The backdrop to this research is the staggering number of nearly half a million known chemicals identified as pertinent to exposure studies. Beyond this, an even larger array of transformation products stemming from these chemicals are anticipated to permeate our environment. The primary objective of LearningStructurE is to revolutionize the discovery of new chemical structures, shifting it from a haphazard process to a systematic routine.

This transformative project employs a unique combination of foundational principles in chromatography and high-resolution mass spectrometry, seamlessly integrated with cutting-edge machine learning techniques. The goal is to identify novel toxic chemical structures based on empirical analytical information, effectively bridging the gap between measured and explained toxicity in environmental samples.

Anneli Kruve. Photo: Madli Viigimaa

Anneli Kruve envisions LearningStructurE as a catalyst for exploring the uncharted realms of chemical space detected in environmental samples. This, in turn, promises a deeper understanding of emissions and the intricate chemical processes responsible for transforming released substances in the environment.

"Only a fraction of the toxicity measured in environmental samples can be explained by the chemicals identified in these samples. High-resolution mass spectrometry is a very powerful tool for characterizing the chemicals in these complex mixtures," Kruve emphasizes. In the course of the project, Kruve's team aims to develop computational mass spectrometry, shedding light on which specific chemicals detected by mass spectrometry contribute to the observed toxicity. Additionally, a robust set of methods will be devised for the identification of these chemicals.

This grant not only signifies a personal achievement for Anneli Kruve but also marks a significant contribution to the field of environmental science. The 'LearningStructurE' project, with its innovative approach and potential for transformative insights, is poised to shape the future of environmental chemistry.

For further details, visit the ERC Consolidator Grants.