Record Display for the EPA National Library Catalog


Main Title Interpretation of Low-Resolution Mass Spectra by Classification with Neighbor Spectra from a Library. Determination of Substance Classes and Chemical Structures: (Interpretation Niedrig Aufgeloester Massenspektren durch Klassifikation mit Hilfe der Nachbarspektren aus Einer Bibliothek. Ermittling von Substanzklassen und Chemischen Strukturen).
Author Varmuza., K. ;
CORP Author Environmental Protection Agency, Research Triangle Park, N.C. Translation Services Section.
Year Published 1974
Report Number EPA-TR-491-74;
Stock Number PB-237 806-T
Additional Subjects Mass spectra ; Spectrum analysis ; West Germany ; Organic compounds ; Chemical analysis ; Pattern recognition ; Molecular structure ; Translations ;
Library Call Number Additional Info Location Last
NTIS  PB-237 806-T Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 17p
The Euclidean distance between mass spectra in an n-dimensional hyperspace is a good measure of chemical-structural similarity of low molecular organic substances. The KNN-method (K-nearest neighbor), well-known in pattern recognition, was used to find neighbor-spectra from a library which are close to the mass spectrum of an unknown substance. These neighbors are very suitable to determine some classes of molecular structures of the unknown substance, which need not be a member of the library. On an average the first neighbor has the highest classifying capability.