The Department is well-equipped with an extensive range of modern chemical instrumentation. In addition to numerous specilaised items of sectional equipment associated with particular projects, there is an wide range of general purpose instruments. These include five FT high -field nuclear magnetic resonance spectrometers (all with multi-nuclear facilities and sample changers), one operating at 500 and four at 400MHz.

Other major facilities include two single crystal X-ray diffractometers (Mo and Cu source), a range of Mass Spectrometers, laser-Raman and microscopes and spectrometers, FT infrared spectrophotometers, crystal high pressure liquid chromatographs, a scanning tunnelling microscope, picosecond and femtosecond pulsed lasersconfocal fluorescence microscopes, fluorimeters, atomic force microscopes, isothermal calorimeter, high sensitvity differential calorimeter, thermogravimetric analyser, hyper differential scanning calorimeter, and a large number of other specialist instruments.


Crystallography Service

Internal samples run by the Crystallography Service Manager: £14 per hour of diffractometer time.

Internal samples run by a suitably trained user: £7 per hour of diffractometer time.

All external samples: £49 per hour of diffractometer time.

Anyone interested in submitting a sample, or being trained to run their own, should contact the Crystallography Service Manager, Dr Andrew J.P. White (

Mass Spectrometry


22-26th October 2018 due to power outage at MSRH

14-16th November 2018

The Chemistry Mass Spectrometry facility is housed at the new Imperial West Campus at White City in the Molecular Sciences Research Hub and has a range of Mass Spectrometers for a number of different applications.


Micromass Autospec Premier/Agilent HP6890 GC

  • Ionistation Techniques: Electron Ionisation (EI), Chemical Ionisation (CI), Liquid Secondary Ion (LSIMS or FAB).  Mass Range: 50-700 Da (EI/CI), 20-2500 Da (LSIMS).  Provides both low and high resolution data.
  • CI and LSIMS run in both positive and negative modes.
  • GCMS provided in EI mode only.

Micromass MALDI-ToF

  • Mass Range: 500 Da->200 KDa in both positive and negative modes.  Low resolution data only.

Thermo Scientific Q-Exactive/Dionex Ultimate 3000/Easy NanoLC

  • Q-Exactive/Dionex Ultimate 3000: Ionisation: Electrospray (ES) and Atmospheric Pressure Chemical Ionisation (APCI), UHPLC-MS with PDA.
  • Q-Exactive/EasyNanoLC: Ionisation: Electrospray (ES), with EasyNano Source and EasyNano Columns for proteomic analysis.
  • Ionisation: Electrospray (ES). Mass Range: 100-2000 Da (mass range can be increased if necessary). Provides both low and high resolution data (high resolution data on singly charged ions up to 1500 Da) in both positive and negative modes.

Waters LCT Premier (ES-ToF)/Acquity i-Class

  • Ionisation: Electrospray (ES).  Mass Range: 100-2000 Da (mass range can be increased if necessary).  Provides both low and high resolution data (high resolution data on singly charged ions up to 1500 Da) in both positive and negative modes.
  • Direct Infusion or UPLC-MS analysis, with PDA.

DART probe

  • Used with LCT Premier.

Waters Acquity UPC2/SQD

  • Convergence Chromatography, uses both gases and liquids for UPLC-MS.  Single Quadrupole Mass Spectrometer, low resolution only in both positive and negative modes.

Mettler Toledo TGA/DSC 1LF/UMX, HIDEN ANALYTICAL HPR20- QIC Evolved gas mass spec, Thermo Nicolet iS10 FTIR

  • Thermal Analysis with IR and Mass Spec (up to 300 Da).


  • Ionisation: Electrospray (ES).  Mass Range 100-2000 Da
  • Positive and Negative low resolution data.
  • Triple Quad for fragmentation.
  • UPLC with UV


  • Ionisation: Electrospray (ES).  Mass Range to 1200 Da.
  • Postive and Negative low resolution data.


  • Low resolution GC-EI data
  • Mass range up to 1000 Da

How to use the Mass Spectrometry Facility

(Imperial College Only)

In order to use the Chemistry Mass Spectrometry facility you must be registered as a 'User' on Sharepoint.

To register please send the following information to

  • Department,
  • Supervisor,
  • Cost Centre,
  • Activity Code (must be approved by your supervisor). 
  • You must also have a valid Imperial College e-mail address.

Once registered, you will receive a link to the Sharepoint online booking system and please see the Submission Guide document (below) on how to complete the online form.

