The computer processing and interpretation of mass spectral information. VI—computing the isotopic spectrum of assumed composition

Abstract

Abstract An interactive program for the computation of an isotopic spectrum of assumed composition whose empirical formula can be represented either as a set of chemical elements or in terms of structural fragments (super‐elements) is described. The core of the program is a table of all isotopes of 82 elements of the periodic table and super‐elements whose list is decided on by the user. The exact mass of isotopic peaks is determined by the program either from the position of the maximum value of the peak abundance or from the position of its centroid. The spectrum printout may be in one of several formats. The interaction with the program is very useful for operators of mass spectrometers in enabling them to estimate and verify assumptions about the elemental composition of spectrum peak groups.