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.
Kind and Fiehn BMC Bioinformatics 2007 8:105 doi:10.1186/1471-2105-8-105