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MASSFORM: A computer program for the assignment of elemental compositions to high resolution mass spectral data
Author(s) -
Robertson Alan L.,
Hamming Mynard C.
Publication year - 1977
Publication title -
biomedical mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0306-042X
DOI - 10.1002/bms.1200040403
Subject(s) - computer program , set (abstract data type) , resolution (logic) , computer science , mechanism (biology) , empirical research , data set , algorithm , mathematics , statistics , artificial intelligence , programming language , physics , quantum mechanics
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.