toulouse III - UPS (FRANCE)
Other partners > Université Kasdi Merbah Ouargla (ALGERIA)
Laboratory name:
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Deposited By: Pascal FLOQUET
Deposited On:08 Nov 2013 08:05

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