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Updated: Apr 19, 2026

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS
Published on: March 14, 2013
Artificial neural network for charge prediction in metabolite identification by mass spectrometry
J H Miller1, B T Schrom, L J Kangas
1Washington State University Tri-Cities, Richland, WA, 99354, USA, jhmiller@tricity.wsu.edu.
Abstract:
Collision-induced dissociation (CID) is widely used in mass spectrometry to identify biologically important molecules by gaining information about their internal structure. Interpretation of experimental CID spectra always involves some form of in silico spectra of potential candidate molecules. Knowledge of how charge is distributed among fragments is an important part of CID simulations that generate in silico spectra from the chemical structure of the precursor ions entering the collision chamber. In this chapter we describe a method to obtain this knowledge by machine learning.
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