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

Kumar, K and Menon, AG and Sastry, PS (1992) Computer-assisted Determination of Elemental Composition of Fragments in Mass Spectra. In: Rapid Communications in Mass Spectrometry, 6 (9). pp. 585-591.

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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.

Item Type: Journal Article
Publication: Rapid Communications in Mass Spectrometry
Publisher: John Wiley & Sons, Ltd.
Additional Information: Copyright of this article belongs to John Wiley & Sons, Ltd. Professor D. Mathur (Tata Institute of Fundamental Research, Bombay, India) is the sponspor referee of this article.
Keywords: elemental composition;mass spectra;PASCAL
Department/Centre: Division of Physical & Mathematical Sciences > Instrumentation Appiled Physics
Division of Electrical Sciences > Electrical Engineering
Date Deposited: 10 Dec 2007
Last Modified: 19 Sep 2010 04:42
URI: http://eprints.iisc.ac.in/id/eprint/12762

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