Faculty of Science
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Environmental applications of Infrared Ion Spectroscopy

Identification of organic micro-pollutants in surface water

Comprehensive monitoring of organic micro-pollutants (OMPs) in drinking water sources relies on non-target screening using liquid-chromatography and high-resolution mass spectrometry (LC-HRMS). Identification of OMPs is typically based on accurate mass and tandem mass spectrometry (MS/MS) data by matching against entries in compound databases and MS/MS spectral libraries. MS/MS spectra are, however, not always diagnostic for the full molecular structure and, moreover, emerging OMPs or OMP transformation products may not be present in libraries. Infrared ion spectroscopy (IRIS) can aid in the identification of OMPs. IRIS measures the IR spectrum of an m/z-isolated ion in a mass spectrometer, providing an orthogonal diagnostic for molecular identification. We demonstrate the workflow for identification of OMPs in river water and show how quantum-chemically predicted IR spectra can be used to screen potential candidates and suggest structural assignments. A crucial step herein is to define a set of candidate structures, presumably including the actual OMP, for which we present several strategies based on domain knowledge, the IR spectrum and MS/MS spectrum. This research project was in collaboration with the KWR Water Research Institute in the Netherlands. Surface water samples were taken from the river Meuse at the monitoring and intake station in Roosteren.

KWR_FELIX_image

Identification of organic micro-pollutants in surface water using MS-based infrared ion spectroscopy
Kas J. Houthuijs, Marijke Horn, Dennis Vughs, Jonathan Martens, Andrea M. Brunner, Jos Oomens, Giel Berden
Chemosphere 2023, 341, 140046
https://doi.org/10.1016/j.chemosphere.2023.140046 (Open Access, free download)

Molecular heaters

A major challenge of the 21st century is to ensure food security for the growing world population in a world where quality and quantity of arable land are diminishing. Low temperatures may restrict plant development and frost may cause tissue damage, reducing crop yields.

The Horizon2020 FET-OPEN project “BoostCrop” aims at the development of molecular heaters that efficiently convert the solar photons that are not used for photosynthesis to heat. These heater molecules will be applied as a foliar spray to the crops to induce a temperature increase of a few degrees centigrade, which can increase crop yields significantly. One of the major tasks of the BoostCrop consortium is to identify suitable heater molecules. These molecular heaters may also reduce the energy consumption of greenhouses, extend the growth season for crops and allow for using lands at higher elevations.

FELIX: identification by-products

Our contribution to the BoostCrop project is to identify possible by-products generated upon UV exposure and degradation of the heater molecules. The characterization of by-products resulting from the application of BoostCrop agents will be vital in ensuring the environmental and human-related safety of the photon-to-molecule heaters in real-world applications. This holds especially true in the use of plant derived UV filters for the application of bio/plant based sunscreens which would bring these photon molecule heaters in direct contact with humans. The use of IRIS will allow us to structurally elucidate the by-products.

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Characterization of Solar Radiation-Induced Degradation Products of the Plant Sunscreen Sinapoyl Malate
Matthias J. A. Vink, John J. Schermer, Jonathan Martens, Wybren Jan Buma, Giel Berden, and Jos Oomens
ACS Agricultural Science & Technology 2023, 3, 171-180
https://doi.org/10.1021/acsagscitech.2c00279 (Open Access, free download)

Other environmental studies

Structural Elucidation of Agrochemicals and Related Derivatives Using Infrared Ion Spectroscopy
Matthias J.A. Vink, Fred A.M.G. van Geenen, Giel Berden, Timothy J. C. O’Riordan, Peter W.A. Howe, Jos Oomens, Simon J. Perry, and Jonathan Martens
Environmental Science and Technology 2022, 56, 22, 15563-15572
https://doi.org/10.1021/acs.est.2c03210


UV/Vis and IRMPD Spectroscopic Analysis of the Absorption Properties of Methylglyoxal Brown Carbon
Lemai Vo, Emily Legaard, Corey Thrasher, Aron Jaffe, Giel Berden, Jonathan Martens, Jos Oomens, and Rachel E. O’Brien
ACS Earth Space Chem. 2021, 5, 4, 910–919
https://doi.org/10.1021/acsearthspacechem.1c00022


Infrared Ion Spectroscopy of Environmental Organic Mixtures: Probing the Composition of α-Pinene Secondary Organic Aerosol
Emma Q. Walhout, Shelby E. Dorn, Jonathan Martens, Giel Berden, Jos Oomens, Paul H.-Y. Cheong, Jesse H. Kroll, and Rachel E. O’Brien
Environ. Sci. Technol. 2019, 53, 13, 7604–7612
https://doi.org/10.1021/acs.est.9b02077