Abstract
Direct determination of molecular formulae cannot be accomplished using unit resolution molecular weight data, since a given molecular weight may be consistent with many formulae. Several software tools have been developed to facilitate the determination of molecular formulae using unit resolution MS and MS/MS data. MS and MS/MS isotopic ratio data and identified substructures are used to develop constraints on the elemental composition. The composition data and molecular weight of the compound are then entered as input to a molecular formula generator program which generates all possible formulae consistent with these constraints. In this manner, the number of candidate formulae is greatly reduced.
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