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Nuclear Magnetic Resonance Centre


Currently, the NMR Spectrometers cannot be booked via iLabs but to request access to the NMR Centre, please complete the access request form.

 

NMR spectroscopy is one of the principal techniques used to obtain physical, chemical, electronic and structural information about molecules. The University of Auckland's NMR facility provides access to both solid-state and solution-state NMR instrumentation.


NMR is the only technique that can provide detailed information on both the structure and dynamics of biological molecules in solution. Solution-state NMR is a widely used technique for characterising compounds. The nuclei of certain isotopes possess spin angular momentum ("spin") and the interaction of this spin with radio frequency radiation in the presence of a magnetic field provides a probe which is uniquely sensitive to the chemical environment, connectivity and topology of the various nuclei present. Solid state NMR is a powerful and very valuable spectroscopic technique for the structural and dynamic characterisation of solid materials.

NMR Access request form

The primary objective of the NMR Centre is to support the research activities within the Schools of Chemical and Biological Sciences. However a service is offered to other University departments and to industry. We can routinely offer normal one-dimensional spectra for proton, carbon, fluorine, phosphorus and boron as well as a range of two-dimensional proton-proton and proton-carbon correlation experiments. Experiments at temperatures other than ambient (in the range 240 to 400 K) and on other nuclei are also possible on some instruments.

 

Typical applications for NMR include:

  • Determining the covalent structures of small organic compounds
  • Determining the three dimensional structures and dynamic properties of moderate-sized proteins.
  • Studying the kinetics of an enzyme-catalysed reaction in solution.
  • Monitoring the fate of chemical species in vitro or in vivo.
  • Identifying and quantifying components in a mixture.
  • Characterizing molecular interactions especially protein-ligand interactions.

 

The NMR centre houses five Spectrometers:

1 x Bruker Avance AV 300 MHz spectrometer

2 x  Bruker Avance AVIII 400 MHz spectrometers

1 x Bruker Avance AVIII-HD 500 MHz spectrometer

1 x Bruker Avance AV 600 MHz spectrometer with a cryogenic probehead.

 

 

Bruker Avance 300 MHz Spectrometer


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The Bruker Avance AV 300 Spectrometer operates at a 300.13 MHz proton frequency.  The instrument has two RF channels (HX) with a pneumatically switched 1H-19F/31P/13C probehead and two double tuned magic-angle spinning probes with maximum spinning frequencies of 7 and 35 kHz (7 and 2.5 mm rotor size, respectively). These are broadband, standard bore probes and they cover most common nuclei. 

This spectrometer is used for:

  • Obtaining routine 1H, 13C, 31P and 19F spectra of synthetic materials.
  • Multinuclear magic-angle spinning solid state NMR experiments.

Bruker Avance 400 MHz Spectrometer


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The two Bruker Avance AVIII Spectrometers operate at proton frequencies of 399.87 and 400.13 MHz, respectively. Both a three-channel and two-channel configuration is available. The 400.13 MHz two-channel instrument is fitted with a 60-position sample changer. Both instruments utilize automatically tuned broad-band observe probeheads spanning the entire frequency range between 19F and 109Ag on the broadband channel. Additional selective single-, double- and triple-channel probeheads are available for special applications.  

This spectrometer is used for:

  • Obtaining routine 1H, 13C, 31P and 19F spectra of synthetic compounds.
  • 1D and 2D structural studies of organometallic complexes.
  • Multinuclear measurements for studying kinetics reaction.
  • Kinetic measurement of organometallic catalysis for homo- and heterogeneous organic ring closures.
  • Kinetics of organic reactions in ionic liquids.

Bruker Avance 500 MHz Spectrometer


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The Avance AVIII-HD Spectrometer is configured as three-channel instrument with automatically tuned broad-band observe probeheads spanning the entire frequency range between 19F and 109Ag on the broadband channel for high-resolution NMR. Two solid-state probeheads are available on this instrument. A double tuned 4mm magic-angle spinning probehead complements the capabilities of the 300 MHz instrument. The triple-resonance 2.5mm magic-angle spinning probehead allows application of double cross-polarization experiments, substantially extending the solid state methods portfolio. The instrument is equipped with a 24-position sample changer and extended temperature range VT gas conditioning unit, allowing automated variable temperature experiments both in high-resolution and solid-state mode. 

This spectrometer is used for:

  • Obtaining routine 1H, 13C, 31P and 19F spectra of synthetic compounds.
  • Structural studies of organometallic complexes.
  • Homo- and heterogeneous catalysis of organic ring closures.
  • Kinetics of organic reactions in ionic liquids.
  • Naturally derived polymers such as ethyl cellulose and chitosan.
  • Solid-state NMR of organic and inorganic materials.

