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Consistent Detection of Multiplets in 13C Spectra Using Structure Aware Algorithms
Poster Title: Consistent Detection of Multiplets in 13C Spectra Using Structure Aware Algorithms
Submitted on 05 Nov 2020
Author(s): Dimitris Argyropoulos, Sergey Golotvin, Rostislav Pol and Vladimir Mikhailenko
Affiliations: Advanced Chemistry Development, Inc. (ACD/Labs), 8 King Street East, Toronto, ON, M5C 1B5, Canada
Poster Views: 451
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Poster Information
Abstract: Here we present an automated structural interpretation method for multiplet detection in such complex peaks. The software starts by predicting the spectrum of the proposed structure and then looks for similar patterns in the experimental spectra. If such patterns match the multiplets the peaks can be defined without a false negative or need for manual inspection.Summary: It is evident from the examples that there is a need for more reliable detection of 13C multiplets of fluorine and phosphorus containing compounds and that the proposed method is significantly more accurate than the traditionally used methods. This automated method solves problems that were impeding analysis of large scale of fluorinated and phosphorylated compounds.References: 1.Hagmann, William K., “The Many Roles of Fluorine in Medicinal Chemistry” J Med Chem, 2008, 51, 4359-69.
2.Emsley, John, “Nature's building blocks: An A–Z guide to the elements (2nd ed.)”, Oxford University Press, 2011, p. 178.
3.Swinson, Joel, "Fluorine – A vital element in the medicine chest", Pharma Chem, 2005, 26–7.
4. Gilli, Eric P., Eastman, Kyle J., Hill, Matthew D., Donnelly, David J., Meanwell, Nicholas A. “Applications of Fluorine in Medicinal Chemistry”, J Med Chem, 2015, 58, 8315-59
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