A High-Performance Data Processing Workflow to Incorporate Effect-Directed Analysis in Suspect and Nontarget Screening [Feature Tables]
| Main Authors: | Tim J.H. Jonkers, Jeroen Meijer, Jelle J. Vlaanderen, Roel C.H. Vermeulen, Corine J. Houtman, Timo Hamers, Marja H. Lamoree |
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| Format: | info dataset Journal |
| Bahasa: | eng |
| Terbitan: |
, 2021
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/5657052 |
Daftar Isi:
- This repository is supplementary to the manuscript "High-Performance Data Processing Workflow Incorporating Effect-Directed Analysis for Feature Prioritization in Suspect and Nontarget Screening" (DOI: 10.1021/acs.est.1c04168) and includes an overview of all measured chemical features and annotations in a waste water treatment plant (WWTP) effluent, dust standard reference material (SRM) 2585 and fetal calf serum (FCS) sample. Samples were measured using liquid chromatography - high resolution mass spectrometry (LC-HRMS) and fractionated into 80 micro-fractions encompassing a couple of seconds from the chromatographic run. The fractions were tested for their bioactivity in the antibiotics and the TTR-binding assay. The samples were processed separately using one, two, and three technical replicates in positive and negative ion mode. The first excel sheet includes all measured chemical features, suspect screening annotation, and corresponding bioassay responses. The second sheet includes all possible isomer annotations from the CECscreen database (DOI: 10.5281/zenodo.3956586) for the annotated features.
- The work of TJ is part of the research program RoutinEDA with project number 15747, which is (partly) financed by the Dutch Research Council (NWO). The work of JM is part of the HBM4EU project funded by the European Union's Horizon 2020 research and innovation programme under grant agreement No 733032.