| qMS {SpecHelpers} | R Documentation |
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.
Usage
qMS(f = NULL, xlab = "m/z", ylab = "intensity", main = "Mass Spectrum",
...)
Arguments
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. |
Details
The function currently accepts formulas containing C, H, N, O, Br and Cl in any quantities.
Value
Draws a plot. Returns a data frame giving the peak masses and relative intensites.
Author(s)
Bryan A. Hanson, DePauw University. hanson@depauw.edu
Examples
ms <- qMS(f = "C5H8BrCl", xlim = c(150, 200), main = "Parent Ion of C5H8BrCl")