Assigning Adduct and Charge States to High-resolution Accurate-mass Mass Spectral Data Using Frequency of Assignment in Multiple Difference Networks

[Orbitrap_SciLib]

McClure T, Kump MD, Athanas M.
ASMS 2014 Poster
Purpose: Using a graph-theory based approach to determine adduct and neutral loss species within a mass spectrum as a part of a small molecule component detection workflow. Methods: A graph theory based difference networks are used for determining adduct and charge states for component detection analysis of mass spectrometry data. Results: This work shows that difference networks provide accurate results when applied to complicated collections of adduct and charge states in a mass spectrum.


Thermo Fisher Scientific