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Year of entry: 2022
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Course unit details:
Integrated Spectroscopy and Separations
|Unit level||Level 2|
|Teaching period(s)||Semester 1|
|Offered by||Department of Chemistry|
|Available as a free choice unit?||No|
This course unit detail provides the framework for delivery in 21/22 and may be subject to change due to any additional Covid-19 impact.
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 primary objective of the module is to present an integrated, coherent discussion of chemical identification using chromatography and a combination of spectra, as practiced in modern synthetic and analytical chemistry laboratories.
|Unit title||Unit code||Requirement type||Description|
|Energy and Change||CHEM10212||Pre-Requisite||Compulsory|
|Structure and Reactivity||CHEM10412||Pre-Requisite||Compulsory|
|Chemists' Toolkit II||CHEM20500||Co-Requisite||Compulsory|
The unit aims to:
- Explore further aspects of the theory of molecular spectroscopy, mass spectrometry and chromatography, as applied in analytical chemistry labs to small molecules.
- Further practice the interpretation of spectra and chromatograms, and to integrate data from multiple methods to identify unknown molecules.
- Practice multispectral interpretation in a supportive, workshop setting in order to develop analytical chemistry skills for practical labs and projects.
At the end of this module, students should be able to:
1) Explain the principles of operation of NMR and IR spectroscopy, mass spectrometry and
chromatography, and describe the chemical information that can be provided by each method;
2) Describe and explain the ways in which NMR and IR spectroscopy, mass spectrometry and
chromatography are used by practical chemists for quantitative and qualitative analysis;
3) Apply knowledge of each of the methods to unseen examples, both as isolated techniques
and in conjunction, to determine elements of chemical composition;
4) Apply knowledge of each of the methods to devise a suitable analytical strategy for unseen
examples, by selecting appropriate methods for quantitative and qualitative chemical analysis.
For each analytical method, students should know / be able to:
ILO1 The fundamental principles of NMR spectroscopy, including the quantization of angular momentum, the chemical shift, scalar coupling
ILO2 The features of NMR spectra of I = ½ and of I > ½ nuclei
ILO3 The relationship between NMR parameters (shift, coupling, relaxation times) and the appearance of 1D and 2D NMR spectra
ILO4 The influence of isotopic abundance, and of intramolecular and intermolecular dynamic processes, on the appearance of NMR spectra
ILO5 The dynamics of the nuclear magnetism, and the instrumentation used, in pulse Fourier transform experiments
ILO6 The mechanism of the inversion recovery and spin echo experiments, and their use to determine spin-lattice and spin-spin relaxation times respectively
ILO7 The use of multiple pulse sequences, including DEPT and NOE difference, to enhance the chemical information content of NMR spectra
ILO8 The mechanisms underlying, and the analysis of the results of, two-dimensional NMR experiments such as COSY, TOCSY, HMQC and HMBC
ILO9 Interpret simple pure-compound 1D NMR spectra of a variety of nuclei (both I = ½ and I >½)
ILO10 Interpret simple pure-compound 2D NMR spectra of a variety of nuclei
ILO11 Interpret given sets of multispectral data (1D and 2D NMR) in a systematic fashion to determine molecular identity, internal structure, and dynamic processes
ILO12 The physicochemical basis of IR spectroscopy and Raman scattering and their use as spectroscopic tools
ILO13 Interpret simple pure-compound infrared and Raman spectra on the basis of group modes and fingerprint spectra, and correlate these with other spectroscopic data
Chromatography and Separations
ILO14 The physicochemical 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
ILO15 The nature of chromatographic columns, including normal and reverse phases, and outline procedures for choosing columns and solvent systems
ILO16 Identify the main components of commercial GC and HPLC instrumentation, and describe the coupling of mass spectrometric detection to GC and LC methods.
ILO18 The physicochemical processes employed in mass spectrometry. Interpret simple mass spectra (parent ions, major framents, isotopic distributions)
ILO19 Emply accurate (high-resolution) mass measurements to determine molecular formula.
Integrated analytical chemistry:
ILO20 Perform an analysis of information given (e.g. molecular formula, double bond equivalents.
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
Oral and written feedback will be given through workshops and tutorials. There will also be formative self-assessment exercises on Blackboard, and using software packages (WINTORG and TORGANAL) on the university computer clusters. Feedback on the exam performance will also be provided in line with Departmental policy.
