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Figure 5 | BMC Bioinformatics

Figure 5

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

Figure 5

Mass dependence of calculated, chemically possible formulas derived from 1,200 randomly selected DNP molecules, imposed with simulated 3 ppm mass accuracy ± 5% isotope ratio measurement errors. Red graph: number of calculated formulas with common molecular generators. Green graph: number of formulas constrained by the seven rules. Outliers around 600 Dalton were found to be halogen containing compounds.

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BMC Bioinformatics

ISSN: 1471-2105

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