Automatic Classification of Mass Spectra by a Laboratory Computer System

N. A.B. Gray Organic Geochemistry Unit, School of Chemistry, University of Bristol, Bristol, BS8 ITS, England; Kings College Research Centre, Kings College, Cambridge

J. A. Zoro Organic Geochemistry Unit, School of Chemistry, University of Bristol, Bristol, BS8 ITS, England; Home Office Forensic Science Laboratory, Gooch Street North, Birmingham, 85 6QQ

T. O. Gr⊘nneberg Organic Geochemistry Unit, School of Chemistry, University of Bristol, Bristol, BS8 ITS, England; Agricultural College of Norway, Isotope Laboratory, Norway, 1432, As NLH

S. J. Gaskell Organic Geochemistry Unit, School of Chemistry, University of Bristol, Bristol, BS8 ITS, England; Department of Chemistry, University of Glasgow, Glasgow

J. N. Cardoso Organic Geochemistry Unit, School of Chemistry, University of Bristol, Bristol, BS8 ITS, England

G. Eglinton Organic Geochemistry Unit, School of Chemistry, University of Bristol, Bristol, BS8 ITS, England

Abstract

A computer method for the classification of mass spectra from routine gc-ms operation is described. The system is designed to incorporate the expertise of chemists but does not require the chemist to possess any knowledge of computer science. The method is illustrated by the analysis of a sedimentary sterol mixture and of an extract from saponified sewage sludge.

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Automatic Classification of Mass Spectra by a Laboratory Computer System

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Automatic Classification of Mass Spectra by a Laboratory Computer System

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