Classification of the aroma quality of pyrazine derivatives using Random Forest Tree technique - INRAE - Institut national de recherche pour l’agriculture, l’alimentation et l’environnement Access content directly
Conference Papers Year : 2014

Classification of the aroma quality of pyrazine derivatives using Random Forest Tree technique

Vincent Gerbaud
Thierry Talou
  • Function : Author
  • PersonId : 1203701
Pascal Floquet

Abstract

We present an alternative classification of the odor molecules based on 0D, 1D, 2D, and 3D molecular descriptors by using the Random Forest Tree (RFT). Ninety eight 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 shows that RFT is able to develop the molecular Structure–Odor relationship.
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Dates and versions

hal-02741604 , version 1 (03-06-2020)

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Khaled Saadi, Mourad Korichi, Vincent Gerbaud, Thierry Talou, Pascal Floquet. Classification of the aroma quality of pyrazine derivatives using Random Forest Tree technique. 13. Weurman Flavour Research Symposium, Sep 2011, Saragosse, Spain. 742 p., ⟨10.1016/B978-0-12-398549-1.00092-1⟩. ⟨hal-02741604⟩
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