Research Computing Facility
The EaStCHEM Research Computing Facility provides state-of-the-art hardware and software to enable EaStCHEM researchers to apply computational chemistry techniques to their research. The Facility assists both established theorists and experimental research groups from all of the chemistry disciplines to perform and interpret their research.
A wide range of computational chemistry software packages are available that encompass both quantum mechanical and classical simulation methods. Training and support is provided for all research active staff and students. Software is available to:
- Elucidate molecular structure and locate minima and maxima on potential energy surfaces.
- Calculate, from first principles, spectroscopic properties e.g. IR, Raman, EPR and UV/Vis spectra.
- Predict thermodynamic properties such as ligand binding energies and redox potentials.
- Model periodic systems, matter in the condensed phase and biopolymers (e.g. proteins).
Based at Edinburgh
CW or pulsed X-band spectroscopy available
- EMX X-band spectrometer EPR spectrometer
- Elexsys E580 X-band FT spectrometer
- variable temperature with liquid nitrogen control
- ESR 900 liquid helium cryostat
Based at St Andrews
- CW X-band EPR spectrometer from the Bruker, 3.8K - 350K. In Physics
- CW 94/188/280 GHz home-built EPR spectrometer, 3.8K - 350K
- pulsed/CW X/Q-band Bruker EPR spectrometer with PELDOR/ENDOR extension, 3.8K - 350K
- pulsed/CW home-built small dead-time W-band EPR spectrometer with PELDOR/ENDOR extension, 3.8K - 350K
UV-Vis-NIR, FTIR, Raman
Based at Edinburgh
- Micro Raman spectrometer (5 wavelengths 484 – 785 nm) combined with Fourier Transform middle Infra Red spectrometer and possibility of in situ AFM (Nanonics), temperature and gas environment control.
- Raman In Via microscope with 514nm, 633nm and 785nm lasers.
- J-Y LabRam machine
Based at St Andrews
- Jobin-Yvon Labram and T64000 Raman spectrometers equipped with He-Ne (633nm), He-Cd (442nm) and Ar-ion (488/514nm) lasers.
A service is available on a 400MHz HFXY Bruker Avance III spectrometer. This spectrometer has four radio frequency channels and two dual channel probes (7mm and 4mm) for routine work with MAS up to 18 kHz and HFXY capabilities.
High-resolution NMR Spectrometers
Liquid State Spectrometers Based at Edinburgh
Bruker Avance III NMR Spectrometers:
- 800 MHz 4 channel instrument with a 5 mm TCI CryoProbe™ optimised for 1H/13C/15N
- 600 MHz 4 channel instrument HD with a 5 mm TCI CryoProbe™ optimised for 1H/13C/15N
- 500 MHz 2 channel instrument with a 5 mm DCH CryoProbe™ optimised for 13C/1H
- 500 MHz 2 channel HD instrument with a 5 mm BBO CryoProbe™ Prodigy covering 15N - 31P, 1H & 19F
- 400 MHz 2 channel instrument with a 5 mm BBFO+ broad band probe covering 15N - 31P, 1H & 19F
Our spectrometers are equipped with a range of probes, including triple-resonance, single and triple-axis gradient probes, variable temperature, and inverse- and direct-detection 5 mm probes. We also have a 600 MHz HR-MAS probe for the analysis of samples on solid supports.
For more information please contact Dr Juraj Bella.
Bruker Avance NMR instruments at the School of Chemistry in St Andrews.
A solid-state NMR service is available in St Andrews with access to 400 MHz HFXY and 600 MHz Bruker Avance III spectrometers. A wide range of double- and triple-resonance experiments have already been implemented and, in addition to routine experiments, fast MAS (up to 40 kHz on the 400 MHz machine and 60 kHz on the 600 MHz machine) and variable-temperature experiments are also possible.
For more information please contact Dr Daniel Dawson.
The School of Chemistry is equipped with a suite of MS instruments for a range of analyses. These include -
- Small molecule nominal and accurate mass measurement.
- Complex mixture mass analysis (by FT-ICR MS)
- MALDI MS-imaging
- Metal analysis by inductively coupled plasma mass spectrometry
- Biomolecular mass spectrometry analysis
- intact protein mass analysis
- peptide mass fingerprinting
- top-down fragmentation
- native mass spectrometry
Specific Instruments Available
- 12T Bruker SolariX. Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR MS) . Several techniques are available for these instruments: principally electrospray or nanoelectrospray ionisation (ESI) via an automated Advion Nanomate as well as matrix-assisted laser desorption ionisation (MALDI) imaging. Equipped with Dionex HPLC. APPI is also available.
- Bruker Ultraflex MALDI TOF TOF: a MALDI Time-of-Flight system for peptide, protein analysis. Also suited for MALDI imaging.
- Bruker HCT high capacity ion trap with ESI and nESI interface. Equipped with nano HPLC.
- Bruker ESI Micro-Tof equipped with LC for automated small molecule mass analysis
- Waters Synapt G2. A Mobility capable Q-ToF with nanoESI and ESI and an LC interface.
- Waters Q-TOF with an extended mass range quadrupole, equipped with nanoESI and ESI and an LC interface.
- ThermoElectron MAT 900 Sector instrument A number of ionisation techniques are available, including Electron Impact (EI), Fast Atom Bombardment (FAB) and electrospray ionisation (ESI). GC and LC MS analysis is also possible for accurate mass analysis.
- Two LCQ Thermo Finnegan instruments with LC ESI.
- A GC-MS platform. Instruments are available for open access use following training.
- ICP-OES for trace analysis of metal elements (0.0002-1000ppm) and a limited number of non-metallic elements (e.g. S, P). Perkin Elmer Optima 5300 DV ICP-OES.
- ICP-MS for isotope ratio studies and ultra trace analysis of metal elements (0.0005-100ppb), and a limited number of non-metallic elements (e.g. S, P). Agilent 7500ce ICP-MS.
- LC-ICP-MS is suitable for speciated metal analysis and compounds with metals bound that are separable by LC techniques. Agilent 1200 series HPLC with MS hook-up.
Single Crystal X-ray diffractometers
Complementing the Walker Press and other high-pressure materials synthesis capabilities are high-pressure-enabled and high-intensity X-ray crystallography. Rotating anode and X-ray microsource technology provide intense radiation suitable for examining very small crystals.
Sample temperatures as low as 20 K are easily achieved and diffractometers with robotic sample changers have been developed in EaStCHEM for high throughput work. Facilities for in-situ crystal growth are also available, allowing diffraction experiments on low melting point samples.
Powder X-ray diffraction equipment has been completely renewed during REF2014, with a suite of four new PANalytical instruments complemented with two Bruker instruments.