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Resolution of LC/ 1 H NMR data applied to a three‐component mixture of polyaromatic hydrocarbons
Author(s) -
Shen Hailin,
Airiau Christian Y.,
Brereton Richard G.
Publication year - 2002
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.699
Subject(s) - pyrene , anthracene , chemistry , apodization , resolution (logic) , naphthalene , analytical chemistry (journal) , transformation (genetics) , component (thermodynamics) , fourier transform , proton nmr , biological system , chromatography , mathematics , organic chemistry , computer science , physics , thermodynamics , artificial intelligence , optics , mathematical analysis , biochemistry , biology , gene
A three‐component mixture of naphthalene, anthracene and pyrene with the middle peak embedded was recorded using LC/ 1 H NMR. Two case‐studies, one with tailing peaks and one without, were analysed. A procedure was developed involving apodization, Fourier transformation, phasing and baseline correction of raw data, preprocessing by frequency shift and peak shape correction, variable selection, determination of key variables, eigenvalue plots to determine the number and position of components, and finally resolution using factor analysis. Copyright © 2002 John Wiley & Sons, Ltd.