IsotopicDistribution {OrgMassSpecR} | R Documentation |
Simulates the isotopic distribution of an organic molecule using the natural abundances of the isotopes.
IsotopicDistribution(formula = list(), charge = 1)
formula |
a list describing the charged elemental formula. The allowed elements are C, H, N, O, S, P, Br, Cl, F, Si. |
charge |
an integer specifying the number of positive or negative charges. |
The elemental formula should include the protons added or subracted due to the charge of the molecule.
A data frame with the following column names.
mz |
the m/z value |
intensity |
the number of counts at each m/z value. The total is 10000. |
percent |
the intensity at each m/z value, expressed as a percent of the maximum intensity. |
Nathan G. Dodder
The relative atomic masses of the isotopes are from the NIST Physical Reference Data Website http://physics.nist.gov/PhysRefData/Compositions/. The molar mass of a proton (H+) is from the NIST CODATA Website http://physics.nist.gov/cuu/Constants/index.html.
IsotopicDistributionN
, IsotopicDistributionHDX
, sample
x <- IsotopicDistribution(formula = list(C = 9, H = 4, Br = 5, Cl = 1, N = 2)) library(lattice) xyplot(percent ~ mz, data = x, type = "h", xlab = "m/z", ylab = "intensity (%)", main = "Isotopic Distribution, C9H4Br5ClN2")