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Efficient Approaches for Addressing Spectral Ambiguities in Computer Assisted Structure Elucidation (CASE) Systems
EP34432
Poster Title: Efficient Approaches for Addressing Spectral Ambiguities in Computer Assisted Structure Elucidation (CASE) Systems
Submitted on 05 Nov 2020
Author(s): Dimitris Argyropoulos, Rostislav Pol, Mikhail Elyashberg and Sergey Golotvin
Affiliations: Advanced Chemistry Development, Inc. (ACD/Labs), 8 King Street East, Toronto, ON, M5C 1B5, Canada
Poster Views: 92
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Poster Information
Abstract: Computer Assisted Structure Elucidation (CASE) expert systems (ES) have significantly facilitated the de novo structure elucidation of natural and synthesized compounds, especially in cases where the traditional (manual) methods fail. Current ES are based on NMR data, given that the molecular formula (MF) has been determined by HR-MS.Summary: Spectral ambiguity will always be present because of the physics used in recording NMR experiments. Although it may be a rather daunting hurdle to overcome in some cases, the use of newer NMR experiments and advanced structure generation algorithms, together with taking advantage of modern computer hardware can make its effect less pronounced.References: 1. Steinbeck, C., Recent developments in automated structure elucidation of natural products. Nat. Prod. Rep. 2004, 21, 512-518.
2. Blinov, K. A.; Smurnyy, E. D.; Curanova, T. S.; Elyashberg, M. E.; Williams, A. J., Development of a fast and accurate method of 13C NMR chemical shift prediction. Chemom. Intell. Lab. Syst. 2009, 97, 91-97.
3. Smurnyy, Y. D.; Blinov, K. A.; Churanova, T. S.; Elyashberg, M. E.; Williams, A. J., Toward More Reliable 13C and 1H Chemical Shift Prediction: A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches. J. Chem. Inf. Model.
2008, 48, (1), 128-134.
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