Record Display for the EPA National Library CatalogRECORD NUMBER: 28 OF 38
|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.|
|Stock Number||PB-237 806-T|
|Additional Subjects||Mass spectra ; Spectrum analysis ; West Germany ; Organic compounds ; Chemical analysis ; Pattern recognition ; Molecular structure ; Translations ;|
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.