Evaluation of mass spectra from organic compounds assumed to be present in cometary grains. Exploratory data analysis

From about 60 organic compounds, mass spectra have been measured by 252Cf ionization mass spectrometry (PDMS). The substances and the data are relevant for future experiments near a comet by the space research project COSIMA (a time‐of‐flight mass spectrometer for secondary ions) on board of the ESA...

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Bibliographic Details
Published in:Journal of chemometrics 2002-02, Vol.16 (2), p.99-110
Main Authors: Werther, W., Demuth, W., Krueger, F. R., Kissel, J., Schmid, E. R., Varmuza, K.
Format: Article
Language:English
Subjects:
Astronomy
Comets
Earth, ocean, space
Exact sciences and technology
Interplanetary space
PLS mapping
ROSETTA
Solar system
space research
spectrum-structure relationships
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Summary:From about 60 organic compounds, mass spectra have been measured by 252Cf ionization mass spectrometry (PDMS). The substances and the data are relevant for future experiments near a comet by the space research project COSIMA (a time‐of‐flight mass spectrometer for secondary ions) on board of the ESA mission ROSETTA. The spectra have been transformed into a set of appropriate spectral features (x‐variables); the corresponding chemical structures have been characterized by binary substructure descriptors (y‐variables). PLS‐2 mappings exhibit good correlations between the x‐ and the y‐components. PLS spectrum–substructure mappings supported the detection of structural classes that are well reflected by spectral data. PCA with spectral data was less efficient for this purpose. The found structural classes are candidates for the development of spectral classifiers for the COSIMA project. Interpretation of the loading plots indicated spectral properties which are characteristic for substance classes. Copyright © 2002 John Wiley & Sons, Ltd.
ISSN:0886-9383
1099-128X
DOI:10.1002/cem.694