Chemical features mining provides new descriptive structure-odor relationships

Abstract

An important goal in researching the biology of olfaction is to link the perception of smells to the chemistry of odorants. In other words, why do some odorants smell like fruits and others like flowers? While the so-called stimulus-percept issue was resolved in the field of color vision some time ago, the relationship between the chemistry and psycho-biology of odors remains unclear up to the present day. Although a series of investigations have demonstrated that this relationship exists, the descriptive and explicative aspects of the proposed models that are currently in use require greater sophistication. One reason for this is that the algorithms of current models do not consistently consider the possibility that multiple chemical rules can describe a single quality despite the fact that this is the case in reality, whereby two very different molecules can evoke a similar odor. Moreover, the available datasets are often large and heterogeneous, thus rendering the generation of multiple rules without any use of a computational approach overly complex. We considered these two issues in the present paper. First, we built a new database containing 1689 odorants characterized by physicochemical properties and olfactory qualities. Second, we developed a computational method based on a subgroup discovery algorithm that discriminated perceptual qualities of smells on the basis of physicochemical properties. Third, we ran a series of experiments on 74 distinct olfactory qualities and showed that the generation and validation of rules linking chemistry to odor perception was possible. Taken together, our findings provide significant new insights into the relationship between stimulus and percept in olfaction. In addition, by automatically extracting new knowledge linking chemistry of odorants and psychology of smells, our results provide a new computational framework of analysis enabling scientists in the field to test original hypotheses using descriptive or predictive modeling. Author summary An important issue in olfaction sciences deals with the question of how a chemical information can be translated into percepts. This known as the stimulus-percept problem. Here, we set out to better understand this issue by combining knowledge about the chemistry and cognition of smells with computational olfaction. We also assumed that not only one, but several physicochemical models may describe a given olfactory quality. To achieve this aim, a first challenge was to set up a database with (similar to)1700 molecules characterized by chemical features and described by olfactory qualities (e.g. fruity, woody). A second challenge consisted in developing a computational model enabling the discrimination of olfactory qualities based on these chemical features. By meeting these 2 challenges, we provided for several olfactory qualities new chemical models describing why an odorant molecule smells fruity or woody (among others). For most qualities, multiple (rather than a single) chemical models were generated. These findings provide new elements of knowledge about the relationship between odorant chemistry and perception. They also make it possible to envisage concrete applications in the aroma and fragrance field where chemical characterization of smells is an important step in the design of new products.