IsotopicDistribution {OrgMassSpecR}R Documentation

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.

Details

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

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.

Author(s)

Nathan G. Dodder

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")

[Package OrgMassSpecR version 0.1-9 Index]