Abstract: In order to use the mass spectrometrical analysis at the same time to determine the structure and/or families and/or the chemical properties of a substance, free of subjective evaluation, in the shortest amount of time, in an automatable fashion and with high accuracy, without requiring identical fragmentation patterns and/or defined comparison or identification rules, according to the invention a fragmentation graph is formed from one or more mass spectrometrical fragmentation spectra of the substance, the data of the graph being compared to reference data preferably stored in an electronic database. The invention is used in particular in biological, pharmaceutical and chemical applications for determining the structure and/or the family and/or the chemical properties of unknown substances.

Abstract: In order to use the mass spectrometrical analysis at the same time to determine the structure and/or families and/or the chemical properties of a substance, free of subjective evaluation, in the shortest amount of time, in an automatable fashion and with high accuracy, without requiring identical fragmentation patterns and/or defined comparison or identification rules, according to the invention a fragmentation graph is formed from one or more mass spectrometrical fragmentation spectra of to the substance, the data of the graph being compared to reference data preferably stored in an electronic database. The invention is used in particular in biological, pharmaceutical and chemical applications for determining the structure and/or the family and/or the chemical properties of unknown substances.