FN Archimer Export Format
PT J
TI Discovering pesticides and their TPs in Luxembourg waters using open cheminformatics approaches
BT 
AF KRIER, Jessy
   SINGH, Randolph
   KONDIC, Todor
   LAI, Adelene
   DIDERICH, Philippe
   ZHANG, Jian
   THIESSEN, Paul A.
   BOLTON, Evan E.
   SCHYMANSKI, Emma L.
AS 1:1;2:1;3:1;4:1,2;5:3;6:4;7:4;8:4;9:1;
FF 1:;2:;3:;4:;5:;6:;7:;8:;9:;
C1 Univ Luxembourg, Luxembourg Ctr Syst Biomed LCSB, 6 Ave Swing, Luxembourg, Luxembourg.
   Friedrich Schiller Univ, Inst Inorgan & Analyt Chem, Lessing Str 8, D-07743 Jena, Germany.
   Minist Environm Climate & Sustainable Dev, Water Management Agcy, 1 Ave Rock N Roll, Luxembourg, Luxembourg.
   NIH, Natl Ctr Biotechnol Informat, Natl Lib Med, Bethesda, MD 20894 USA.
C2 UNIV LUXEMBOURG, LUXEMBOURG
   UNIV JENA, GERMANY
   WATER MANAGM AGCY, LUXEMBOURG
   NIH, USA
IF 11.8
TC 15
UR https://archimer.ifremer.fr/doc/00731/84325/89359.pdf
   https://archimer.ifremer.fr/doc/00731/84325/89360.docx
   https://archimer.ifremer.fr/doc/00731/84325/89361.xlsx
LA English
DT Article
DE ;Pesticides;Transformation products;Suspect screening;High resolution tandem mass spectrometry;Data mining;Non-target screening
AB The diversity of hundreds of thousands of potential organic pollutants and the lack of (publicly available) information about many of them is a huge challenge for environmental sciences, engineering, and regulation. Suspect screening based on high-resolution liquid chromatography-mass spectrometry (LC-HRMS) has enormous potential to help characterize the presence of these chemicals in our environment, enabling the detection of known and newly emerging pollutants, as well as their potential transformation products (TPs). Here, suspect list creation (focusing on pesticides relevant for Luxembourg, incorporating data sources in 4 languages) was coupled to an automated retrieval of related TPs from PubChem based on high confidence suspect hits, to screen for pesticides and their TPs in Luxembourgish river samples. A computational workflow was established to combine LC-HRMS analysis and pre-screening of the suspects (including automated quality control steps), with spectral annotation to determine which pesticides and, in a second step, their related TPs may be present in the samples. The data analysis with Shinyscreen (https://gitlab.lcsb.uni.lu/eci/shinyscreen/), an open source software developed in house, coupled with custom-made scripts, revealed the presence of 162 potential pesticide masses and 96 potential TP masses in the samples. Further identification of these mass matches was performed using the open source approach MetFrag (https://msbi.ipb-halle.de/MetFrag/). Eventual target analysis of 36 suspects resulted in 31 pesticides and TPs confirmed at Level-1 (highest confidence), and five pesticides and TPs not confirmed due to different retention times. Spatio-temporal analysis of the results showed that TPs and pesticides followed similar trends, with a maximum number of potential detections in July. The highest detections were in the rivers Alzette and Mess and the lowest in the Sure and Eisch. This study (a) added pesticides, classification information and related TPs into the open domain, (b) developed automated open source retrieval methods - both enhancing FAIRness (Findability, Accessibility, Interoperability and Reusability) of the data and methods; and (c) will directly support "L'Administration de la Gestion de l'Eau" on further monitoring steps in Luxembourg. 
PY 2022
PD JAN
SO Environment International
SN 0160-4120
PU Pergamon-elsevier Science Ltd
VL 158
UT 000705024800007
DI 10.1016/j.envint.2021.106885
ID 84325
ER

EF