Please note: You must be using a college computer and Internet Explorer is preferred to access Sharepoint.  Registration may take up to 72 hours.



  • Imperial Users Non FEC: £7.00 per sample
  • Imperial Users FEC: £18.00 per sample
  • External Users: POA

Open-Access Equipment/Training

There are five open-access instruments available:

  • Waters Xevo TQ-MS/Acquity UPLC
  • Agilent 6125 MS/1260 LC
  • Micromass MALDI-ToF
  • Agilent Intuvo 9000 GC/5977 MSD
  • Mettler Toledo TGA/DSC 1LF/UMX, HIDEN HPR20- QIC EGA, Thermo Nicolet iS10 FTIR

In order to use the open-access facility you must already be registered to the Sharepoint site and attend a training course for each piece of equipment.  There is a 'request for training' option available on the Mass Spec sharepoint booking site.  Once requested, you will receive an email with a date and time for training, please confirm whether or not you can attend.  Training courses take 1-2 hours and include a safety induction.   Training open to MRes, PhD status and above.

If you just want more information on how LCMS/MALDI works etc, or not sure if you want/need to run your own samples?  Please email Lisa to book yourself on a 'get-to-know' session, which covers hardware, troubleshooting, hints and tips.  This is open to all registered users of the Mass Spec Facility.

Contact Details

To register as a User of the Mass Spectrometry Facility and for all other enquiries (external work considered) please contact:

Dr. Lisa D. Haigh (Mass Spectrometry Service Manager)
e-mail (preferred):
Tel: +44 (0) 207 594 5748

NMR facilities

At present we have 6 spectrometers in operation, all supplied by Bruker. Five of the systems had major updates in 2013 to AvIII HD standard; the sixth is a much older DRX-400. All the systems have multinuclear probes.

Three Av-400 spectrometers, each with a “SampleXpress” automatic sample changer, provide an open-access “walk-up” service for trained users only.

One 500 MHz spectrometer and two 400 MHz spectrometers are used to provide a service and primarily run longer or more specialised measurements. These spectrometers each have a rather older version of the sample changer.

These instruments are located in rooms 004 and 005 of the RCS1 building.

Potential users of the open-access systems should consult the NMR staff about training. Samples for the service are submitted via room 004: new users should consult the NMR staff for details.

Distribution of data

Data from all these instruments is available via the ICT network. The NMR servers also provide forms for sample submission, the code of practice for open-access users, and various other documentation. The current generation of servers recognizes ICT logins and passwords and is fully compatible with Windows 7. The units in operation are named and An archive of data is also maintained on a storage system operated by ICT: this is updated every hour at present. This archive can be accessed via a server provided by ICT at\ch-nmr using an interface very similar to the servers.

Desktop NMR processing software for PCs

The majority of students and researchers are using the MestReNova product for which we have a campus license: it can be downloaded from ICT Software Shop. We have some licenses for the Bruker Topspin3 software: this is arguably a better product but significantly more difficult to learn. It can be obtained from the same server.

Apple users are not well served: both of these software packages are available for current OS versions but you would have to purchase your own license.

Charging for NMR services

All work is charged for on the basis of the machine time used: we charge at the same rate for each instrument. The hourly charges are as follows:

  • External users £50
  • Chemistry Department users (FEC grants) £5
  • Other Imperial College users £5

Computational Chemistry

Guiseppe MalliaDr. Giuseppe Mallia
Computational Chemistry Specialist

e-mail :

The Computational Chemistry Support Specialist provides: 

 Computational Support
  • Advice on access to suitable hardware and software
 User Support
  • Help members of the Chemistry Department with scientific programming, parallelisation of codes, and providing written documentation where appropriate
 Internal Liaison
 External Liaison
  • Advice on access to and documentation for High Performance Computing facilities (, and related activities (e.g. HPC Consortia, CCPs, dCSE, ...)

The Centre for Rapid Online Analysis of Reaction (ROAR)

The Centre for Rapid Online Analysis of Reaction (ROAR) is now operational. We are based on the 4th floor of the MSRH building (White City campus).

Our Capabilities

  • High throughput robotic reactor platforms
  • Online, in situ, data-rich kinetics experimentation platforms
  • Continuous flow reactors
  • Advanced reaction analysis suite

For more details on our facilities and information on how to access ROAR, visit our website or contact us at

Images of the ROAR facilities