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Computer‐assisted determination of elemental composition of fragments in mass spectra
Author(s) -
Kumar K.,
Me A. G.,
Sastry P. S.,
Mathur D.
Publication year - 1992
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.1290060911
Subject(s) - chemistry , mass spectrum , ibm , fragment (logic) , pascal (unit) , ion , spectral line , elemental analysis , analytical chemistry (journal) , nanotechnology , chromatography , programming language , organic chemistry , computer science , physics , astronomy , materials science
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.