A New Program for the Calculation of Mass Spectrum Isotope Peaks A number of computer programs far the prediction of parent peak regions in mass spectroscopy have been reported.' Most of these have been semiquantitative in nature, or limited only to certain elements, or difficult for routine student use. However.. the mesent woeram. written in Fortran V,. ouantitativelv calculates the theoretical values for the relative . . intensities of the mass spectrum peaks for compounds containing any of the first 92 elements in an average run-time of less than 6 sec/compound. The user inputs data for the cornpound or fragment simply by listing the atomic number of the elements involved along with the appropriate subscripts from the formula. Isotopic abundance data far all the 92 elements is a part of the program and therefore not a concern of the user. The print-out includes both a tabulation of peak intensities with an estimation of total error and a "stiek-plot" representation of the spectrum. This program has been especially useful in our research for the simulation of parent peak regions of organotin and organogermanium compaunds for the unequivocal determination of their molecular formulas. A copy of the program will be sent to all interested readers upon request. Acknowledgment is made to the donors of the Petroleum Research Fund, administered by the American Chemical Society for support of this work. 1 For example see: Margrave, J. L., and Polansky, R. B., J. CHEM. EDUC. 39,335 (1962) and Dombek, B. D., Lowther, J., and Carberry, E., J. CHEM. EDUC., 48,729, (1971). Bruce Mattson Edward Carherry Southwest Minnesota State College Marshall, Minnesota 56258
Volume 50, Number 7, July 1973
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