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294. IPPKS: The Prediction of Mass Spectrum Isotope Peaks
by B. D. Dombek, J. Lowther and E. Carberry, Southwest Minnesota State College, Marshall, Minnesota 56258 The computer program IPPKS, written in FORTRAN IV for the IBM 1130, is useful for predicting the isotope parent peaks and isotope peaks of fragments composed of the elements silicon, germanium, carbon, hydrogen, oxygen, nitrogen, sulfur, and any elements of mainly one isotope. The main structure of the parent peak or fragment peak pattern is calculated by a combinatorial calculation based on the isotopes of silicon, germanium and carbon. Corrections are then made for the small contributions of the higher isotopes of hydrogen, oxygen, nitrogen, and sulfur. Therefore, it is essential that the compound or fragment contain carbon, silicon or germanium. Thus in the case of a simple organic compound, the main part of the calculation sets up the basic peak pattern from the carbon atoms alone, and then makes corrections for any N, H, O, or S atoms which may be present. Routines for other elements may be easily added to the program or substituted for those present. This would involve setting up a sequence similar to those presently included for silicon, germanium and carbon; appropriate changes would also be needed in other parts of the program where the results of these sections are used. FORTRAN IV Lines of Code: 365 Recommended Citation: B. D. Dombek et al., QCPE 11, 294 (1976). |