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Assessing and grouping chemicals applying partial ordering Alkyl anilines as an illustrative example


Lars Carlsen* and Rainer Bruggemann  


In chemistry there is a long tradition in classification. Usually methods are adopted from the wide field of cluster analysis. Here, based on the example of 21 alkyl anilines we show that also concepts taken out from the mathematical discipline of partially ordered sets may also be applied. The chemical compounds are described by a multi-indicator system. For the present study four indicators, mainly taken from the field of environmental chemistry were applied and a Hasse diagram was constructed. A Hasse diagram is an acyclic, transitively reduced, triangle free graph that may have several components. The crucial question is, whether or not the Hasse diagram can be interpreted from a structural chemical point of view. This is indeed the case, but it must be clearly stated that a guarantee for meaningful results in general cannot be given. For that further theoretical work is needed. Two cluster analysis methods are applied (K-means and a hierarchical cluster method). In both cases the partitioning of the set of 21 compounds by the component structure of the Hasse diagram appears to be better interpretable.


Alkyl anilines, Environmental chemistry, Classification, Partial ordering, Cluster analyses


AwarenessCenter, Linkøpingvej 35, Trekroner, DK-4000 Roskilde, Leibniz-Institute of Freshwater Ecology and Inland Fisheries, Department Ecohydrology, Muggelseedamm 310, D-12587 Berlin

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