Sherlock-A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data.
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ABSTRACT:
SUBMITTER: Wenk M
PROVIDER: S-EPMC9920390 | biostudies-literature | 2023 Feb
REPOSITORIES: biostudies-literature
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Sherlock-A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data.
Wenk Michael M Nuzillard Jean-Marc JM Steinbeck Christoph C
Molecules (Basel, Switzerland) 20230202 3
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 constrain ...[more]
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