Cheminformatics and High Resolution Mass Spectrometry in Historical Exposomics of the Minette Region

Platform Presentation for IMSC2022 in Maastricht

Cheminformatics and High Resolution Mass Spectrometry in Historical Exposomics of the Minette Region

Aurich D.¹, Diderich P.², Schymanski E.L.¹

¹ Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, Avenue du Swing 6, L-4367 Belvaux, Luxembourg

² Administration de la gestion de l’eau (AGE), Avenue du Rock’n’Roll 1, L – 4361 Esch-sur-Alzette

Introduction

Investigating historical exposures can provide valuable insights into how the past contributes to current or even future health conditions. While high resolution mass spectrometry (HR-MS) combined with non-target analysis (NTA) can help detecting these contaminants in environmental samples, long term datasets do not yet exist, suitable historical samples are rare and precious, and not all matrices or sample types available in the region of interest will help reconstruct the past. The LuxTIME project (Luxembourg Time Machine) studies the long term impact of environmental changes on the health of the local population of the Luxembourgish Minette region, characterized by its past of iron and steel industry in a highly interdisciplinary manner.

Methods

This work explores how the boundaries of retrospective screening with NTA and HR-MS can be extended into a more distant past, tackling the challenge of extracting chemical and event-based information from historical documents along with the automated extraction of relevant chemicals from related patent information to apply in current open NTA workflows such as patRoon and MS-Dial. This historical exposomics workflow was established initially focusing on industrial contaminants, using surface waters of the Minette area. Retrospective HR-MS (QExactive HF) analysis followed by NTA and suspect screening using a list of industrial chemicals (metallurgy industry) was performed on samples from 2019-2021.

Preliminary Data/Results

Relatively few industrial chemicals were found in the initial screening efforts, with pharmaceuticals dominating the tentative identifications. More advanced suspect list creation based on patent and use information, as well as chemical information extracted from historical archives is ongoing, with a focus on constraining patent matches (e.g. ~330K chemicals in the metallurgy category) to more relevant subsets according to industrial disease or associated chemicals. While patent information is a potentially powerful method of obtaining information, too many matches are found, such that methods of refining the extracted chemicals are much needed.

The historical exposomics workflow will be applied on a hydrogeological sampling campaign interrogating specific layers (‘dead zone’) of groundwater, to construct the chemical memory of the region, and establish whether groundwater dating and chemical appearance can be connected with historical events and patent occurrence.

Highlights of MS related innovations

Establishing an historical exposomics workflow using HRMS and patent information from metallurgic industry may help connecting past chemical exposures from steel industry times to current health outcomes.