SinS - Abstract

Abstract Title: A review of recent non-target analysis methods and their perceived chemical space applied to the identification of chemicals of emerging concern
Presenter Name: Mr Tobias Hulleman
Co-authors:Mrs Viktoriia Turkina
Dr Saer Samanipour
Company/Organisation: University of Amsterdam
Country: Netherlands

Abstract Information :

The use of non-target analysis (NTA) to study chemicals of emerging concern (CEC’s) in the environment has increased drastically in the last decade. True NTA workflows have not yet been extensively described in literature and are rapidly evolving as available/affordable technology advances. It is important for the development of this field that researchers provide all the information needed to reproduce experiments and make sure that it is easily accessible. In addition, NTA workflows should not be biased towards specific compounds of interest through sample preparation, analytical separation, and data processing. Thanks to thorough and high-quality NTA studies we should be able to get a more comprehensive view of the chemical space of our environment (the feature space covered by all known and unknown chemicals). This review explores more than 50 recent NTA publications to provide an overview of both the reporting quality of experimental parameters used and the distribution of chemical properties of the reported compounds in each study. Various experimental parameters were recorded from different parts of the workflows: sample preparation, liquid chromatography, high resolution mass spectrometry and data processing. The parameters used in each study were noted down, along with every reported chemical identified at a level 1 to 2b. For each compound, the MW and logP was retrieved to display them in a two-dimensional space according to both descriptors. We found that the combined coverage of chemical space from all studies only covers a fraction of the theoretical chemical distribution compared to chemicals in the NORMAN SusDat database. In addition, we highlight several parameters that have a high tendency of not being reported. We hope that this study will help point out some of the shortcomings in recent NTA studies and in turn increase covered chemical space as this field of research evolves.