Molecular Fragments from Incomplete, Real-life NMR Data: Framework for Spectra Analysis with Constraint Solvers

Haneen A. Alharbi, Igor Barsukov, Rudi Grosman, Alexei Lisitsa

2022

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.

Paper Citation

in Harvard Style

Alharbi H., Barsukov I., Grosman R. and Lisitsa A. (2022). Molecular Fragments from Incomplete, Real-life NMR Data: Framework for Spectra Analysis with Constraint Solvers. In Proceedings of the 14th International Conference on Agents and Artificial Intelligence - Volume 3: ICAART, ISBN 978-989-758-547-0, pages 834-841. DOI: 10.5220/0010915800003116

in Bibtex Style

@conference{icaart22,
author={Haneen A. Alharbi and Igor Barsukov and Rudi Grosman and Alexei Lisitsa},
title={Molecular Fragments from Incomplete, Real-life NMR Data: Framework for Spectra Analysis with Constraint Solvers},
booktitle={Proceedings of the 14th International Conference on Agents and Artificial Intelligence - Volume 3: ICAART,},
year={2022},
pages={834-841},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0010915800003116},
isbn={978-989-758-547-0},
}

in EndNote Style

TY - CONF

JO - Proceedings of the 14th International Conference on Agents and Artificial Intelligence - Volume 3: ICAART,
TI - Molecular Fragments from Incomplete, Real-life NMR Data: Framework for Spectra Analysis with Constraint Solvers
SN - 978-989-758-547-0
AU - Alharbi H.
AU - Barsukov I.
AU - Grosman R.
AU - Lisitsa A.
PY - 2022
SP - 834
EP - 841
DO - 10.5220/0010915800003116