Ian Fleming and Dudley Williams, Spectroscopy Methods in Organic Chemistry, Springer, 7th Edition 2019.
D. C. Harris, Quantitative Chemical Analysis, 8th or 9th Edn., W. H. Freeman, 2010 or 2015.
P.J. Hore, Nuclear Magnetic Resonance (Oxford Chemistry Primer Series), 2nd Edn., Oxford University Press, 2015.
J. A. Iggo, K. Luzyanin, NMR Spectroscopy in Inorganic Chemistry (Oxford Chemistry Primer Series), 2nd Edn., Oxford University Press, 2020.
J. McCullagh, N. Oldham, Mass Spectrometry (Oxford Chemistry Primer Series), Oxford University Press, 2019.
S. Duckett, B. Gilbert, M. Cockett, Foundations of Molecular Structure Determination (Oxford Chemistry Primer Series), 2nd Edn., Oxford University Press, 2015
Laurence M. Harwood, Tim D. Claridge, Introduction to Organic Spectroscopy (Oxford Chemistry Primer Series), 1st Edn., Oxford University Press, 1996.
Roger G. Linington, Philip G. Williams, John B. MacMillan Problems in Organic Structure Determination A Practical Approach to NMR Spectroscopy, Taylor and Francis, 2015
Mark Weller, Nigel A. Young, Characterisation methods in inorganic chemistry, 2017 (electronic access uncertain)
Robert M. Silverstein, Francis X. Webster, David J. Kiemle, David L. Bryce, Spectrometric Identification of Organic Compounds, Wiley-Blackwell, 8th Edition 2015.
Donald L Pavia, Gary M Lampman, George S Kriz, James R Vyvyan, Introduction to Spectroscopy, 2014 5th edition (No current electronic access)
T.D.W. Claridge, High-Resolution NMR Techniques in Organic Chemistry, 2nd Edn., Elsevier, 2016.
Malcolm Levitt, Spin Dynamics: basics of nuclear magnetic resonance, 2nd edition, 2008.
James Keeler, Understanding NMR Spectroscopy, 2nd edition, 2010
Harald Günther, NMR Spectroscopy: Basic Principles, Concepts and Applications in Chemistry, 3rd Edition, Wiley, ISBN: 978-3-527-33000-3 (available as ebook)
David W. H. Rankin; Norbert W. Mitzel; Carole A. Morrison, Structural methods in molecular inorganic chemistry, 2013
J. M. Brown, Molecular Spectroscopy (Oxford Chemistry Primer Series), Oxford University Press, 1998.
Organic structures from spectra, L. D. Field, Sternhell, S.; Kalman, J. R. 5th Edn., Wiley, 2013
J. Throck Watson, O. David Sparkman, Introduction to Mass Spectrometry – Instrumentation, Applications and Strategies for Data interpretation, Wiley and Sons, 4th Edition.
Mass Spectrometry Instrumentation Interpretation and Applications Edited by Rolf Ekman, Jerzy Silberring, Ann Westman-Brinkmalm and Agnieszka Kraj. Wiley and Sons 2009.
Mynard C. Hamming , Norman G. Foster, Interpretation of Mass Spectra of Organic Compounds. Academic Press 1972
Infrared and Raman spectra of inorganic and coordination compounds, Kazuo Nakamoto, 6th edition 2007
Peter J. Larkin, Infrared and Raman Spectroscopy, 2nd edition Elsevier.
Infrared and Raman spectroscopy Edited by Bernhard Schrader, 1995.
Norman B. Colthup, Lawrence H. Daly, Stephen E. Wiberley, Introduction to Infrared and Raman spectroscopy, Academic Press 1990.
J. Michael Hollas, Modern Spectroscopy, 4th Edition 2003.
An Introduction to spectroscopic methods Edited by F. Scheinmann 1973
Structural methods in inorganic chemistry, E. Ebsworth; David W. H. Rankin; Stephen Cradock, 1991 (No current electronic access)
D.L. Andrews, Encyclopaedia of Applied Spectroscopy, Wiley, 2009 (No current electronic access)
C. N. Banwell, Elaine M. McCash, Fundamentals of molecular spectroscopy, 1994 (No current electronic access)
|Scheduled activity hours|
|Assessment written exam||2|
|Practical classes & workshops||3|
|Independent study hours|
|Gareth Morris||Unit coordinator|