Cognitive Peculiarities of the Structure Elucidation Problem
Royal Society of Chemistry eBooks · 2011
In this chapter we will describe the main hypotheses that are used during the process of computer assisted structure elucidation. There are three specific groups of hypotheses that are utilized. These are (i) the relations between specified substructures and their characteristic spectral features, (ii) the molecular connectivity information that is encoded into different forms of 2D NMR spectroscopy, which is utilized to develop the molecular skeleton, and (iii) the structural hypotheses necessary for the assembly of structures. Application of these fundamental hypotheses to structural interpretation of the spectral data allows for the construction of a partial axiomatic theory valid for a given problem. Solution of the problem is then found as a limited set of consequences (structures) inferred from this theory. This approach is key to the success of a CASE system. Specific properties of 2D NMR information are analyzed.