Small Molecule Structure Determination

The Small Molecule Structure Determination capability enables the study of compounds using nuclear magnetic resonance (NMR) spectroscopy to provide information about of structure and dynamics of molecules ranging in size from simple water all the way to entire proteins.

NMR is a powerful tool used in a range of applications, e.g., in the development of novel pharmaceuticals or chemicals, material sciences, surface science, catalysis, photochemistry, and is complementary to other biophysical characterisation methods.


This capability is home to a range of instrumentation listed here

Bruker 500 MHz Avance Neo UltraShield Plus NMR Spectrometer - equipped with Prodigy BBO H&F Cryoprobe – 5 mm. Automatic system for tuning and matching and a BCU for variable temperature experiments in the range between -80 – +150º.  The SampleCase holds 24 samples.

Bruker 400 MHz Avance III HD Ultrasheild Ascend NMR Spectrometer - equipped with a BBO 400SI 5mm probe. Automatic system for tuning and matching and BCU for variable temperature experiments in the range between -80 – 150º. The SampleXpress holds 60 samples.

Bruker Daltonics HCT Ultra Ion Trap Mass Spectrometer - direct liquid injection high-capacity ion trap mass spectrometer for proteomics, metabolite profiling and other demanding LC-MSn applications. Offers full scan MS and MS/MS in all scan modes for sensitive and fast analysis of unknown compounds and fast polarity switching for on-the-fly acquisition of positive and negative ions. Useful for rapid analysis of small molecules.

Agilent 6530 Accurate-mass Q-TOF LC-Mass Spectrometer - includes LC system with autosampler for mass accuracy within 2 ppm. Easy to use set-up for multi-compound untargeted screening and quantitation that can do everything from proteomics to metabolomics and glycomics. It has much higher sensitivity compared with the Bruker HCT for publication-quality spectra of small molecules.


There are a broad range of research questions that can be addressed within this capability including:

  • characterisation of the structure and conformation of small molecules, compounds, chemicals, metabolites, drugs, peptides and proteins.
  • Quantitative analysis of commercial products.
  • Kinetics (variable temperature, variable delay time, etc)
  • Diffusion NMR
  • Multinuclear NMR (nucleus with frequencies between 31P – 15N)
  • Three-dimensional structural information for structure-based drug desig


Contact us to discuss your research applications:

  • Research Contracts for bespoke projects
  • Academic collaboration

Contact Us

For more information and to discuss your requirements please contact:

Ms Daniela Briceno