Premium
Calculation of ion composition in organic high‐resolution mass spectrometry
Author(s) -
Ioffe B. V.,
Vitenberg D. A.,
Zenkevich I. G.
Publication year - 1993
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210280814
Subject(s) - mass spectrum , mass spectrometry , ibm , chemistry , composition (language) , homologous series , reduction (mathematics) , ion , analytical chemistry (journal) , combinatorial chemistry , computer science , materials science , chromatography , organic chemistry , nanotechnology , mathematics , linguistics , philosophy , geometry
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.