CONTAMINANTID

Integrated Computational Techniques for Non-Target Screening of Environmental Contaminants using High Resolution Mass Spectrometry

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 Obiettivo del progetto (Objective)

'Water is essential for life and the protection of this vital resource is paramount to ensuring quality of life. Millions of chemicals are produced annually and these chemicals, the reactants, by-products and/or transformation products end up at some stage in the water cycle, in potentially toxicologically relevant concentrations. As many of these chemicals remain unidentified, the risk posed to the environment and human health cannot be fully assessed. Current strategies for water monitoring only include a very limited selection of “priority pollutants”, which is insufficient for public and environmental protection. This project aims to improve the identification of unknown chemicals in water samples, using cutting edge analysis techniques (LC-LTQ-Orbitrap-MS(n)) and automated data-processing strategies for compounds detected in any given water sample. Current strategies involving database searching will be explored and optimised to create a user-friendly workflow to streamline identification efforts for routine monitoring applications, where time is the essence. As database searching does not deliver the right answer in many cases, the development of identification strategies based on structure generation will also be a major focus of this work. In this case, all possible molecules are considered, not just those in the database, resulting in a far more complicated workflow. The structure generation strategy will incorporate the latest identification procedures within the environmental and metabolomics fields and will benefit from collaborations with several leading partners in these fields. The outcomes of this study will be applicable not only to environmental and metabolomics approaches but also for pharmaceutical, forensic and medicinal applications.'

Introduzione (Teaser)

Water is essential to life, but every year millions of the chemicals produced together with their reactants and by-products enter the water cycle. Many of these chemicals currently remain unidentified, and the risk posed to human health and the environment cannot be fully determined.

Descrizione progetto (Article)

Awareness is growing over the presence of organic contaminants in the water cycle, but current monitoring strategies focus on a limited selection of priority pollutants. However, recent advances in high-resolution liquid chromatography mass spectrometry have enabled previously undetectable organic contaminants to be detected.

The http://www.eawag.ch/forschung/uchem/schwerpunkte/projektuebersicht/projekt64/index_EN (CONTAMINANTID) project improved the identification of organic contamination in water by developing an automated procedure that searches compound databases. Current database searching strategies were explored to produce more efficient and user-friendly identification efforts during routine monitoring.

As database searching does not always deliver the right answer, researchers also developed identification strategies based on structure generation. This considered all possible molecules, not just those in the database. The result is a far more effective workflow, which incorporates the latest identification procedures from the environmental and metabolomics fields.

Compounds known as benzotriazoles are among the most highly concentrated contaminants in wastewater effluent. An investigation was therefore conducted using structure generation to identify the transformation products of benzotriazoles. The results of this work were published in the journal Environmental Science and Technology.

The search for improved identification and comparability of identification methods also led to the founding of the http://casmi-contest.org (CASMI) project. The idea behind CASMI is to initiate an open contest regarding the identification of small molecules from mass spectrometry data. This has encouraged the exchange of ideas between metabolomics, environmental science and other fields.

CONTAMINANTID therefore promoted the exchange of information on metabolomics and environmental science, and its results have applications in the pharmaceutical, medical and forensic fields. Project outcomes will also improve quality of life for EU citizens by protecting their health and the environment.