Computer-aided identification of compounds by comparison of mass spectra

A new identity-orientated search procedure for mass spectral libraries (IDS) was developed by extending the similarity search system SISCOM. The aim of IDS is an exact identification of pure compounds and mixtures on the basis of their mass spectra. The concepts and methods applied, e.g., filtering, feature selection and optimization with pattern recognition, are described. Chracteristics of IDS are summarized and demonstrated for several examples.