NUMERICAL-ANALYSIS OF CHROMATOGRAPHIC-SPECTROMETRIC DATA - PURITY OF PARTIALLY RESOLVED PEAKS AND PATTERN SEPARATION OF THE PURE COMPONENT SPECTRA

Factor analysis and other matrix manipulation techniques are applied to some data arrays obtained by successive scanning in two chromatographic-spectrometric systems: high-performance liquid chromatography-ultraviolet (HPLC-UV) and gas chromatography-mass spectrometry (GC-MS), the former containing both real and simulated data and the latter simulated data only. In all multi-component cases considered, the substances are assigned identical retention behaviour, or have very nearly the same experimental retention times. In the HPLC system, the method is a generalization of the absorbance-ratio technique for the determination of peak purity where no choice of suitable wavelengths need be made. Factor analysis reveals the number of hidden components and, in a three-component GC-MS example, a computer programme (UNRAVL) is employed to extract the pure component mass spectra. © 1979.