Optimizing NMR Methods for Structure Elucidation: Characterizing Natural Products and Other Organic Compounds
Chapter 13: What Does the Future Hold for Small Molecule Structure Elucidation by NMR?
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Published:26 Sep 2018
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Special Collection: 2018 ebook collectionSeries: New Developments in NMR
2018. "What Does the Future Hold for Small Molecule Structure Elucidation by NMR?", Optimizing NMR Methods for Structure Elucidation: Characterizing Natural Products and Other Organic Compounds, Darcy C Burns, William F Reynolds
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This chapter covers both probable short-term and possible long-term improvements in NMR technology and methodology that will be beneficial for structure elucidation. In the area of magnets, solenoids with closed loop refrigeration are in increasing use while cryogen-free solenoids are a likely future development. Microprobe technology developments should further decrease the sample requirements for structure elucidation. If capital and operating costs can be brought down, dynamic nuclear polarization can lead to a dramatic improvement in sensitivity and ‘single shot’ 2D pulse sequences could take advantage of this for structure elucidation. It is very likely that artificial intelligence (AI) software will be increasingly used in acquiring, processing, and interpreting NMR data. Possible areas of application of AI are for optimization of acquisition and processing parameters for 2D data acquisition and for error-free tabulation of processed data. It has already been shown that computer-aided structure elucidation (CASE) is invaluable for determining all possible structures consistent with NMR data, with increasingly accurate 13C and 1H chemical shift calculations aid in choosing the most probable of alternative structures.