Volume 27, Number 1, January/February 1999Importance de la lipophilie en modélisation moléculaire
|81 - 90
Clustering of infrared spectra with Kohonen networksC. Cleva, C. Cachet and D. Cabrol-Bass
GRECFO - LARTIC, Université de Nice Sophia-Antipolis, 06108 Nice Cedex, France
The design of systems for spectral data interpretation requires clustering of chemical compounds based on their spectral characteristics. Kohonen networks have been shown to be efficient tools to achieve this clustering. These auto-organising systems perform a mapping between a high-dimensional variable space and a two-dimensional one. An application to infrared spectra of organic compounds is presented here. The non-supervised learning algorithm used allows classification of compounds by spectral characteristics without a priori knowledge. An analysis of the distribution of spectra on the resulting maps is used to build models for predicting the presence or absence of specific structural features. The performance of the models in recognising structural features is discussed and compared with the prediction of a multilayered feed forward network (MLFFN). Localisation of compounds wrongly classified by the MLFFN on the Kohonen maps allows to establish a link between the supervised and the unsupervised approaches.
Key words: Clustering / infrared spectra / neural network, Kohonen.
© EDP Sciences, Wiley-VCH 1999