Reference : Expanded coverage of non-targeted LC-HRMS using atmospheric pressure chemical ionizat...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Multidisciplinary, general & others
http://hdl.handle.net/10993/44045
Expanded coverage of non-targeted LC-HRMS using atmospheric pressure chemical ionization: a case study with ENTACT mixtures.
English
Singh, Randolph mailto [University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB) >]
Chao, Alex [> >]
Phillips, Katherine A. [> >]
Xia, Xin Rui [> >]
Shea, Damian [> >]
Sobus, Jon R. [> >]
Schymanski, Emma mailto [University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB) >]
Ulrich, Elin M. [> >]
2020
Analytical and Bioanalytical Chemistry
Yes
International
[en] Non-targeted analysis (NTA) is a rapidly evolving analytical technique with numerous opportunities to improve and expand instrumental and data analysis methods. In this work, NTA was performed on eight synthetic mixtures containing 1264 unique chemical substances from the U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial (ENTACT). These mixtures were analyzed by atmospheric pressure chemical ionization (APCI) and electrospray ionization (ESI) using both positive and negative polarities for a total of four modes. Out of the 1264 ENTACT chemical substances, 1116 were detected in at least one ionization mode, 185 chemicals were detected using all four ionization modes, whereas 148 were not detected. Forty-four chemicals were detected only by APCI, and 181 were detected only by ESI. Molecular descriptors and physicochemical properties were used to assess which ionization type was preferred for a given compound. One ToxPrint substructure (naphthalene group) was found to be enriched in compounds only detected using APCI, and eight ToxPrints (e.g., several alcohol moieties) were enriched in compounds only detected using ESI. Examination of physicochemical parameters for ENTACT chemicals suggests that those with higher aqueous solubility preferentially ionized by ESI−. While ESI typically detects a larger number of compounds, APCI offers chromatograms with less background, fewer co-elutions, and additional chemical space coverage, suggesting both should be considered for broader coverage in future NTA research.
Fonds National de la Recherche - FnR
Researchers ; Professionals
http://hdl.handle.net/10993/44045
10.1007/s00216-020-02716-3
FnR ; FNR12341006 > Emma Schymanski > ECHIDNA > Environmental Cheminformatics to Identify Unknown Chemicals and their Effects > 01/10/2018 > 30/09/2023 > 2018

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