In-source fragmentation and correlation analysis as tools for metabolite identification exemplified with CE-TOF untargeted metabolomics

Electrophoresis
Joanna GodzienCoral Barbas

Abstract

The role of non-targeted metabolomics with its discovery power is constantly growing in many different fields of science. However, its biggest advantage of uncovering the unexpected is turning into one of its biggest bottlenecks, particularly in metabolite identification. Among different methods for metabolite identification or ID confirmation, tandem MS analysis plays a very important role. However, this method is limited to only certain types of MS analysers, making for example TOF-MS inaccessible for this type of metabolite identification. To overcome this, in-source fragmentation has been used to fragment molecules and obtain product ions. Since the molecule of interest is not isolated prior to its fragmentation, the acquired spectrum contains many different signals arising from the fragmentation of all compounds present in the sample. Therefore, to assign product ions to their precursors, a novel use of correlation analysis was tested with r ≥0.9 as an assignation of a product ion belonging to the precursor. This method and chosen cut-off was tested on three different sample complexity levels: conducting the analysis on a single standard, mix of co-eluting standards and on a plasma sample. Obtained results clearly proved t...Continue Reading

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Citations

Jul 28, 2016·Journal of Pharmaceutical and Biomedical Analysis·Carolina Gonzalez-RianoCoral Barbas
Jun 2, 2017·Rapid Communications in Mass Spectrometry : RCM·Aida MrzicKris Laukens
May 21, 2019·Electrophoresis·Marlien van MeverRawi Ramautar
Apr 11, 2020·Journal of the American Chemical Society·Miriam Sindelar, Gary J Patti
Jan 10, 2019·Journal of Proteome Research·Carolina Gonzalez-RianoCoral Barbas

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