Computer Generated Tables of Possible Mass Spectral Fragments for Any Combination of Six Isotopes We have written a Fortran IV program capable of calculating all possible m / e values for up to six specifiable isotope masses. In order to limit nonsensical output, minimum and maximum ratios between any two isotopes can be specified. The range of m l e values calculated is also specifiable. Output consists of a table of m l e values to four decimal places in increasing magnitude containing all possible isotopic combinations within the user imposed restrictions. For a full six-isotope problem, the processing time on our Burroughs 3500 is rather long (up to an hour), but is considerably shorter on larger machines such as the UNIVAC 1108. Far purely organic work tables containing possible fragments from C, H, 0 and N containing compounds have been published1 and have proven a valuable aid in the interpretation of organic mass spectra. This program allows one to prepare such a table far any elemental composition. Copies of the program listing are available from the authors. 'Beynon, J. H., and Williams, A. E., ''Mass and Abundance Tables for Use in Mass Spectrometry," Elsevier, Amsterdam, 1963. Correspondence should be directed to A. L. Rheinpold. Donald Maurer Julius A. Archibald, Jr. Arnold L. RheingoldZ State University of New York Plattshurgh, New York 12901
Volume 5 1 , Number 7. July 1974
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