Targeted and Non-Targeted LC- and GC-HRMS Workflows for the Analysis of Emerging Contaminants and the Environmental Exposome

A special issue of Metabolites (ISSN 2218-1989). This special issue belongs to the section "Environmental Metabolomics".

Deadline for manuscript submissions: 21 May 2026 | Viewed by 3545

Special Issue Editors


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Guest Editor
Van 't Hoff Institute for Molecular Sciences (HIMS), University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands
Interests: liquid chromatography; high-resolution mass spectrometry; metabolomics; exposomics; chemicals of environmental concern; data analysis; chemometrics
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Co-Guest Editor
Department of Chemistry, Università degli Studi di Firenze, Florence, Italy
Interests: liquid chromatography; gas chromatography; mass spectrometry; environmental analytical chemistry; food analytical chemistry
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Special Issue Information

Dear Colleagues,

The synthesis of new and diverse chemicals of industrial interest (e.g., pesticides, fabric and plastic additives, pharmaceuticals) have significantly increased in the past decades. Anthropic activities promote their release into the environment, exposing living organisms (including humans) to a "cocktail" of known and unknown (e.g., transformation products) chemicals, with no evidence of their environmental and health impact. For this reason, and also at the regulatory level (e.g., EU Directive 2020/2184 and decision 2022/1307, USEPA CompTox Dashboard), there is an urgent demand to extend the qualitative and quantitative monitoring of these substances, also known as chemicals of environmental concerns (CECs), in direct exposure sources to humans (e.g., drinking water).

To this extent, external environmental exposomics aims at comprehensively characterizing the chemical space of CECs occurring in environmental matrices acting as exposure sources to individuals throughout lifetime.    

Chromatographic techniques (i.e., LC and GC) in combination with high-resolution mass spectrometry (HRMS) have the potential to characterize and quantify CEC chemical space in exposure matrices through the optimization and development of non-targeted (NTAs) and targeted (TA) analysis workflows. Even though relevant progresses have been made in the development of exposome research approaches, the massive challenges in wet and dry laboratories (e.g., expensive equipment, analytical expertise, complex data analysis) limit their applications and the exploration of the chemistry space of the environmental exposome.

This Special Issue aims to collect innovative research (i) developing novel HRMS-based LC or GC methods and (ii) untangling external exposome complexity through integrated wet–dry lab TA and NTA workflows. The presented results will increase the knowledge on the latest analytical methodologies and their power in detecting the exposome chemical space.

Dr. Lapo Renai
Dr. Massimo Del Bubba
Guest Editors

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Keywords

  • chromatography
  • high-resolution mass spectrometry
  • non-targeted analysis
  • exposome
  • data analysis
  • environmental analysis
  • pharmaceuticals
  • poly- and perfluorinated substances
  • personal care products
  • transformation products feature detection and identification

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Published Papers (2 papers)

