Isotopic Pattern Calculator
What is IPC?
IPC is a program that calculates the isotopic distribution of a given chemical formula. It gives the rel. intensities and the propability of the masses belonging to a molecule ion, fragment or whatever is represented by the given chemical formula. Furthernmore it can use GNUPlot to visualize the result. Only masses with a rel. Intensity bigger then 0.009% are shown. Additionaly ipc prints the overall number of peaks and the needed computation time.
The program uses an algorithm which computes the exact isotopic distribution. This leads to a large number of peaks which have very low rel. abundances. Even for a small molecule as Acetylsalicylic acid ( C9H8O4, Mr=180.15) there are 1350 peaks but only nine of them have a rel. abundance higher then 0.01%.
Average Isotope Mass Calculator
The ISOTOPIC PATTERN CALCULATOR is a small linux tool for mass spectrometry. It calculates the isotope distribution for any given chemical formula or peptide sequence. To create the resulting graphs, you can use gnuplot. Mass Spectrum isotope pattern calculator Using this form you can calculate the mass spectrum isotope pattern for a compound or complex. Simply type the formula in the box below, enter the charge on the parent ion (usually 1) then press return. Notes on entering formulae. Challenge 12: Comparison of the measured isotope pattern from challenge 12 (black), the calculated isotope pattern of the correct compound Baicalein C 15 H 10 O 5 (green), and the calculated isotope pattern of the best matching molecular formula C 7 H 14 N 2 O 7 S (red). The mass of the monoisotopic peak of the measurement almost.