Bruker Avance 600 MHz Spectrometer


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This spectrometer is equipped with an inverse (1H optimized) cryoprobe giving the ultimate in 1H, 13C and 2H sensitivity.

This spectrometer is used for:

  • Structural investigations of bio-macromolecules 

Access to the 600 NMR is by appointment only. Users are not permitted to run their own experiments on the 600 NMR.

Contact Dr. Michael Schmitz for arranging experiments on this instrument. 

 

 

 

 

Services

For standard 1H/13C/31P/19F 1D and 1H-13C 2D correlation experiments, the user needs to provide an approx. 20+ mg or 50 uM (minimum for a 9 kDa) protein sample in a suitable deuterated solvent and NMR tube. For most protein applications, a uniformly 13C/15N isotope-enriched protein samples are required.


Spectra and raw data will be returned by e-mail. Samples are to be collected at the end of the analysis otherwise they will be returned by courier or disposed of. In both cases, fees are likely to be charged. Data analysis and interpretation is not included – please arrange with a qualified School of Chemical Sciences academic.


For variable temperature experiments, these are typically run by user -. If the exact range or list of temperatures is known in advance, this can be run under automation if the instrument workload permits. Solvent is to be DMSO-d6.


Other experiments may be arranged on request.  We do not offer time-domain NMR, NMR relaxometry or related techniques.
 

Solid State NMR (SSNMR)


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A solid state probe for the 500 mHz NMR

Solid state NMR is a powerful and very valuable spectroscopic technique for the structural and dynamic characterization of solid materials. Unlike solution state NMR, solid-state NMR does not depend on the sample being soluble or crystalline as it gives information about the local chemical environment of a particular nucleus-atom in solid material regardless of its structural order. Solid state NMR can be successfully applied to various materials whether soluble or insoluble, crystalline or amorphous. Interactions which depend on the orientation of molecules are called anisotropic. In solids, all of the anisotropic features of magnetic interactions are present. They are revealed in solid-state NMR spectra, which are often characterized by broad and specifically shaped lines. This is because the line from each site in a given crystallite depends upon its orientation. The spectrum is the sum of the contributions of all the different sites for the randomly distributed crystallites. 

Anisotropic interactions such as chemical shift anisotropy, direct and indirect dipolar coupling, and nuclear quadrupole coupling can provide very useful and unique information: mutual position of specific molecular groups, the distances between atoms, coordination of a specific nucleus, type of molecular motion, symmetry of a structural unit, etc. In the case of liquid-state NMR the rapid brownian motion averages out the anisotropic part of the interactions to zero giving high resolution isotropic spectra of sharp lines. However, the limitation of liquid-state NMR is that orientation-dependent information is lost. Therefore, more information is contained in solid-state spectra than in solution spectra, because the solid-state spectra yield both anisotropic and isotropic information. There are specific techniques such as magic angle spinning and dipolar decoupling, which enable suppression of the anisotropic interactions and improved resolution when needed.

Solid-state NMR is a multinuclear technique which means that it is an element-specific spectroscopy, which can give information about specific chemical environments using different nuclei – atoms such as carbon, hydrogen, nitrogen, phosphorus, aluminium, lithium, silicon…either in organic or inorganic solid materials. 

Applications

Solid State NMR has been applied to various types of samples including: food materials, alumosilicates, zeolites, geopolymers, glasses, polymers, nanomaterials, polymer blends, block copolymers, minerals, hybrid polymers and pharmaceutical samples.

See, Selected Publications

Our people


Dr Michael Schmitz is the Technical Manager of the NMR centre. Contact Michael to discuss any aspect on the use of the NMR Centre and to arrange training.

 

Academics associated with this Cenre

Dr Brent Copp is an Associate Professor in the School of Chemical Sciences. His research group has a focus on natural product chemistry.

Dr Richard Kingston is a senior lecturer in the School of Biological Sciences. His research group makes use of NMR spectroscopy to study protein structure, their stability and dynamic behavour as well as interactions with other molecules.

Dr Zoran Zujovic is a senior research fellow in the School of Chemical Sciences. He has been involved in establishing, developing and carrying out multinuclear solid-state NMR research programmes in the School. Zoran has used solid-state NMR to get complex dynamic and structural information and to relate them to specific properties of solid materials of interest in academic and commercial projects. He has been interested in applying solid-state NMR to polymers, nanostructured conducting polymers, pharmaceutical samples, food stuffs, alumosilicates etc. He is teaching the postgraduate courses solid-state NMR spectroscopy and quantum mechanics of magnetic resonance.