Is It Possible to Predict the Odor of a Molecule on the Basis of its Structure?

Genva, Manon; Kemene, Tierry Kenne; Deleu, Magali; Lins, Laurence; Fauconnier, Marie‐Laure

doi:10.3390/ijms20123018

Cited by 58 publications

(54 citation statements)

References 101 publications

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“…As a chemical sense, olfaction relies on the sensory detection and perceptual interpretation of odorous molecules in the environment. A lot of research has tried to solve the intriguing question of the so-called “ stimulus-percept-problem ”: How does the molecular structure of an odor map onto its olfactory perception (for an excellent overview see [ 1 ])? Despite a steadily growing field of research on this topic, the underlying mechanisms of whether and how an odor is sensed and perceived based on its structure are still incompletely understood, in contrast, for example, to the visual or auditory domain.…”

Section: Introductionmentioning

confidence: 99%

Olfactory Perception in Relation to the Physicochemical Odor Space

Bierling

Hummel²,

Cuniberti

2021

Brain Sciences

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A growing body of research aims at solving what is often referred to as the stimulus-percept problem in olfactory perception. Although computational efforts have made it possible to predict perceptual impressions from the physicochemical space of odors, studies with large psychophysical datasets from non-experts remain scarce. Following previous approaches, we developed a physicochemical odor space using 4094 molecular descriptors of 1389 odor molecules. For 20 of these odors, we examined associations with perceived pleasantness, intensity, odor quality and detection threshold, obtained from a dataset of 2000 naïve participants. Our results show significant differences in perceptual ratings, and we were able to replicate previous findings on the association between perceptual ratings and the first dimensions of the physicochemical odor space. However, the present analyses also revealed striking interindividual variations in perceived pleasantness and intensity. Additionally, interactions between pleasantness, intensity, and olfactory and trigeminal qualitative dimensions were found. To conclude, our results support previous findings on the relation between structure and perception on the group level in our sample of non-expert raters. In the challenging task to relate olfactory stimulus and percept, the physicochemical odor space can serve as a reliable and helpful tool to structure the high-dimensional space of olfactory stimuli. Nevertheless, human olfactory perception in the individual is not an analytic process of molecule detection alone, but is part of a holistic integration of multisensory inputs, context and experience.

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Section: Introductionmentioning

confidence: 99%

Olfactory Perception in Relation to the Physicochemical Odor Space

Bierling

Hummel²,

Cuniberti

2021

Brain Sciences

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“…From these studies, it could be presumed that these interactions could affect the availability of the aroma compounds to reach the olfactory receptors through the orthonasal pathway, affecting most likely wine odor [9]. However, olfaction is a complex phenomenon that can also be affected by several biases, such as the way sniffing is performed ( [10]), and therefore, studies are needed to verify this point.…”

Section: Introductionmentioning

confidence: 99%

Evaluation of the Effect of a Grape Seed Tannin Extract on Wine Ester Release and Perception Using In Vitro and In Vivo Instrumental and Sensory Approaches

Muñoz-González

Criado

Pérez‐Jiménez

et al. 2021

Foods

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This study aimed to systematically evaluate the effect of a commercial grape seed tannin extract (GSE) fully characterized (53% monomers, 47% procyanidins) on wine ester release and perception using a global approach. The behavior of two esters (ethyl hexanoate, ethyl decanoate) was studied in a control wine or in the same wine supplemented with the GSE in preconsumption (in vitro headspace-stir bar sorptive extraction-gas chromatography mass spectrometry (HS-SBSE-GC/MS) and orthonasal perception) and consumption (intraoral-HS-SBSE-GC/MS and dynamic retronasal perception) conditions. For the compound ethyl hexanoate, no significant differences (p > 0.05) among wines were observed in the in vitro analyses while they were observed in the three in vivo experiments (p < 0.05). Thus, the wine supplemented with the GSE showed lower (35%) in vivo release and ortho (36%) and retronasal (16%) perception scores than the control wine. Overall, this suggests that components of the GSE could interact with this compound, directly and/or through complexes with oral components, affecting its release and conditioning its perception. However, perceptual interactions and effects of polyphenols on oral esterases cannot be discarded. On the contrary, the compound ethyl decanoate was not significantly affected by the addition of GSE. In conclusion, the addition of tannin extracts to wines can modulate aroma perception in a compound-dependent manner.

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“…The perception of an odor's quality is a result of combinatorial coding [2], whereby an odorant can interact with several ORs, while ORs can be activated by several structurally diverse odorants. Despite advances in the understanding of olfactory perception, olfactory coding remains poorly understood [3,4], especially in the case of a mixture of odorants. Still, odors perceived in our environment are mainly the result of mixtures of odorants [5].…”

Section: Introductionmentioning

confidence: 99%

Exploring the Characteristics of an Aroma-Blending Mixture by Investigating the Network of Shared Odors and the Molecular Features of Their Related Odorants

et al. 2020

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The perception of aroma mixtures is based on interactions beginning at the peripheral olfactory system, but the process remains poorly understood. The perception of a mixture of ethyl isobutyrate (Et-iB, strawberry-like odor) and ethyl maltol (Et-M, caramel-like odor) was investigated previously in both human and animal studies. In those studies, the binary mixture of Et-iB and Et-M was found to be configurally processed. In humans, the mixture was judged as more typical of a pineapple odor, similar to allyl hexanoate (Al-H, pineapple-like odor), than the odors of the individual components. To explore the key features of this aroma blend, we developed an in silico approach based on molecules having at least one of the odors—strawberry, caramel or pineapple. A dataset of 293 molecules and their related odors was built. We applied the notion of a “social network” to describe the network of the odors. Additionally, we explored the structural properties of the molecules in this dataset. The network of the odors revealed peculiar links between odors, while the structural study emphasized key characteristics of the molecules. The association between “strawberry” and “caramel” notes, as well as the structural diversity of the “strawberry” molecules, were notable. Such elements would be key to identifying potential odors/odorants to form aroma blends.

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Is It Possible to Predict the Odor of a Molecule on the Basis of its Structure?

Cited by 58 publications

References 101 publications

Olfactory Perception in Relation to the Physicochemical Odor Space

Olfactory Perception in Relation to the Physicochemical Odor Space

Evaluation of the Effect of a Grape Seed Tannin Extract on Wine Ester Release and Perception Using In Vitro and In Vivo Instrumental and Sensory Approaches

Exploring the Characteristics of an Aroma-Blending Mixture by Investigating the Network of Shared Odors and the Molecular Features of Their Related Odorants

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