COMPUTER PROGRAMS FOR THE INTERPRETATION OF LOW RESOLUTION MASS SPECTRA: PROGRAM FOR CALCULATION OF MOLECULAR ISOTOPIC DISTRIBUTION AND PROGRAM FOR ASSIGNMENT OF MOLECULAR FORMULAS

摘要

Two FORTRAN computer programs for the interpretation of low resolution mass spectra have been prepared and tested. One is for the calculation of the molecular isotopic distribution of any species from stored elemental distributions. The program requires only the input of the molecular formula and has been designed for compatability with any computer system. The other program is for the determination of all possible combinations of atoms (and radicals) which may form an ion having a particular integer mass. It also uses a simplified input scheme and has been designed for compatability with any system.