Prioritization Strategies in Non-Target Screening of Environmental Samples by Chromatography – High-Resolution Mass Spectrometry: A Tutorial

Published: Jan. 1, 2025

Language: Английский

---

Multidimensional Separations for Characterization of Isomeric PFAS Using SLIM High-Resolution Ion Mobility and Tandem Mass Spectrometry

Analytical Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 17, 2025

Per- and polyfluoroalkyl substances (PFAS) are synthetic organofluorine compounds that accumulate in the environment due to significant industrial use resistance degradation. PFAS of global interest because their environmental health concerns. They exist a variety linear nonlinear forms containing isomers, as well differing functional headgroups for each class. That structural complexity requires advanced analytical techniques, beyond current high-resolution mass spectrometry (HRMS) methods, accurate identification quantification wide range samples. Herein, we demonstrate power Structures Lossless Ion Manipulations (SLIM)-based ion mobility (HRIM) separation complex branched isomers. SLIM is integrated into multidimensional LC-SLIM IM-MS/MS workflow, developed extensive characterization compounds. As surveyed sulfonate carboxylic acid classes PFAS, observed unique arrival time vs m/z trend lines were representative class; these important allowing emerging species based on placement two-dimensional space. Next, used complementary tandem (MS/MS) approaches with all fragmentation (AIF), energy-resolved MS/MS, further investigate structure mobility-separated species. This allowed both investigation mechanism fragment ions could allow differentiation isomers when was insufficient. Overall, combination chromatography, SLIM, MS/MS provided comprehensive workflow capable identifying unknown

Language: Английский

---

FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility Spectrometry

Environmental Science & Technology, Journal Year: 2025, Volume and Issue: unknown

Published: March 25, 2025

Per- and polyfluoroalkyl substances (PFASs) are often present in complex mixtures at trace levels environmental samples, posing difficulties for analytical chemists. Ion mobility offers highly replicable identifiers, enabling the use of community-based libraries PFAS annotation nontargeted analysis. Currently, limited software exists to leverage capabilities liquid chromatography ion high-resolution mass spectrometry (LC-IM-HRMS) FluoroMatch IM is a free vendor-neutral open-source tool rapid PFASs LC-IM-HRMS datasets. Annotation algorithms include collision cross-section (CCS) matching, formula prediction, homologous series detection, defect filtering, accurate matching with database 194 ions that can be continuously expanded by community. Results from were compared targeted approach laboratory-prepared mixture 63 real wastewater samples. A nontarget workflow incorporating revealed additional likely (n = 16) while confirming most annotations (11/12) Validation standard mix showed low false negative rate 5% positive features included CCS library, 0% assigned confident scores. This study demonstrates promise streamlining analysis workflows.

Language: Английский

---

Prioritization Strategies for Non-Target Screening in Environmental Samples by Chromatography – High-Resolution Mass Spectrometry: A Tutorial

Journal of Chromatography A, Journal Year: 2025, Volume and Issue: unknown, P. 465944 - 465944

Published: April 1, 2025

Language: Английский

---