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Research

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17 pages, 908 KB  
Article
A Surveillance of Paracetamol and Nonsteroidal Anti-Inflammatory Drug Consumption in Cluj-Napoca, Romania, Using Wastewater-Based Epidemiology
by Mihail Simion Beldean-Galea, Mihaela-Cătălina Herghelegiu, Audrey Combès, Jérôme Vial, Robert Tötös, Maria Concetta Bruzzoniti and Maria-Virginia Coman
Metabolites 2025, 15(9), 576; https://doi.org/10.3390/metabo15090576 - 28 Aug 2025
Cited by 3 | Viewed by 1446
Abstract
Paracetamol and nonsteroidal anti-inflammatory drugs are the most popular first-line analgesics, being freely available without any medical prescription. For this reason, it is difficult to estimate their actual consumption among the population. One tool for surveillance of pharmaceutical use is wastewater-based epidemiology, a [...] Read more.
Paracetamol and nonsteroidal anti-inflammatory drugs are the most popular first-line analgesics, being freely available without any medical prescription. For this reason, it is difficult to estimate their actual consumption among the population. One tool for surveillance of pharmaceutical use is wastewater-based epidemiology, a useful approach for monitoring public health by analyzing specific biomarkers in wastewater. Background/Objectives: In this study, the consumption of paracetamol and four nonsteroidal anti-inflammatory drugs (ibuprofen, naproxen, ketoprofen, and diclofenac) was evaluated by analyzing their residues as specific biomarkers in wastewater and the fraction excreted as drug metabolites in urine. Methods: For this purpose, composite wastewater samples were collected from the influent of the wastewater treatment plant in Cluj-Napoca, Romania, in four sampling campaigns (September 2021, February 2022, February 2024, and October 2024), and the target biomarkers were analyzed by liquid chromatography–tandem mass spectrometry. Results: The results of consumption expressed in g/day/1000 inhabitants showed variations for the five studied pharmaceuticals in the following ranges: 6.65–185.57 for paracetamol, 0.32–2.44 for ibuprofen, 0.29–0.82 for naproxen, 0.21–2.65 for ketoprofen, and 0.23–1.11 for diclofenac, depending on the sampling period. This variation can be explained either by the different behaviors regarding the consumption of the pharmaceutical products studied by the population during the sampling periods or by an inappropriate estimate of the number of inhabitants connected to the sewage system. Conclusions: Future studies need to establish a more comprehensive model that considers many other variables that may influence the results obtained through WBE. Full article
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Review

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50 pages, 3695 KB  
Review
Multiclass Assays for Measuring Environmental Chemical Mixture Exposure: Analytical Methodologies and Applications in Exposomics Research
by Ravikumar Jagani, Jasmin Chovatiya, Divya Pulivarthi, Anil K. Meher, Dhavalkumar Patel, Hiraj Patel, Sandipkumar Teraiya and Syam S. Andra
Metabolites 2025, 15(11), 742; https://doi.org/10.3390/metabo15110742 - 16 Nov 2025
Cited by 3 | Viewed by 1282
Abstract
Background/Objectives: The exposome includes all environmental exposures throughout a lifetime and profoundly influences health and disease, reflecting the totality of environmental chemical exposures throughout an individual’s life, encompassing both natural and anthropogenic chemicals from external sources. Conventional methods for environmental chemical analysis have [...] Read more.
Background/Objectives: The exposome includes all environmental exposures throughout a lifetime and profoundly influences health and disease, reflecting the totality of environmental chemical exposures throughout an individual’s life, encompassing both natural and anthropogenic chemicals from external sources. Conventional methods for environmental chemical analysis have generally concentrated on individual representatives or substance classes; however, single analyte/class techniques are impractical for extensive epidemiological studies that require the analysis of thousands of samples, as anticipated for forthcoming exposome-wide association studies. This narrative review analyzes the evolution and implementation of multiclass assays for measuring ambient chemical exposure, emphasizing analytical techniques that provide the concurrent quantification of various chemical classes. Methods: This narrative review consolidates existing literature on multiclass analytical methodologies for measuring exposure to environmental chemical mixtures, encompassing mass spectrometry platforms, sample preparation techniques, chromatographic separation methods, and validation strategies for thorough exposure assessment in human biomonitoring research. The review includes liquid chromatography–mass spectrometry techniques, solid-phase extraction methods, and data analysis strategies for both targeted and non-targeted study. Results: Multi-class methodologies provide the concurrent quantification of compounds from many classes without the necessity for distinct conventional procedures, thus minimizing time, expense, and sample volume. The robustness of the method indicates appropriate extraction recovery and matrix effects between 60 and 130%, inter-/intra-day precision under 30%, and remarkable sensitivity with detection limits from 0.015 to 50 pg/mL for 60–80% of analytes in the examined human matrices. The methodology facilitates the concurrent identification of the endogenous metabolome, food-associated metabolites, medicines, home chemicals, environmental contaminants, and microbiota derivatives, including over 1000 chemicals and metabolites in total. Conclusions: These thorough analytical methods deliver the requisite performance for extensive exposome-wide association studies, yielding quantitative results and uncovering unforeseen exposures, thereby augmenting our comprehension of the chemical exposome, which is essential for advancing disease prevention in public health and personalized medicine. Full article
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