MASSFORM: a computer program for the assignment of elemental compositions to high resolution mass spectral data.
This paper describes a computer program which calculates all possible empirical formulas for each accurately measured mass in a high resolution mass spectrum. The program, MASSFORM, incorporates a novel mechanism for classifying the empirical formulas generated according to their empirical formula. This mechanism makes it possible to use a set of general empirical formulas to aid in the analysis of complex mixtures in much less time than most other such programs. The program is being used as an important aid to environmental studies.
D055598:Chemical Phenomena; D002621:Chemistry; D003201:Computers; D013058:Mass Spectrometry