#9 Target and non-target LC-HRMS screening in complex samples



The CITEpro module “Target and non-target LC-HRMS screening in complex samples” is used for the analysis of water, liquid samples or extracts from solid samples such as biota, sediments, soils, etc.

A liquid chromatography system consisting of a Thermo Ultimate 3000 autosampler, LC pumps, and a column oven allows a separation of complex mixtures. It is coupled to a Thermo QExactive Plus high resolution mass spectrometer using either electrospray, atmospheric pressure chemicals or atmospheric pressure photo ionization (ESI, APCI, APPI) interfaces. It allows for the simultaneous detection of hundreds of compounds in complex samples with a high sensitivity and selectivity. The instrument is equipped with one quaternary and one dual ternary LC pump, thus allowing the establishment of online SPE and two-dimensional LC methods.

For a quantitative evaluation of target compounds, the Thermo TraceFinder software is available, while for semi-quantitative target screening and non-target screening workflows based on MZmine 2 and custom-made R scripts exist.


Target and non-target LC-HRMS screening in aqueous samples or sample extracts

Main components

1. Thermo LC system consisting of autosampler, one quaternary and one dual ternary LC pump, and column oven
2. ESI, APCI and APPI sources
3. Thermo QExactive Plus HRMS




Small streams monitoring




Literature references

Hashmi, M.A.K., Escher, B.I., Krauss, M., Teodorovic, I. and Brack, W. (2018). Effect-directed analysis (EDA) of Danube River water sample receiving untreated municipal wastewater from Novi Sad, Serbia. Science of The Total Environment, 624: 1072 - 1081.

Massei, R. W. Busch, H. Wolschke, L. Schinkel, M. Bitsch, T. Schulze, M. Krauss & W. Brack (2018): Screening of Pesticide and Biocide Patterns As Risk Drivers in Sediments of Major European River Mouths: Ubiquitous or River Basin-Specific Contamination? Environ. Sci. Technol. 52, 2251-2260.

Shahid, N., J.M. Becker, M. Krauss, W. Brack & M. Liess (2018). Adaptation of Gammarus pulex to agricultural insecticide contamination in streams. Sci. Tot. Environ. 621, 479-485.