Exploratory data analysis applied to the interpretation of mass spectra of pyrrolidin‐1‐yloxy radicals

Gyula Jerkovich, Kurt Varmuza, Wolfgang Werther, Cecília P. Sár, K. Hideg

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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.

Original languageEnglish
Pages (from-to)417-420
Number of pages4
JournalRapid Communications in Mass Spectrometry
Issue number7
Publication statusPublished - 1992


ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry

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