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PreprintCC BY-NC-NDChemRxiv

Mixed-Mode On-Line SPE-LC Broadens Analytical Coverage for Non-Target Discovery of Mobile Chemicals in Water

  • May Britt Rian1
  • Bénilde Bonnefille1,2
  • Adrià Sunyer-Caldú1
  • Jonathan W. Martin1,3
  1. 1Department of Environmental Science, Stockholm University, Svante Arrhenius Väg 16, Stockholm, Sweden
  2. 2National Facility for Exposomics, SciLifeLab Solna, Tomtebodavägen 23, Solna, Sweden
  3. 3Science for Life Laboratory (SciLifeLab, Stockholm University, Tomtebodavägen 23, Solna, Sweden
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Abstract

Discovery and quantification of hazardous mobile substances in environmental waters are challenged by their poor retention in solid-phase extraction (SPE) or reversed-phase (RP) liquid chromatography (LC). Here we employed a test-mixture of 218 diverse analytes (log P -4.8 to 7.9) and tested 13 columns to optimize and validate two complementary on-line SPE-LC workflows to maximize analytical coverage for a range of hydrophobic and hydrophilic analytes in target and non-target analysis. When combining the on-line SPE-RPLC and -mixed-mode (MM)LC methods developed here, each consuming only 1-2 mL sample per injection, we detected 206 of 218 analytes with median absolute recovery of 96% and median method detection limit of 1 ng/L. The SPE MMLC method enabled expanded chemical-space coverage for smaller, more polar and ionic analytes. When applied to 21 urban stormwater samples, 46 target analytes were quantified, including 1,3-diphenylguanidine (42-5200 ng/L), diphenyl phosphate (5.6-550 ng/L) and perfluorohexanoic acid (5.0-11 ng/L) in all samples. Many of the non-target annotations (level 2a) were unique to the RPLC (N=100) or MMLC methods (N=95), demonstrating broader analytical coverage by their complementarity application. Annotations included many known anthropogenic chemicals from traffic and urban activity, as well as novel discoveries such as the tire-wear compound isomer N-(4-methylpentan-2-yl)-N-phenylbenzene-1,4-diamine.

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Cite

BibTeXRIS
BibTeX
@misc{rian2026mixedmode,
  title = {{Mixed-Mode On-Line SPE-LC Broadens Analytical Coverage for Non-Target Discovery of Mobile Chemicals in Water}},
  author = {May Britt Rian and Bénilde Bonnefille and Adrià Sunyer-Caldú and Jonathan W. Martin},
  howpublished = {ChemRxiv},
  year = {2026},
  month = aug,
  doi = {10.26434/chemrxiv.15008087/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008087/v1},
  note = {CC BY-NC-ND},
}
RIS
TY  - UNPB
TI  - Mixed-Mode On-Line SPE-LC Broadens Analytical Coverage for Non-Target Discovery of Mobile Chemicals in Water
AU  - May Britt Rian
AU  - Bénilde Bonnefille
AU  - Adrià Sunyer-Caldú
AU  - Jonathan W. Martin
PY  - 2026
DA  - 2026/08/31
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008087/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008087/v1
AB  - Discovery and quantification of hazardous mobile substances in environmental waters are challenged by their poor retention in solid-phase extraction (SPE) or reversed-phase (RP) liquid chromatography (LC). Here we employed a test-mixture of 218 diverse analytes (log P -4.8 to 7.9) and tested 13 columns to optimize and validate two complementary on-line SPE-LC workflows to maximize analytical coverage for a range of hydrophobic and hydrophilic analytes in target and non-target analysis. When combining the on-line SPE-RPLC and -mixed-mode (MM)LC methods developed here, each consuming only 1-2 mL sample per injection, we detected 206 of 218 analytes with median absolute recovery of 96% and median method detection limit of 1 ng/L. The SPE MMLC method enabled expanded chemical-space coverage for smaller, more polar and ionic analytes. When applied to 21 urban stormwater samples, 46 target analytes were quantified, including 1,3-diphenylguanidine (42-5200 ng/L), diphenyl phosphate (5.6-550 ng/L) and perfluorohexanoic acid (5.0-11 ng/L) in all samples. Many of the non-target annotations (level 2a) were unique to the RPLC (N=100) or MMLC methods (N=95), demonstrating broader analytical coverage by their complementarity application. Annotations included many known anthropogenic chemicals from traffic and urban activity, as well as novel discoveries such as the tire-wear compound isomer N-(4-methylpentan-2-yl)-N-phenylbenzene-1,4-diamine.
ER  -