From Spin Hamiltonian to Spectra

Tutorial by Stanislav Sykora (Extra Byte, Italy)

Held prior to the
35th FGMR Discussion Meeting and Joint Conference of the German, Italian and Slovenian Magnetic Resonance Societies,
September 9-12, 2013, Chiemsee (Germany).

DOWNLOAD tutorial slides: PDF (2197 kB) Other Stan's Talks and Posters | Stan's Library | Stan's HUB

Please, cite this online document as:
Sykora S., From Spin Hamiltonian to Spectra,
   Tutorial at 35th FGMR Discussion Meeting, Chiemsee, Germany, September 9-12, 2013, DOI: 10.3247/SL4Nmr13.005.


This tutorial targets primarily new NMR spectroscopists who wish to know more about spin Hamiltonian and spin systems, the origin and rules of strong coupling phenomena, and about how spectra can be simulated and fitted. Though rigorous quantum approach will be used, it will be done in an unobtrusive way, and prior knowledge of the quantum-mechanical apparatus will not be required. On the other hand, the tutorial is not going to 'avoid' mathematics; on the contrary, it is intended to provide a mathematical basis sufficient to enable the participants to write their own ad-hoc code for spectra simulation, understanding of basic spectral features, and easy formulas for moderate second order effects.

This document is part of the Know Thy Spins series.

An apology

This tutorial has suffered immensely from my inexperience with these things. Its syllabus was excessively rich and I did not manage to alleviate the time-limit problem (just 1 hour!) by pre-prepared material. Quite an experience, and one never to be repeated. Sorry.

However, I think that the tutorial was appreciated anyway, since most participants were organic chemists and especially biochemists and did not really wish to go into the math details, but appreciated the historic notes. I hope that the participants also gained a qualitative feeling for the amazing fact that in many situations the spin states of a system can be completely isolated (factorized) from its other degrees of freedom.

In any case, the slides still look quite good to me (which is unusual) and represent a valid base for a future online expansion. That, at least, is my plan: to use the general framework of the second and third parts of the tutorial for an online expansion, the goal of which should be a full course on NMR spectra simulation, as a part the KTS (Know Thy Spins) initiative.

Some References

  • Levitt M.H.,
    Spin Dynamics: Basics of Nuclear Magnetic Resonance,
    2nd Edition, Wiley 2008. ISBN: 978-0470511176. more >>
  • Keeler J., Understanding NMR Spectroscopy,
    John Wiley & Sons 2005. more >>
  • Corio P.L., Structure of High Resolution NMR Spectra,
    Academic Press, London 1966.
  • Bible R.H., Interpretation of NMR Spectra,
    Plenum Press, New York 1965. more >>
  • Wiberg K.B., Nist B.J., The Interpretation of NMR Spectra,
    W.A.Benjamin, New York 1962. more >>
  • Roberts J.D., An Introduction to the Analysis of Spin-Spin Splitting in High Resolution NMR Spectra,
    W.A.Benjamin Inc., New York 1961. Available online.
  • Pople J.A., Schneider W.G., Bernstein H.J., High-resolution Nuclear Magnetic Resonance,
    McGraw-Hill, New York 1959. more >>
  • Anderson W., McConnell H.M., Analysis of High-Resolution NMR Spectra,
    J.Chem.Phys. 26, 1496 (1957). DOI: 10.1063/1.1743568. This is where it started.


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