Article (Scientific journals)
Expanded coverage of non-targeted LC-HRMS using atmospheric pressure chemical ionization: a case study with ENTACT mixtures.
SINGH, Randolph; Chao, Alex; Phillips, Katherine A. et al.
2020In Analytical and Bioanalytical Chemistry
Peer reviewed
 

Files


Full Text
Singh ABC 2020.pdf
Publisher postprint (945.29 kB)
Request a copy
Full Text Parts
Singh ABC SI1 2020.pdf
Publisher postprint (387.31 kB)
Request a copy
Singh ABC SI2 2020.xlsx
Publisher postprint (612.78 kB)
Request a copy

All documents in ORBilu are protected by a user license.

Send to



Details



Abstract :
[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.
Disciplines :
Physical, chemical, mathematical & earth Sciences: Multidisciplinary, general & others
Author, co-author :
SINGH, Randolph ;  University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB)
Chao, Alex
Phillips, Katherine A.
Xia, Xin Rui
Shea, Damian
Sobus, Jon R.
SCHYMANSKI, Emma  ;  University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB)
Ulrich, Elin M.
External co-authors :
yes
Language :
English
Title :
Expanded coverage of non-targeted LC-HRMS using atmospheric pressure chemical ionization: a case study with ENTACT mixtures.
Publication date :
2020
Journal title :
Analytical and Bioanalytical Chemistry
Peer reviewed :
Peer reviewed
FnR Project :
FNR12341006 - Environmental Cheminformatics To Identify Unknown Chemicals And Their Effects, 2018 (01/10/2018-30/09/2023) - Emma Schymanski
Funders :
FNR - Fonds National de la Recherche [LU]
Available on ORBilu :
since 08 August 2020

Statistics


Number of views
82 (5 by Unilu)
Number of downloads
4 (4 by Unilu)

Scopus citations®
 
13
Scopus citations®
without self-citations
9
OpenCitations
 
11
WoS citations
 
13

Bibliography


Similar publications



Contact ORBilu