Nuclear magnetic resonance mass spectral interpretation

Chapter 8 develops the characterization of organic materials at the microscale level by spectroscopic techniques. The chapter starts with a brief discussion of the interpretation of infrared (IR) group fi equendes and is followed by a more detailed treatment of nuclear magnetic resonance (NMR) spectral data, a brief discussion of ultraviolet-visible (UV-vis) spectroscopy, and a brief introduction to the theory, experimental techniques, and applications of mass spectrometry to organic chemistry. A more detailed introduction to the theoretical basis for these spectroscopic techniques is also presented on the accompanying website. 

Intensive applications of pattern recognition methods in chemistry were started with pioneering works about spectral interpretations by Isenhour, Jurs, and Kowalski (1969 - 1971). Numerous papers deal with the automatic prediction of molecular structures from mass spectra, infrared spectra and nuclear magnetic resonance spectra (Chapter 13). Predictive abilities of 80 to 95 % are typical of these applications. 

No attempt will be made here to review and correlate the large number of ultraviolet, infrared, nuclear magnetic resonance, and mass spectra that have been recorded, interpreted, and used in structure determination of pyridinols and pyridones. Articles that contain significant spectral data and/or discussions are noted in the Tables. The role of spectroscopic techniques, ionization constants, and dipole moments in the studies of structure and tautomerism of heterocyclic compounds has been reviewed recently by Albert. Although ionization constants have been used to estimate pyridinol-pyridpne equilibrium constants with some success, caution must be exercised about drawing conclusions from this type of data. ... 

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