Forensic Tracing of Unknown Compounds at the Human-Environment Interface: An All-in-One LC-HRMS Strategy Guided by a
Alix Munoz1,2, Jeanne Brotier2, Laetitia Barthe2
1Spectrométrie de Masse Biologique et Protéomique SMBP, ESPCI Paris, PSL University, CNRS UAR 2051, 10 Rue Vauquelin, 75231 Paris, France.
ACS Omega
|June 15, 2026
Summary
This study introduces a universal liquid chromatography-mass spectrometry (LC-MS) method for identifying unknown organic pollutants in environmental and forensic samples. The novel "all-in-one" strategy simplifies analysis across diverse chemical families, enhancing detection capabilities.
Area of Science:
- Analytical Chemistry
- Environmental Science
- Forensic Science
Background:
- Detecting unknown organic pollutants in complex samples is a significant analytical challenge.
- Existing liquid chromatography-mass spectrometry (LC-MS) methods are often specific to compound classes, lacking a universal approach.
- A transversal strategy for broad-spectrum, nontargeted LC-MS detection is needed.
Purpose of the Study:
- To develop and validate an "all-in-one" LC-MS strategy for the detection and identification of unknown organic pollutants.
- To create a robust analytical framework encompassing multiple chemical families within a single method.
- To provide a literature-driven, experimentally validated workflow for environmental and forensic applications.
Main Methods:
- Systematic review of hundreds of reported LC-MS conditions for pesticides, household products, and dyes.
- Creation of a structured database of key LC parameters from literature analysis.
- Experimental validation using model mixtures and real forensic samples (e.g., suspicious packages, cleaning agents).
Main Results:
- A cross-family LC-MS method was designed based on a literature-derived database of chromatographic conditions.
- The method was validated on representative compounds and successfully applied to authentic forensic casework.
- The approach demonstrated robustness for unknown detection across multiple chemical families.
Conclusions:
- The proposed "all-in-one" LC-MS strategy offers a universal solution for analyzing unknown organic pollutants.
- This literature-driven, validated workflow facilitates harmonization, spectral library expansion, and automated annotation in analytical chemistry.
- The compiled database of chromatographic conditions serves as a valuable resource for community-wide method development.
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