In drug discovery and development, NMR spectrometry plays a pivotal role in the analysis of molecular structures. NMR screening methods offer a reliable and valuable tool for the identification of small molecules and hit-to-lead optimization. Typically, a library of compounds is screened for ‘hits’ (e.g. particular ligands) that can bind to a specific target. NMR binding assays can then be used to validate the hits and advance them for further potential development. This is however an application typically limited to higher field NMR instruments.

Benchtop NMR comes into its own at the later stages in the drug development and in the manufacturing process where, accurate identification of small molecules continues to be an important factor. All drug products must meet the standards of an approved ‘reference standard’, and it is common for NMR to provide the information required to create these standards, as well as being applied in-process to ensure intermediates and end products consistently meet them.

In many cases, a simple one-dimensional hydrogen spectrum can quickly confirm a structure based on the chemical shift, peak splitting, and integral value. For simple small molecules, much of this analysis can be automated with standard routines. If the molecule is more complex, some signals may overlap in the one-dimensional spectrum; a high-performance benchtop NMR spectrometer such as X-Pulse can provide a range of one-dimensional and two-dimensional experiments to enable structural confirmation and even whole molecule structural elucidation for unknowns.