Determination of fractional concentrations and exact component spectra by factor analysis of pyrolysis mass spectra of mixtures |
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| Affiliation: | 1. Goethe University, Theodor-W.-Adorno-Platz 3, 60629 Frankfurt/Main, Germany;2. IT University of Copenhagen, Rued Langgaards Vej 7, 2300 Copenhagen S, Denmark;1. Institute for Instrumental Analytics and Bioanalysis, Mannheim University of Applied Sciences, Paul–Wittsack-Straße 10, 68163 Mannheim, Germany;2. Hamburg School of Food Science, University of Hamburg, Grindelallee 117, 20146 Hamburg, Germany;3. Department of Food Chemistry and Analysis, Institute of Food, Technology and Food Chemistry, Technische Universität Berlin, TIB 4/3-1, Gustav-Meyer-Allee 25, 13355 Berlin, Germany;1. Pacific Northwest National Laboratory, Richland, WA, 99354, United States;2. Department of Mechanical Engineering, Texas A&M University, College Station, TX, 77843, United States;3. National Center for Electron Beam Research, Texas A&M University, College Station, TX, 77843, United States;4. Steri-Tek, Fremont, CA, 94538, United States;5. Global Sterility Assurance, Becton, Dickinson and Company, Research Triangle Park, NC, 27709, United States;1. Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT 84602, USA;2. Department of Physics, Illinois Institute of Technology, Chicago, IL 60616, USA;3. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99354, USA;4. Department of Statistics, Brigham Young University, Provo, UT 84602, USA;5. Eigenvector Research, Inc., PO Box B, Manson, WA 98831, USA |
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| Abstract: | Windig, W., McClennen, W.H. and Meuzelaar, H.L.C., 1987. Determination of fractional concentrations and exact component spectra by factor analysis of pyrolysis mass spectra of mixtures. Chemometrics and Intelligent Laboratory Systems, 1: 151–165.Factor analysis of the “correlation around the origin” matrix as applied to (pyrolysis—) mass spectrometry data is described. This approach makes it possible to calculate the spectra of pure components from a data set of mixtures in which these pure components are not present. Further, the fractional concentrations of the components in the mixtures can be calculated. Examples are given of results obtained on data sets consisting of (pyrolysis) mass spectra from biopolymers, jet fuels and technical polymers. |
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