The computer processing and interpretation of mass spectral information. V—generation of a table of isotopic spectra of structural fragments

Abstract

AbstractA package of dialogue programs intended for generation of isotopic spectra from specified elemental compositions containing any number of elements is described. Structural fragments (super‐elements), once in the table, acquire the status of a separate chemical element. All operations with super‐elements are analogous to those with polyisotopic elements of the periodic table. The user can modify the table at his discretion to suit his purpose. The table increases the flexibility of interactive data processing programs and thus the dialogue is made to approach the natural chemist's language. The programs written in FORTRAN IV are intended for a minicomputer with a core memory of about 24 K words.