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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).
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