Electron Ionization Mass Spectra Visualization
Display electron ionization mass spectra of multiple components for visualization purposes.
This tool is useful for getting a sense of where peaks will occur in a mass spectrometer with electron ionization. Note that when multiple data is plotted together, no attempt is made to
reflect the relative ionization of different species, thus this tool is only good for getting a sense of where different species may appear, but should not be used to determine relative intensities.
Within the main menu is the option to:
1: Select Files to Plot
2: Remove one or more selections
3: Plot All Files in Library
4: Plot Selected Files
7: Compile Library
The first time the program is run if no Library file is present one will be created out of the *.csv files present. please note that any *.csv file in the directory will be read in and thus only have files in the directory for this program. To change the upper range of the x-axis use the settings option
MS data is compiled from *.csv files where the title of the file is the name of the component and the first column contains intensity data (where row 1 corresponds to the intensity for a mass/charge (m/z) of 1, row 2 corresponds to m/z of 2, etc...) Be sure that the first column is filled with zeros in between values of relative intensity. Data is scaled so that the maximum relative abundance is 1000
For additional spectral data NIST is a great source
Significant Variables for your modification of the code
Name cell Contains the names of all the items in library
Y Array containing all of the library data with each row a component
se Lists the index of items selected for plotting
x array of x values for plotting 1,2,3...
Written by Steven Edmund, University of Michigan 2010, feel free to modify and have fun! If anyone ends up linking this up with an automatic MS deconvolution algorithm drop me an email.