Abstract
Tenhosaari, A., 1990. Microcomputer program for determining elemental compositions of unknown organic compounds from low-resolution electron impact mass spectra. Chemometrics and Intelligent Laboratory Systems, 8: 167-171. A new microcomputer program has been developed for the determination of elemental compositions (gross formulae) of unknown organic compounds from low-resolution electron impact mass spectra. The program generates all possible formulae within given limits, and tests how well they correspond to the observed spectrum by simultaneously matching isotope patterns of all ions in the spectrum to the theoretically calculated isotope patterns. The program offers an alternative method to accurate mass determination with high-resolution mass spectroscopy, when elemental compositions of unknown compounds are to be determined.
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