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Exploratory data analysis applied to the interpretation of mass spectra of pyrrolidin‐1‐yloxy radicals
Author(s) -
Jerkovich Gyula,
Varmuza Kurt,
Werther Wolfgang,
Sár Cecília P.,
Hideg Kálmán
Publication year - 1992
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.1290060703
Subject(s) - chemistry , linear discriminant analysis , mass spectrum , spectral line , interpretation (philosophy) , representation (politics) , pattern recognition (psychology) , data set , exploratory analysis , mass spectrometry , biological system , artificial intelligence , analytical chemistry (journal) , chromatography , computer science , physics , data science , astronomy , politics , political science , law , biology , programming language
Method of multivariate statistical analysis have been applied to the mass spectra of pyrrolidin‐1‐yloxy derivatives. A graphical representation of the results obtained by using fragment‐specific features proides a staightforward method of visualizing mass spectra/structure relationships. The explanatory power of the relatioonships can be assessed by finding linear discriminant components in the space of fragement‐type features. Computer‐generated spectral‐type features, when used as spectral classifiers, show statistilcally comparable performance on the same set of mass spectra.