Abstract
A graphics-based user-friendly data system called MASSPEC was developed to aid in the analysis of a mass spectrum when a proposed structure is provided. The proposed chemical structure is drawn and combinatorial algorithms correlate the masses of the substructures with the masses of the fragment ions observed in the mass spectrum. These substructures are subsequently drawn on the terminal screen. The commands and algorithms for operating MASSPEC are described. The MASSPEC data system can be used to interpret either nominal or exact mass data generated from relatively large molecules in any ionization mode. Illustrations utilizing MASSPEC include the interpretation of mass spectra generated on tandem mass spectrometers in the thermospray and fast atom bombardment (FAB) modes and the analysis of a FAB mass spectrum of a digested polypeptide to reveal post-translational modifications.
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