Authors:
Haneen A. Alharbi
1
;
Igor Barsukov
2
;
Rudi Grosman
2
and
Alexei Lisitsa
1
Affiliations:
1
Department of Computer Science, University of Liverpool, Liverpool, U.K.
;
2
Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Liverpool, U.K.
Keyword(s):
Constraint Satisfaction Problem, Constraint Programming, NMR Data Interpretation, Molecular Structure Generation.
Abstract:
Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful analytical tool that can be used in the elucidation of chemical structures and is widely applied both in academia and industry. Despite using computer-assisted structure elucidation systems, interpretation of NMR data is often laborious, requires high levels of expertise and is not immune to ambiguities. In this multi-disciplinary study, we developed a design of a novel system using a Constraint Satisfaction (CS) framework to utilise unannotated NMR spectra. Additionally, our system allows the utilisation of complementary information obtained/known outside the scope of NMR. Herein we describe a prototype implementation and its empirical evaluation on a set of amino acids, which are a diverse class of important biological compounds. We further employ the CS approach to show the principle limits (ambiguity) of the NMR method in molecular structure elucidation.
