Fuzzy molecular graphs in a decision support system for molecular structure elucidation

Abstract

Modern spectroscopic methods produce a large amount of data which is very useful for the determination of molecular structure of new compounds. However structural information derived from spectroscopic data are not definitive, most of the time they convey a great deal of uncertainty being ambiguous, incomplete, overlapping and/or alternative. Therefore the representation of substructures or fragments by classical graphs is not completely satisfactory. In the course of the development of a decision support system for structure elucidation, we have introduced the concept of fuzzy molecular graph to deal with the inherent uncertainty of such structural information. Although the terms fuzzy and fuzziness are nowadays of common use, in the case of molecular graphs they are most of the time not clearly related to a sound mathematical definition. In this paper we give such a definition and examine how the concept of fuzziness applied to molecular graphs can be used to fight against combinatorial explosion during...