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The computer processing and interpretation of mass spectral information. I—The reduction of raw mass spectra to monoisotopic form
Author(s) -
Sukharev Yu. N.,
Nekrasov Yu. S.
Publication year - 1976
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.1210111204
Subject(s) - monoisotopic mass , mass spectrum , spectral line , analytical chemistry (journal) , computer program , reduction (mathematics) , troubleshooting , interpretation (philosophy) , mass spectrometry , chemistry , computer science , physics , mathematics , chromatography , geometry , astronomy , programming language , operating system
An algorithm of the AELITA program (Atomic‐Element Identification) is described which enables both low and high resulution mass spectra to be processed to give the elemental composition and ion abundances of the mass spectra in monoisotopic form. The program has no limitations in respect of the elemental composition and spectrum complexity. The criterion for the choice of the most probable solution is based either on the accuracy of measurement of the peak abundances and/or the masses. The program is written in ALGOL, run on a BESM‐6 computer, and occupies about 19K core memory.