Isotopic Pattern Calculator

Visualisation using Gnuplot

Screenshot using Gnuplot IPC can display the calculated peaks using Gnuplot. Gnuplot comes with most major linux distributions such as SuSE or Debian. Gnuplot is invoked using the -g switch (see Usage). Gnuplot must be in your search path.

When invoking Gnuplot two files are created: <name> and <name>.gnu. The first fiel contains the displayed data, the second file the settings. This settings will show all data in an overview. If you want to zoom into the data you will need to call gnuplot yourself. You can now use the the <name> file to display the data as wanted.

The Screenshot shows the pattern of Insulin chain A. The sum formula for this protein is: C99H155N25O35S4. When using the fastcalc option it is possible to calculate the isotopic pattern in less then one second which contains all peaks with at least 1% intensity.