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Keywords = NMRium

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27 pages, 16915 KB  
Article
Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
by Michael Wenk, Jean-Marc Nuzillard and Christoph Steinbeck
Molecules 2023, 28(3), 1448; https://doi.org/10.3390/molecules28031448 - 2 Feb 2023
Cited by 11 | Viewed by 7305
Abstract
The structure elucidation of small organic molecules (<1500 Dalton) through 1D and 2D nuclear magnetic resonance (NMR) data analysis is a potentially challenging, combinatorial problem. This publication presents Sherlock, a free and open-source Computer-Assisted Structure Elucidation (CASE) software where the user controls the [...] Read more.
The structure elucidation of small organic molecules (<1500 Dalton) through 1D and 2D nuclear magnetic resonance (NMR) data analysis is a potentially challenging, combinatorial problem. This publication presents Sherlock, a free and open-source Computer-Assisted Structure Elucidation (CASE) software where the user controls the chain of elementary operations through a versatile graphical user interface, including spectral peak picking, addition of automatically or user-defined structure constraints, structure generation, ranking and display of the solutions. A set of forty-five compounds was selected in order to illustrate the new possibilities offered to organic chemists by Sherlock for improving the reliability and traceability of structure elucidation results. Full article
(This article belongs to the Special Issue Advances in Computer Assisted Structure Elucidation (CASE))
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