Chemometrics 2000 ■ Prediction of odours of aliphatic alcohols and carbonylated compounds using fuzzy partition and self organising maps ( SOM )

Recent developments in combinatorial synthesis and in High Throughput Screening (HTS) have given an impulse to research in new areas of analytical chemistry [1], or have A set of 114 olfactory molecules divided into fruity, ethereal and camphoraceous compounds, was submitted to an analysis by Kohonen Neural Networks, also known as Self Organising Map (SOM). The compounds are represented in a hyperspace derived from their molecular descriptors and SOM gives a useful projection of this hyperspace onto a 2D map. Owing to the complexity of the olfaction mechanism, evidenced by the fact that one compound can exhibit simultaneously different properties, SOM alone is unable to take into account the olfaction diversity of the original 114 compounds.