Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data

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) softw...

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Detalles Bibliográficos
Autores principales: Wenk, Michael, Nuzillard, Jean-Marc, Steinbeck, Christoph
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9920390/
https://www.ncbi.nlm.nih.gov/pubmed/36771127
http://dx.doi.org/10.3390/molecules28031448
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author Wenk, Michael
Nuzillard, Jean-Marc
Steinbeck, Christoph
author_facet Wenk, Michael
Nuzillard, Jean-Marc
Steinbeck, Christoph
author_sort Wenk, Michael
collection PubMed
description 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.
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spelling pubmed-99203902023-02-12 Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data Wenk, Michael Nuzillard, Jean-Marc Steinbeck, Christoph Molecules Article 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. MDPI 2023-02-02 /pmc/articles/PMC9920390/ /pubmed/36771127 http://dx.doi.org/10.3390/molecules28031448 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Wenk, Michael
Nuzillard, Jean-Marc
Steinbeck, Christoph
Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
title Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
title_full Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
title_fullStr Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
title_full_unstemmed Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
title_short Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
title_sort sherlock—a free and open-source system for the computer-assisted structure elucidation of organic compounds from nmr data
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9920390/
https://www.ncbi.nlm.nih.gov/pubmed/36771127
http://dx.doi.org/10.3390/molecules28031448
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AT steinbeckchristoph sherlockafreeandopensourcesystemforthecomputerassistedstructureelucidationoforganiccompoundsfromnmrdata

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