Chemical features mining provides new descriptive structure-odor relationships
Chemical features mining provides new descriptive structure-odor relationships
复制标题
DOI：
10.1371/journal.pcbi.1006945
复制
发表时间：
2019-04-01
影响因子：
4.3
通讯作者：
Bensafi, Moustafa
中科院分区：
文献类型：
--
作者：
Licon, Carmen C.;Bosc, Guillaume;Bensafi, Moustafa
研究嗅觉生物学的一个重要目标是将气味的感知与气味剂的化学反应联系起来。换句话说，为什么有些气味剂闻起来像水果，而另一些像花？虽然所谓的刺激-感知问题在色觉领域已经解决了一段时间，但气味的化学和心理生物学之间的关系至今仍不清楚。虽然一系列的调查表明，这种关系的存在，目前正在使用的拟议模型的描述和解释方面需要更大的复杂性。其中一个原因是，当前模型的算法没有一致地考虑多个化学规则可以描述单一质量的可能性，尽管事实上这是现实情况，即两个非常不同的分子可以引起类似的气味。此外，可用的数据集通常是大的和异构的，从而使得在不使用任何计算方法的情况下生成多个规则过于复杂。我们在本文件中审议了这两个问题。首先，我们建立了一个新的数据库，其中包含1689气味的理化性质和嗅觉品质。其次，我们开发了一种计算方法的基础上的一个小组发现算法，区分感知质量的气味的物理化学性质的基础上。第三，我们对74种不同的嗅觉品质进行了一系列实验，并表明将化学与气味感知联系起来的规则的生成和验证是可能的。总之，我们的研究结果提供了重要的新的见解刺激和嗅觉感受之间的关系。此外，通过自动提取新的知识连接化学的气味和心理学的气味，我们的研究结果提供了一个新的计算框架的分析，使科学家在该领域的测试使用描述性或预测modeling.Author摘要原始假设一个重要的问题，在嗅觉科学处理的问题，如何化学信息可以转化为percepts。这就是所谓的刺激-感受问题。在这里，我们开始更好地理解这个问题，通过结合化学和嗅觉与计算嗅觉的认知知识。我们还假设，不仅一个，但几个物理化学模型可以描述一个给定的嗅觉质量。为了实现这一目标，第一个挑战是建立一个数据库（类似于）1700分子的化学特征和描述的嗅觉品质（如水果，木本）。第二个挑战是开发一个计算模型，使这些化学特征的基础上的嗅觉质量的歧视。通过满足这两个挑战，我们提供了几种嗅觉品质的新化学模型，描述了为什么气味分子闻起来像水果或木头（等等）。对于大多数质量，生成了多个（而不是单个）化学模型。这些发现提供了关于气味化学和感知之间关系的新知识。它们还使我们能够设想在香气和香料领域的具体应用，其中气味的化学表征是新产品设计的重要步骤。
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.