Isolation of component spectra in the analysis of mixtures by mass spectrometry and 13C nuclear magnetic resonance spectroscopy. The utility of abstract factor analysis

R. Angus Hearmon, James Scrivens, Keith R. Jennings, Martin J. Farncombe

    Research output: Contribution to journalArticle

    11 Citations (Scopus)

    Abstract

    In order to assess if factor analysis has practical utility in our laboratories factor analysis techniques have been used to calculate the number of factors, pure spectra and concentrations from mass spectra and 13C nuclear magnetic resonance spectra of a series of chemical mixtures. A number of empirical methods for evaluating the number of factors in a data set are available and these are described and compared using simulated and experimentally obtained spectroscopic data. A computer program has been written in Basic to perform the calculations using a CBM PET 4032 microcomputer.

    Original languageEnglish
    Pages (from-to)167-176
    Number of pages10
    JournalChemometrics and Intelligent Laboratory Systems
    Volume1
    Issue number2
    DOIs
    Publication statusPublished - 1 Jan 1987

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