SpecHelpers (version 0.2.7)

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.

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.

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.

Examples

# NOT RUN {
ms <- qMS(f = "C5H8BrCl", xlim = c(150, 200), main = "Parent Ion of C5H8BrCl")

# }