Integrated Spectroscopy and Separations

Unit code: CHEM20611
Credit Rating: 10
Unit level: Level 2
Teaching period(s): Semester 1
Offered by School of Chemistry
Available as a free choice unit?: N




  • To explore further aspects of the theory of molecular spectroscopy, mass spectrometry and chromatography, as applied in analytical chemistry labs to small molecules.
  • To further practice the interpretation of spectra and chromatograms, and to use a synthesis of data from a number of methods to identify unknown molecules.
  • To practice multispectral interpretation in a supportive, workshop setting in order to develop analytical chemistry skills for practical labs and projects.


Molecular spectroscopy, chromatography and mass spectrometry are fundamental to chemical analysis and are important tools in all areas of chemistry. In this module, further principles and applications of some of the most common techniques will be presented, building upon ideas and concepts developed in the first year. The prime objective of the module is to present an integrated, coherent discussion of chemical identification using chromatography and a combination of spectra, as practised in modern synthetic and analytical chemistry laboratories.


The module will include the modern theory and practice of:


  • High liquid and gas performance chromatography
    • Theory of chromatography, from partition equilibrium to the van Deemter equation
    • Integration of chromatography with other instrumentation (e.g. GC-MS, LC-MS)
  • Mass spectrometry
    • Its basic operating principles, including the methods of generating ions
    • Interpretation of mass spectra, based on the ionisation method
    • High resolution mass spectrometry for determination of molecular formula
  • Infrared and Raman spectroscopy
    • Introduction to Raman spectroscopy (theory and practice), and comparison to infrared absorption spectra
    • Identification of functional groups in vibrational spectra
  • Nuclear magnetic resonance spectroscopy
    • Its basic operating principles and basics of nuclear magnetic spin
    • Interpretation of 1H and 13C NMR spectra
    • Use and interpretation of two dimensional NMR (2D-NMR) spectra
    • Interpretation of other spin I = ½ and non I = ½ nuclei in NMR (“multinuclear NMR”); multiple splittings from I = ½ and non I = ½ nuclei; low-abundance spin-active nuclei; satellites.
    • Dynamic NMR; in organic and inorganic applications.

Learning outcomes

Students successfully completing this unit should have developed the ability to:

  • describe the physical processes employed in chromatography, i.e. adsorption, desorption, the van Deemter A,B and C terms, sample injection, gas flow, liquid flow and eluate detection;
  • discuss the nature of chromatographic columns, including normal and reverse phases, and outline procedures for choosing columns and solvent systems;
  • identify the main components of commercial GC and HPLC instrumentation, and describe the coupling of mass spectrometric detection to GC and LC methods;
  • describe the mode of operation of a mass spectrometer and interpret simple mass spectra (parent ions, major fragments) for small molecules;
  • describe the basis of Raman scattering and its use as a spectroscopic tool;
  • interpret simple pure-compound infrared and Raman spectra on the basis of group modes and fingerprint spectra, and correlate these with other spectroscopic data;
  • describe the basis of 1H NMR spectroscopy (including spin-spin coupling) and to interpret simple pure-compound NMR spectra;
  • outline the main features of 13C NMR and to interpret simple pure-compound NMR spectra
  • apply simple 2D methods in NMR spectroscopy to determine elements of molecular structure
  • explain the appearance of NMR spectra from other I = ½ spin nuclei and non I = ½ spin nuclei;
  • describe and rationalize the influence of the isotopic abundance and the influence of intramolecular and intermolecular dynamic processes on the appearance of a 1D-NMR spectrum
  • interpret given sets of multispectral data in a systematic fashion

Transferable skills and personal qualities

  • accessing and using databases of spectral information
  • systematic approaches to problem-solving using a range of data sources
  • working in small groups

Assessment methods

  • Written exam - 100%

Recommended reading

General (including MS and Chromatography)

  • D. C. Harris, Quantitative Chemical Analysis, 8th or 9th Edn., W. H. Freeman, 2010 or 2015.
  • D. L. Andrews, Encyclopaedia of Applied Spectroscopy, Wiley, 2009.
  • D. H. Williams, I. Fleming, Spectroscopic Methods in Organic Chemistry, 6th Edn., McGraw-Hill, 2007.



  • T. D. W. Claridge, High-Resolution NMR Techniques in Organic Chemistry, 2nd Edn., Elsevier, 2016.
  • P.J. Hore, Nuclear Magnetic Resonance (Oxford Chemistry Primer Series), 2nd Edn., Oxford University Press, 2015.
  • S. A. Richards, J. C. Hollerton, Essential Practical NMR for Organic Chemistry, Wiley, 2011
  • J. W. Akitt, B. E. Mann, NMR and Chemistry: An introduction to modern NMR spectroscopy, 4th Edn., CRC Press, 2000.
  • J. A. Iggo, NMR Spectroscopy in Inorganic Chemistry (Oxford Chemistry Primer Series), Oxford University Press, 1999.

Feedback methods

Oral and written feedback will be given through workshops and tutorials. There will also be some formative self-assessment exercises on Blackboard, and using software packages (WINTORG and TORGANAL) on the university computer clusters.

Study hours

  • Lectures - 17 hours
  • Practical classes & workshops - 7 hours
  • Tutorials - 3 hours
  • Independent study hours - 73 hours

Teaching staff

Philip Riby - Unit coordinator

Martin Attfield - Unit coordinator

Andrew Horn - Unit coordinator

Lu Shin Wong - Unit coordinator

▲ Up to the top