Department Environmental Chemistry

Difference Analysis for LC-MS/MS Data

Micropollutant transformation products pose a risk to the environment but traditional targeted monitoring techniques are not sufficient because the identities of these compounds are generally unknown. Many of these transformation products are formed during wastewater treatment processes but investigation into the formation of these transformation products is stymied by a lack of knowledge about their transformation processes and of their structures. Without reference compounds nontarget screening of wastewater effluent can be time-consuming and requires significant amounts of expert knowledge for successful implementation. For this project, new nontarget screening methods are being used to investigate the formation of transformation products from two wastewater treatment processes – biological treatment and ozonation.

Specifically, this project investigates the use of multivariate techniques to identify peaks formed or lost during different steps of the treatment train with the intention of pinpointing compounds which are transformed. Metabolomics projects have already applied multivariate methods for the identification of peaks characteristic of different populations and this concept is being applied here to locate peaks that are characteristic of pre-treatment or post-treatment samples. Liquid chromatography coupled to high-resolution tandem mass spectrometry (LC-HRMS/MS) will provide critical information for compound identification and structure elucidation. Confirmation of identified transformation products will be done through batch studies under defined conditions if reference standards are available for purchase.

This PhD project is part of a Marie Curie Initial Training Network (ITN) program, EDA-Emerge, focused on training new scientists to meet the future challenges of analysis, assessment, and management of pollutants in European river basins. This ITN includes collaboration between 10 full partner institutes and 4 associate partners encompassing academia, private companies, research centers, and regulatory bodies from around the world.

Further information about the ITN can be found on the official EDA-Emerge website: