Research Facilities

• dual source (Mo/Cu) single crystal X-ray diffractometers with a sample temperature range of 80—500 K; an instrument in CSEC operates at temperatures as low as 20 K.
• a variety of departmental powder X-ray diffractometers under 2 years old, Bruker D2 benchtop, and Bruker D8 capillary working as service instruments, in both reflection and transmission mode, with a sample temperature range of 80—500 K.

1. School Mass Spectrometers
• 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 single quadrupole Waters ZMD equipped with ESI and LC.
• 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.
2. Instrumentation in Sircams
• Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR MS) Bruker 9.4 and 12.0 T Mass Spectrometers. Again 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. Both instruments are equipped with Dionex HPLC. APPI is also available on the 12T Solarix.
• 4700 MALDI TOF TOF: a MALDI Time-of-Flight system
• Bruker HCT high capacity ion trap with ESI and nESI interface. Equiped with nano HPLC.
• LCQ Thermo Finnegan instrument.
3. Advanced instrumentation
• Mobility capable Q-ToF:- home modified Waters QToF capable of ion mobility measurements. Upgraded for high mass analysis.
• Waters Q-TOF 2 and Ultima: equipped with nanoESI and ESI and an LC interface.
• LCQ for gas phase HDX.

Equipped with a range of probes, including triple-resonance, single and triple-axis gradient probes, variable temperature, inverse- and direct-detection 5 mm probes. We also have a 600 MHz HR-MAS probe for analysis of samples on solid supports.

1. High Field Spectrometers
• Bruker Avance 4-channel NMR Spectrometers
• 800 MHz, with TCI cryoprobe
• 600 MHz, with TXI cryoprobe, sample changer, ligand screening
• 600 MHz, open access
2. Low Field Spectrometers
• Bruker Avance NMR Spectrometers with sample changers
• 500 MHz, with DCH cryoprobe optimised for ¹³C/¹H
• 400 MHz, with BBFO+ broad band probe covering range of nuclei including ¹⁹F
• 400 MHz, with BBI broad band inverse detection probe

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.

Based at Edinburgh (contact Prof. Colin Pulham)

• 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.

Based at Edinburgh (contact Dr Janet Lovett)

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

Cutting edge computational facilities for all EaStCHEM researchers, specifically designed for researchers with no previous computational experience. A wide range of computational chemistry software packages are available that encompass both quantum mechanical and classical simulation methods. Training and support provided for all research active staff and students.

• Calculate IR, Raman, EPR, UV/Vis spectra.
• Molecular structure.
• Binding energies.
• Redox potentials

• 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.

• SQUID magnetometer (1.8-800 K, 0-7 Tesla Physical Properties Measurement Systems (QD MPMS-XL) with electro-transport, DC and AC susceptibility measurements, vibrating sample magnetometer, heat capacity, He3 low-temperature options and other low-temperature transport measurement equipment. The laboratory also has
• PPMS Magnetic Property Measurement System (QD PPMS-7) based on 9 Tesla cryomagnet and a Closed Cycle Refrigerator system, T=0.35-400K capable of variety of measurements, e.g. electrical resistivity, heat capacity, ac susceptibility, Hall effect.
• custom-built high-pressure cells of piston-cylinder and opposed anvil type for both of these instruments with the pressure limit of approximately 40 GPa.

Based at St Andrews (contact Dr Wuzong Zhou)

• UHV X-ray photoelectron spectroscopy (XPS)
• STM Omicron UHV Scanning Tunnelling Microscope. Four Molecular Imaging STM instruments, all of which work in ambient and electrochemical environments and are also capable of Atomic Force Microscopy (AFM)
• UHV Nicolet FTIR with polarisation modulation (PM) and ATR attachment. An additional Digilab PM-FTIR system with facilities for sample analysis at the liquid-solid interface/electrochemical environments
• SFG/SHG Laser system for Sum Frequency Generation/Second Harmonic Generation
• HREELS Two UHV High Resolution Electron Energy Loss Spectroscopy systems
• UHV LEED/AES/TPD/high pressure cell + Gas chromatograph
• Tensiometer for contact angle measurements

Based at Edinburgh

• AFM Veeco Nanoman VS with Dimension 3100 controller

• Differential Scanning Calorimetry - Netzsch DSC 204 Instrument: Range -150 to 400C; high sensitivity.
• Perkin-Elmer DSC7: -110 to 440C
• Thermogravimetric Analysis - Netzsch STA 449C with Mass Spec: TGA/DSC or TGA/DTA under oxidising or reducing atmosphere to 1600C, coupled to a Pfeiffer mass spectrometer (200amu) for evolved gas analysis.
• TA Instruments SDT 2960: TGA/DTA under oxidising atmosphere to 1250C.
• Rheometrics TG 1000M: TGA under oxidising or reducing atmosphere, water cooled furnace allows rapid heating/cooling, can be run under wet atmosphere.
• Thermal Expansion - Netzsch Dilatometer DIL402C: Oxidising or reducing atmosphere to 1550C.
• Porosimetry - Hiden IGA porosimeter: Gas and vapour adsorption, BET analysis.

