The computer processing and interpretation of mass spectral information. II—computation of the degree of isotope labelling in organic compounds

Abstract

Abstract The program ISOMETA which processes the low resulution mass spectra and determines the degree of labelling in the molecular and fragment ions is described. The degree of labelling for any stable isotope (D, 13C, 15N, 18O, etc.) in compounds of known molecular formulae can be estimated. The compound may contain any number of elements and atoms of each element. The mass spectra are processed in terms of peak groups of the molecular and fragment ions which have been identified as having one composition. The program is written in ALGOL, runs on a BESM‐6 computer and requires 6.5K core memory.