In environmental analytical chemistry chemometric tools are used in quantitative rather than in qualitative analysis. In this paper chemometric concepts and methods for the identification and structure elucidation of organic compounds are discussed. Attention is focussed on the application of computer-aided library search and artificial intelligence to the interpretation of spectrometric and chromatographic data, whether or not combined. Library search systems for mass spectra as well as for combined ultraviolet spectra and HPLC retention data were developed based on mathematical statistical models of the reproducibility of the data involved. A pilot version of an expert system for structure analysis of organic molecules was developed based on combined infrared and mass spectral data, using artificial intelligence and information theory. Here too, the significance of results is indicated by numerical (relative) probabilities. General concepts and results are presented.
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- Chemometrics in Environmental Analytical Chemistry
H. A. Van ’T Klooster
- Springer Netherlands
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