Nuclear Magnetic Resonance

ABCRF NMR Facility

The ABCRF has developed a major initiative in NMR spectroscopy. The facility comprises of four specialised Bruker NMR instruments for solution phase NMR spectroscopy at 300 MHz, 400 MHz, 500 MHz & 600 MHz, which are located in dedicated, air-conditioned laboratories in the Kane Building and Cavanagh School of Pharmacy Building, UCC. Each instrument supports a broad spectrum of teaching and research activities at undergraduate and postgraduate level. 

Background

NMR spectroscopy is based on the interaction of matter (chemical compounds) with electromagnetic energy (radio frequency range) in the presence of a magnetic field.

It is widely employed by chemists for the determination of molecular structure, the study of molecular properties, and chemical reaction dynamics.

A related technique, magnetic resonance imaging (MRI) is used in clinical medicine.

Applications

UCC now has excellent NMR capability for supporting chemistry teaching and research in the following areas:

  • Determination of molecular structure and stereochemistry
  • Investigation of reaction mechanisms
  • Quantitative NMR (qNMR)
  • Conformational analysis of organic molecules
  • Heterocyclic chemistry
  • Enantioselective synthesis of bio-active compounds
  • Pharmaceutical chemistry
  • Palladium complexes related to anti-cancer compounds
  • Catalysis and materials

Collaborative, NMR linked projects with the biological and food sciences and the Irish pharmaceutical industry are enabled, in the areas of process research and development, protein structure and metabolomics. 

We have broad experience in the area of quantitative NMR (qNMR) including the following methods and applications:

  • Using a known amount of added standard for evaluation of the concentration of a component.
  • Using a known amount of added standard for evaluation of the potency of a mixture in terms of the principal or designated component.
  • Calibration graph method for evaluation of the concentration of a component (a variant based on the method of incremental additions is also known).
  • Using the electronic spike (digital ERETIC) method as an internal standard for quantitative measurement.
  • Determination of the enantiomeric composition of a chiral substance (%ee).
  • Determination of the ratio of components in a mixture, inc. equilibrium position and equilibrium constant.
  • Determination of the % proof of an alcohol containing liquid.
  • Determination of the composition of isotopically labelled compounds and position of isotopic label.
  • Reaction kinetics.
  • Reaction monitoring.
  • NMR can be used to determine the molecular mass of a compound.
  • Determination of magnetic moments.

Instrumentation

BRUKER AVANCE III 600 MHz UltraShieldTM NMR spectrometer with CryoProbeTM technology

  • CryoProbeTM technology for increased sensitivity
  • Selection of room temperature and cryoprobes available
  • SAMPLEJETTM sample changer - 47 position carousel & capacity for 480 additional tubes via five 96-well plate arrangement
  • Variable temperature capability
  • Advanced user access via ICONNMR & TopSpin (3.2) software
  • Commissioned in Nov. 2008 & co-funded by the HEA and NDP (through PRTLI 4), and SFI.

BRUKER AVANCE III 500 MHz NMR spectrometer

  • Advanced user access via ICONNMR & TopSpin (3.2) software
  • SampleXpress LiteTM 16 position sample changer
  • Probe options: 5 mm dual C/H probe & 5 mm QNP (1H, 13C, 31P, 19F) probe, with ATMA
  • Variable temperature capability (including NMR experiments at -90o C on dual C/H  probe)
  • Operated under regulated conditions
  • Console upgraded in 2009, co-funded by the HEA and NDP (through PRTLI 4), and SFI

BRUKER AVANCE 400 NMR spectrometer

  • Available on open access via ICONNMR for authorized users
    • BACS-60 sample changer
    • Probe options: 5 mm BBFO probe with ATMA & 5 mm QNP probe
    • TOPSPIN (2.1) operating software
    • The 400 MHz spectrometer was kindly donated by Pfizer Process Development Centre to the ABCRF in 2008.  A joint collaboration has been established between the two parties and has enhanced UCC's reputation as a world-class research institution and educator in state-of the-art research and technology for Ireland's rapidly developing pharmaceutical industry. (See Here)

BRUKER AVANCE III 300 MHz NMR spectrometer

  • Available on open access via ICONNMR for authorized users
  • TOPSPIN (3.2) software operating system.
  • SampleXpressTM 60 position sample changer
  • Probe options: 5 mm BBFO probe for observation of nuclei from 15N to 31P & 19F with 1H decoupling or observe &  5 mm broadband multinuclear probe with ATMA or a dedicated 11B NMR probe with proton decoupling channel
  • Variable temperature facility
  • System upgraded 2013

External Service

  • Extensive range of multinuclear & multidimensional solution state NMR experiments available.
  • Interpretation service.
  • Confidential service & data security.
  • Quick turnaround.
  • Tailored NMR experimental design to meet client requirements.
  • Analysis to a cGMP standard to meet specialist client QC requirement.
  • 21CFR11 compliant software.
  • Complementary analytical techniques, such as MS & elemental analysis available.

Contact Us

Dr Daniel McCarthy on +353 21 490 2449 or email d.mccarthy@ucc.ie
Dr Lorraine Bateman on +353 21 490 1716/1670 or email l.bateman@ucc.ie

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