title: Prediction of the aroma quality and the threshold values of some pyrazines using artificial neural networks.
abstract: An artificial neural network is used to predict both the classification of aroma compounds and their flavor impression threshold values for a series of pyrazines. The classification set consists of 98 compounds (32 green, 43 bell-pepper, and 23 nutty smelling pyrazines), and the regression sets consist of 24 green and 37 bell-pepper odorous pyrazines. The best classification of the three aroma impressions (93.7%) is obtained by using a multilayer perceptron network architecture. To predict the threshold values of bell-pepper fragrance, a standard Pearson R correlation coefficient of 0.936 for the training set, 0.912 for the verification set, and 0.926 for the test set is received with two hidden layers consisting of two and one neurons. The network for the threshold prediction of the class of green-smelling pyrazines with one hidden layer containing three neurons turns out to be the best with a standard Pearson R correlation coefficient of 0.859 for the training, 0.918 for the verification, and 0.948 for the test set. These good correlations show that artificial neural networks are versatile tools for the classification of aroma compounds.
authors.affiliation: Institute of Theoretical Chemistry and Molecular Structural Biology, University of Vienna, Währinger Strasse 17, A-1090 Vienna, Austria.
authors.forename: B
authors.initials: B
authors.lastname: Wailzer
authors.forename: J
authors.initials: J
authors.lastname: Klocker
authors.forename: G
authors.initials: G
authors.lastname: Buchbauer
authors.forename: G
authors.initials: G
authors.lastname: Ecker
authors.forename: P
authors.initials: P
authors.lastname: Wolschann
mesh_terms: D005421:Flavoring Agents / Q000737:chemistry* / Q000145:classification; D016571:Neural Networks, Computer; D009812:Odorants / Q000032:analysis*; D011719:Pyrazines / Q000737:chemistry* / Q000145:classification; D021281:Quantitative Structure-Activity Relationship; D012684:Sensory Thresholds
chemical_list: D005421:Flavoring Agents; D011719:Pyrazines