The Use of Digital Computers for NMR Calculations
This paper is directed to the person unfamiliar with the details involved in using a digital computer to calculate NMR spectra. Three related topics are discussed: (1) The calculation of NMR line positions and intensities from chemical-shift and coupling-constant data, and the inverse problem of obtaining NMR parameters from line positions; (2) the calculation of peak profiles and exchange rates for nuclei exchanging between two magnetically-different sites; and (3) the adaptation of computer programs to computers other than those for which they were originally written. The manipulation of data required to use the computer programs is considered, rather than the theoretical and mathematical spects of the problem.
KeywordsDigital Computer Line Position Line Assignment Computer Card Typical Input Data
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- 1.J. A. Pople, W. G. Schneider, and H. J. Bernstein, High-Resolution Nuclear Magnetic Resonance, McGraw-Hill Book Co., New York (1959).Google Scholar
- 2.K. B. Wiberg and B. J. Nist, The Interpretation of NMR Spectra, W. A. Benjamin, New York (1962).Google Scholar
- 3.J. D. Roberts, An Introduction to the Analysis of Spin-Spin Splitting in High-Resolution Nuclear Magnetic Resonance Spectra, W. A. Benjamin, New York (1961).Google Scholar
- 4.Joseph B. Lambert, private communication, Northwestern University, Evanston, Illinois.Google Scholar