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Updated: Jun 21, 2026
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Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Recent advances in NMR prediction and automated structure elucidation software
1Advanced Chemistry Development, Toronto, Ontario M5H 3V9, Canada. tony@acdlabs.com
Current Opinion in Drug Discovery & Development
|August 4, 2009
Summary
High-quality Nuclear Magnetic Resonance (NMR) data generation is now routine. Software tools now assist chemists in analyzing complex NMR spectra, overcoming data interpretation challenges.
Area of Science:
- Chemistry
- Spectroscopy
Background:
- Nuclear Magnetic Resonance (NMR) is a widely accessible technique for synthetic chemists.
- Generating high-quality NMR data, including multidimensional experiments, is no longer a bottleneck.
Purpose of the Study:
- To highlight the challenges in NMR data analysis for chemists.
- To introduce available software tools that aid in NMR spectral interpretation.
Main Methods:
- Review of existing personal computer and web-based software for NMR spectral estimation and prediction.
- Discussion of emerging automated structural elucidation tools based on spectral input.
Main Results:
- Data analysis, not data generation, is the primary hurdle in NMR spectroscopy.
- Software tools are increasingly available for spectral estimation, prediction, and automated elucidation.
Conclusions:
- Modern software significantly assists both skilled and non-skilled users in interpreting NMR data.
- These tools help overcome the data analysis bottleneck, improving efficiency for synthetic chemists.
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