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Environmental Cheminformatics

The Environmental Cheminformatics group at the LCSB
From left to right: Sonia Torres, Randolph Singh, Emma Schymanski (Principal Investigator), German Preciat and Loulou Peisl

The Environmental Cheminformatics group, led by Dr. Emma Schymanski, focuses on the comprehensive identification of known and unknown chemicals in our environment to investigate their effects on health and disease. The environment and the chemicals to which we are exposed is incredibly complex, with over 125 million chemicals registered in the largest chemical registry and over 70,000 in household use alone. All detectable molecules in complex samples can now be captured using high resolution mass spectrometry (HRMS). Non-target HRMS provides a “snapshot” of all chemicals present in a sample and allows for retrospective data analysis through digital archiving. However, scientists cannot yet identify the vast majority of the tens of thousands of features in each sample, leading to critical bottlenecks in identification and data interpretation. Identifying the chemical unknowns in living organisms and our environment is essential for unravelling the causes of disease and toxicity, improving our understanding of biological processes and developing new strategies to counteract disease. For instance, the causes of Parkinson’s disease (PD) are largely unidentified and hypothesized to be due to a complex combination of environmental and genetic factors While non-target HRMS methods now provide a basis to identify unknowns, this remains extremely time consuming and, in many cases, a matter of luck. Prioritizing efforts to find significant metabolites or potentially toxic substances responsible for observed effects is the key, which involves reconciling highly complex samples with expert knowledge and careful validation. This group will pursue a fundamental shift away from single-substance assessments and develop generic approaches scalable to tens of thousands of chemicals, features and samples.

The Environmental Cheminformatics group was established under the auspices of the Luxembourg National Research Fund's ATTRACT Programme.