Machine-Learning-Based Olfactometer: Prediction of Odor Perception from Physicochemical Features of Odorant Molecules

摘要

src="http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/ancham/2017/ancham.2017.89.issue-22/acs.analchem.7b02389/20171115/images/medium/ac-2017-02389n_0007.gif">Gas chromatography/olfactometry (GC/O) has been used in various fields as a valuable method to identify odor-active components from a complex mixture. Since human assessors are employed as detectors to obtain the olfactory perception of separated odorants, the GC/O technique is limited by its subjectivity, variability, and high cost of the trained panelists. Here, we present a proof-of-concept model by which odor information can be obtained by machine-learning-based prediction from molecular parameters (MPs) of odorant molecules. The odor prediction models were established using a database of flavors and fragrances including 1026 odorants and corresponding verbal odor descriptors (ODs). Physicochemical parameters of the odorant molecules were acquired by use of molecular calculation software (DRAGON). Ten representative ODs were selected to build the prediction models based on their high frequency of occurrence in the database. The features of the MPs were extracted via either unsupervised (principal component analysis) or supervised (Boruta, BR) approaches and then used as input to calibrate machine-learning models. Predictions were performed by various machine-learning approaches such as support vector machine (SVM), random forest, and extreme learning machine. All models were optimized via parameter tuning and their prediction accuracies were compared. A SVM model combined with feature extraction by BR-C (confirmed only) was found to afford the best results with an accuracy of 97.08%. Validation of the models was verified by using the GC/O data of an apple sample for comparison between the predicted and measured results. The prediction models can be used as an auxiliary tool in the existing GC/O by suggesting possible OD candidates to the panelists and thus helping to give more objective and correct judgment. In addition, a machine-based GC/O in which the panelist is no longer needed might be expected after further development of the proposed odor prediction technique.