Description Usage Arguments Details Value Author(s) Examples
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.
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f |
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. |
The function currently accepts formulas containing C, H, N, O, Br and Cl in any quantities.
Draws a plot. Returns a data frame giving the peak masses and relative intensites.
Bryan A. Hanson, DePauw University. hanson@depauw.edu
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