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Towards the automatic analysis of 1 H NMR spectra: Part 2. Accurate integrals and stoichiometry
Author(s) -
Griffiths Lee
Publication year - 2001
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.822
Subject(s) - multiplet , chemistry , stoichiometry , nmr spectra database , spectral line , analytical chemistry (journal) , statistical physics , nuclear magnetic resonance , chromatography , physics , quantum mechanics
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.