The Mass Spectral Search System

Abstract

With the mass spectrum of a pure compound in hand, only one additional but major step is required to make a correct identification: the interpretation of the data. Interpretation may be made by applying the theory of mass spectra, and the rules of fragmentation of ions in the gas phase. This process is tedious, and it is difficult to sustain the necessary deductive reasoning process for the long periods of time required to make a large number of identifications. Lack of sufficient knowledge about the details for the fragmentation process further limits the effectiveness of this approach in interpreting some spectra. Instead, the mass spectrometrist may take advantage of the collections of reference mass spectra that have been accumulated in recent years. Empirical methods have been developed for searching a file of reference mass spectra to find a similar or exact match of an experimental mass spectrum.