The computer processing and interpretation of mass spectral information. I—The reduction of raw mass spectra to monoisotopic form

Abstract

Abstract 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.