Calculation of ion composition in organic high‐resolution mass spectrometry

The theory of a method for the calculation of organic ion compositions is described. It is based on concepts of homologous groups and homologous increments of ‘mass defect.’ Unlike the common algorithms usually used for this purpose, the proposed method excludes the analysis and outcome of chemically unreal combinations of atoms. Reduction of the number of alternative compositions is discussed. The possibility of a single (non-alternative) solution is considered in the case of additional information on the presence of functional groups containing nitrogen and/or oxygen and also aromatic fragments easily identified by their infrared spectra. The efficiency of the method is demonstrated with the help of new software for DEC- and IBM-compatible computers.