Computer Programs to Aid in the Determination of Unique Molecular Formulae from Mass Spectral Data

摘要

Two computer programs developed to aid research in the application of mass spectrometric techniques to the determination of elemental composition of unknown samples are described. Annotated listings in FORTRAN are included together with instructions for the preparation of input data decks. A sample data set with the correct computer results is provided to aid the understanding of these instructions. The philosophy behind the computations performed by both programs is briefly discussed. (Author)