A novel algorithm for automating fragment ion structure assignment using high mass accuracy MS/MS data

High mass accuracy mass spectrometry platforms are powerful analytical tools generating accurate mass measurement information and product ion spectra applied to component identification and/or verification. However, a key challenge in process relates to interpreting product ion spectra and assigning chemical structures to specific fragment ions. For the computational prediction and annotation of product ion spectra a number of methods have been proposed including input–output kernel regression machine learning spectra and bond dissociation approaches combined with data base searches.
In this paper, a novel algorithm has been developed to assign structures to fragment ions to help fragment interpretation and compound verification but also as a tool to construct accurate mass fragment ion data for quantitative and qualitative Q-TOF analysis.