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Fig. 6 | Journal of Cheminformatics

Fig. 6

From: Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph

Fig. 6

2DFP generated from the PSG derived from the highest scoring (incorrect) parent candidate formula, \(\hbox {C}_{10}\hbox {H}_{13}\hbox {N}_{5}\hbox {O}\) (top) and from the correct parent candidate formula, \(\hbox {C}_{8}\hbox {H}_{12}\hbox {N}_{2}\hbox {O}\) (bottom), for Compound 1. The masses in the mass spectrum are coloured either blue or red, signifying the presence or absence of a suitable (fragment) formula annotation for the peak respectively. Each green dot denotes a pair of “explained” masses such that the annotated formula of one is a subformula of another

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Journal of Cheminformatics

ISSN: 1758-2946

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