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Towards the automatic analysis of 1H NMR spectra: Part 2. Accurate integrals and stoichiometry

A method was developed for the extraction of accurate NMR integrals, even where partially convoluted with other solute or solvent resonances, and then automatically allocating these to multiplets. The method yields an overall error of 7%, an assessment which includes a statistical distribution of overlapping and touching multiplets. A method was also developed to convert these multiplet integrals automatically from arbitrary units into protons, the overall error remaining at 7%. Copyright © 2001 John Wiley & Sons, Ltd.