1. Confocal, Spectral Imaging and Photophysics Laboratories: Diode-pumped solid state (DPSS) lasers coupled with ultrafast mode-locked Ti:Sapphire lasers for femtosecond and picosecond applications. Tuning across the ultraviolet to near infrared range by second and third harmonic generation and Optical Parametric Oscillator units. Several upright and inverted microscopes:
• Confocal imaging.
• Multi-photon imaging.
• Fast confocal imaging and simultaneous rheology.
• Single molecule imaging.
• Fluoresence lifetime spectroscopy and microscopies (FLIM).
• Fluoresence resonance energy transfer imaging (FRET).
• Time-resolved spectroscopy.
2. Instrument Development Laboratories: Several open-plan microscopes providing convenient optical access specifically for short-lead time testing of ideas and pre-commercial systems:
• novel laser tweezer systems.
• fluorescence correlation microscopy.
• optical spectroscopy under extreme conditions.
• optical microscopy under shear.
3. Tweezers: Several different optical tweezers systems including.
• user-friendly 'turn-key' system on a commercial microscope.
• research and development systems on open-bench microscopes.
4. Modelling and Visualisation Facility (MVF): A dedicated computational infrastructure for COSMIC (dual-processor graphics workstations (Dell) and a 16-node parallel supercomputer) to study complex molecular systems at an atomistic, nano- and meso-scale level, to support coordinated research in key technical focus areas.
5. Based at Edinburgh: amplified 100 fs Ti:Saph laser (3mJ) with SHBC and tunable fs and ps NOPAs

Syntheses of inorganic and organometallic complexes

• Individual, dedicated wide (1.5m) fume-hoods with high-vacuum Schlenk equipment (sub 1 ppm O₂/H₂O).
• Full capabilities for organic synthesis at up to 0.5 kg scales.
• Wide range of glassware for manipulation of complexes and for variable temperature reactions. Capabilities for sample sealing under variety of gases or low pressures.
• Solvent drying towers for synthetic chemistry.
• Glove-boxes for sample preparation and manipulation in inert atmosphere (scrubbed, high-purity N₂ atmosphere, sub 1 ppm O₂/H₂O).
• High vacuum sublimation line (10^-6 mbar, 400 C).
• High vacuum, greaseless gas transfer reaction line, and equipment for a variety of gas reactions at different temperatures and pressures.
• Box furnaces to 1000 C.
• Microwave reactors in various configurations, including CEM Discover microwave reactor.
• Cells and ovens for high pressure and hydrothermal synthesis.

A service in Edinburgh Chemistry provision lab for growing large quantities of recombinant micro-organisms expressing proteins.

• 3 BioFlo4500s which are used to grow 10 litre batches of recombinant E coli or yeast.
• 2 BioFlo3000s which are used to produce labelled proteins for NMR studies.

A service providing 11 networked ÅKTA liquid chromatography units, of various configurations and levels of automation, an extensive core column and chromatography resin library, HT robotic cloning and screening facilities, growth/incubation areas, a tissue culture suite and a set of core wet labs with access to automated cell lysis, centrifugation, and analysis instrumentation.

A service providing 11 networked ÅKTA liquid chromatography units, of various configurations and levels of automation, an extensive core column and chromatography resin library, HT robotic cloning and screening facilities, growth/incubation areas, a tissue culture suite and a set of core wet labs with access to automated cell lysis, centrifugation, and analysis instrumentation.

In the Centre for Science at Extreme Conditions:

• high pressure single crystal X-ray diffraction (up to 10 GPa (ca 100,000 times atmospheric).
• Diamond anvil cells containment for high pressure, single crystal work for Xray and neutron studies.
• CuBe contained, variable, high pressure SQUID measurements (to 10 Gbar).

• Synthesis of modified and labeled oligonucleotides for research, diagnosis and other applications.
• Advice on oligonucleotide sequence, modification and experimental design.
• Two-step trityl-ON/trityl-OFF HPLC purification of DNA oligonucleotides, offering much higher purity than typically offered by commercial DNA synthesis services.
• Option for gel purification using super-long gel purification rigs.
• Characterisation of oligonucleotides: UV/vis absorption spectrum, HPLC traces, DNA amount. High-resolution mass-spectra on request via SIRCAMS facilities in Edinburgh (1 amu accuracy).