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A program for generating empirical spectrum classification schemes
Author(s) -
Gray N. A. B.
Publication year - 1975
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210100705
Subject(s) - mass spectrum , classification scheme , hierarchy , computer science , fragment (logic) , set (abstract data type) , resolution (logic) , spectrum (functional analysis) , mass spectrometry , spectral line , data mining , algorithm , artificial intelligence , chemistry , machine learning , chromatography , programming language , physics , quantum mechanics , astronomy , economics , market economy
Programs are described which derive a set of compound classification tests from data specifying a required classification hierarchy and example low resolution mass spectra. The generated tests are expressed in terms of conventional operations such as searching for a molecular ion and checking for fragment ions. These tests can be used in a laboratory computer to give real‐time classification of spectra collected by gas chromatography mass spectrometry.