Comparison of stable isotope labeling to relative isotopic peak intensity as a means of aiding unique formula determination. Panels (A) & (C) show the fraction of tests where the specification of the chemical formulae using the C and N count was improved in comparison to using only relative isotopic peak intensity. Panels (B) & (D) show the mass distribution of tests where each method performed better or worse. Brute force was used in panels (A) and (B). HR2 was used in panels (C) and (D). These plots show that for larger compounds the C and N atom count provides information not obtainable from relative isotopic peak intensity.
Bowen et al. BMC Genomics 2011 12(Suppl 1):S6 doi:10.1186/1471-2164-12-S1-S6