OrgMassSpecR (version 0.3-5)

IsotopicDistribution: Isotopic Distribution of an Organic Molecule.

Description

Simulates the isotopic distribution of an organic molecule using the natural abundances of the isotopes.

Usage

IsotopicDistribution(formula = list(), charge = 1)

Arguments

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.

Value

• 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.

Details

The elemental formula should include the protons added or subracted due to the charge of the molecule.

References

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.

See Also

IsotopicDistributionN, IsotopicDistributionHDX, sample

Examples

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")