ArticleMolecules (Basel, Switzerland)2023
Sherlock-A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data.
Article in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- End-to-end multimodal structure elucidation from raw spectra combining contrastive learning and evolutionary algorithms.Nature communications · 2026Article
- Accurate and Efficient Structure Elucidation from Routine One-Dimensional NMR Spectra Using Multitask Machine Learning.ACS central science · 2024Article
- NMRium: Teaching nuclear magnetic resonance spectra interpretation in an online platform.Beilstein journal of organic chemistry · 2024Article
- Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis.Molecules (Basel, Switzerland) · 2023Article
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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 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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