High-resolution mass spectrometry data for the NORMAN Semiquantitative trial

The identification and quantification of emerging contaminants from complicated organic mixtures have traditionally been based on the “calibration” standard substances. Non-targeted analysis has redefined the (tentative) identification of the compounds. Now several new methods for (semi-) quantification of the tentatively identified compounds are emerging both inside and outside NORMAN non-targeted community. However, the goodness of the methods is hard to compare as (1) the approached have been tested on different samples and (2) commonly accepted sample and datasets suitable for benchmarking of the (semi-)quantification approaches are unavailable. A possibility to overcome and speed up the development of (semi-)quantification approaches is to provide a common ground for testing the developed approaches via a collaborative trial. The aims of this collaborative trial are: (1) To give feedback to the labs while directly comparing the (semi-)quantification results obtained for the same samples with LC/ESI/HRMS analysis. (2) Based on the samples analysed in the collaborative trial to prepare a dataset suitable for benchmarking of the methods by the (semi-)quantification approaches emerging in the future. Nine water samples were sent to 46 laboratories around the world for the above-mentioned interlaboratory comparison. The interlaboratory comparison tests 5 semi-quantification approaches and collects data on three levels: (1) semi-quantification results; (2) integration data; and (3) raw data.