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Figure 6 | BMC Bioinformatics

Figure 6

From: Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

Figure 6

Effect of ranking the output formulas of the 2,400 randomly selected DrugBank molecules, imposed with simulated ± 3 ppm mass accuracy ± 5% isotope ratio measurement errors. Mass dependence is shown for no database query (red graph, correct formula found in the top three hits), PubChem database query (blue graph, correct formula ranked top) or querying the DrugBank database (green graph, correct formula ranked top).

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BMC Bioinformatics

ISSN: 1471-2105

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