Computer-assisted Determination of Elemental Composition of Fragments in Mass Spectra

This paper presents details of an expert system that infers elemental composition of fragment peaks in a mass spectrum and suggests possible chemical formulae for the molecular ion even when it does not itself appear in the spectrum. The system relies on a knowledge of the natural isotopic abundances of the elements, and exploits the fact that fragments are siblings, with the molecular ion as their parent. The program has been written in PASCAL and runs on any IBM PC-AT compatible machine