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Computer‐aided interpretation of mass spectra . Increased information from neutral loss data
Author(s) -
Dayringer Henry E.,
McLafferty F. W.,
Venkataraghavan Rengachari
Publication year - 1976
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210110816
Subject(s) - series (stratigraphy) , mass spectrum , class (philosophy) , interpretation (philosophy) , computer science , spectral line , ion , algorithm , chemistry , physics , artificial intelligence , biology , paleontology , organic chemistry , programming language , astronomy
The performance of the [Self‐Training Interpretive and Retrieval System] for unknown mass spectra has been improved by modifications to the data classes utilizing information concerning the masses of neutral fragments lost from the molecular ion. Modifications include use of overlapping mass ranges, sets of homologous series of losses and an arithmetic combination of the data class rankings to give an [overall match‐factor] for neutral loss data.