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

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.

Twenty years of nmrshiftdb2: A case study of an open database for analytical chemistry

“…That shows that cooperation between open‐source projects can benefit all collaborators. Usage of components, for example, of the stereo‐aware HOSE code, a development as part of nmrshiftdb2, in Sherlock, 23 is another way to share progress via open‐source.…”

“…Structure elucidation is a field where databases are particularly useful. nmrshiftdb2 is used in Sherlock, 23 COLMAR Lipids, 24 and NMRfilter 25 (again, there are probably more).…”

Twenty Years of 1H NMR Plant Metabolomics: A Way Forward toward Assessment of Plant Metabolites for Constitutive and Inducible Defenses to Biotic Stress

“…One of the bottlenecks of the 1 H NMR approach is that spectra analysis is a complex and time-consuming process . Although promising tools for automatic metabolite identification and quantification have been recently developed, − they are still not as sophisticated and automated as those for HPLC or MS spectra. The metabolites are quantified by a ratio analysis normalized to the number of protons relative to the internal standard .…”

Use of carbon‐13 NMR to identify known natural products by querying a nuclear magnetic resonance database—An assessment

“…A recent preprint provides a stunning overview of what can be achieved through the LC–MS/MS approach 4 . NMR is well suited to the identification of known compounds and to the elucidation of unknown structures 5,6 . 13 C NMR alone has been reported as an efficient method for the identification of known compounds of small molecular weight such as NPs when the available sample amount is not limiting.…”