A High-Performance Data Processing Workflow to Incorporate Effect-Directed Analysis in Suspect and Nontarget Screening [Feature Tables]

This repository is supplementary to the manuscript "A High-Performance Data Processing Workflow to Incorporate Effect-Directed Analysis in Suspect and Nontarget Screening" (DOI: To be announced) 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.