qMS: Draw a Simple Mass Spectrum Showing the Parent Ion
Description
Given a molecular formula, this function computes the mass of the parent
ion, including any M + n peaks due to Br or Cl, and plots it. Intended to
draw the parent ion region for small organic molecules, especially those
with Br or Cl.
A character string giving the molecular formula of the molecule of
interest. Order of elements does not matter. Elements should be given
as their atomic symbols, e.g. "Br" not "br".
xlab
A character string giving the x axis label.
ylab
A character string giving the y axis label.
main
A character string giving the title of the plot.
...
Additional arguments to be passed downstream.
Value
Draws a plot. Returns a data frame giving the peak masses and
relative intensites.
Details
The function currently accepts formulas containing C, H, N, O, Br and Cl in
any quantities.