Mass Spectrometry and Undergraduate Chemistry: Development, Simple Access, Time Efficient and Subliminal Training

Mass Spectrometry and Undergraduate Chemistry: Development, Simple Access, Time Efficient and Subliminal Training

Julie M. Herniman1 and G. John Langley1

1School of Chemistry, University of Southampton, Southampton, UK.

First Published: IMSC 2009

A web-based sample log-in, and data viewing package, has been implemented into the undergraduate practical programme in the School of Chemistry as a means of immediate access to both ESI-MS and GC-MS. RemoteAnalyzer® is a zero-footprint, vendor independent software package developed by SpectralWorks Ltd in conjunction with mass spectrometry staff and has been utilised by the Graduate School since 2006 as a replacement for multiple versions of open access software on three walk-up systems (Waters ZMD and two Thermo Trace GC-MS).


Implementation of web-based MS access in the undergraduate teaching programme enables students to follow simple instructions to log-in samples at any teaching lab PC using a unique user and method specific barcode entry. Sample vials are taken to the MS lab, scanned and analysed using the selected method. On completion of analysis, data may be viewed from any internet enabled PC or from anywhere within the University of Southampton domain.


Part of the second-year course CH2005 involves the preparation of ESI compatible heterocycles, synthesised from four para-substituted benzaldehydes containing CH3, F, Cl, or Br. Samples are submitted to the ZMD for positive ion ESI loop injection analyses with an analysis time of two minutes. Students are expected to tabulate the mass spectral data, interpret the mass spectrum by assigning the protonated molecule and associated isotopes and hence identify which benzaldehyde has been used.


Students studying CH2008 synthesise a cobalt substituted aluminophosphate catalyst which is subsequently used to facilitate alkane oxidation. The resultant reaction mixture contains cyclohexane, the catalyst, co-solvents and oxidation products. GC-MS is required to identify different species in this complex solution, e.g. Cyclohexanol, ethanoic acid (reactant) and cyclohexanone. Samples are submitted to a Trace GC-MS (30 m x 0.25 mm, 0.25 µm Carbowax capillary column, 500:1 split 40oC 5 min., 10oC per min. To 220oC for 5 min.) via the teaching lab PCs, analysed and data viewed remotely. Each spectrum and related peak area is automatically processed and viewable within the software. A simple conversion coefficient is used to address ionisation differences and calculate catalyst efficiency for cyclohexanol and cyclohexanone turnover.

Advantages for the Chemist

  • Use of modern instrumentation
  • Exposure to ‘real’ mass spectra
  • Distinguish monoisotopic mass
  • Manipulation of data into reports
  • Extraction of tabulated data
  • Electronic data at desk
  • Time efficient

Advantages for the Mass Spectrometrist

  • Secure data
  • Automatic copy of files
  • Efficient on-line training
  • Administrator control from any PC
  • Easy accounting
  • Paper Free
  • Time efficient