Expanding PFAS Coverage in Nontargeted Analysis Using Data-Independent Analysis

Význam tématu

Per- and polyfluoroalkyl substances (PFAS) are persistent environmental contaminants with potential health risks. Their widespread use and resistance to degradation make detecting both known and emerging PFAS critical for environmental and public health monitoring.

Cíle a přehled studie

This study assessed the Agilent FluoroMatch software suite combined with IonDecon to enhance data-independent acquisition (All Ions MS/MS) and iterative exclusion data-dependent acquisition for nontargeted PFAS analysis. Three distinct NIST PFAS Interlaboratory Study samples were analyzed to compare coverage and confidence in compound identification.

Použitá instrumentace

Agilent 1290 Infinity II LC system with ZORBAX RRHD Eclipse Plus C18 column and InfinityLab PFC delay column
Agilent Revident LC/Q-TOF mass spectrometer with Dual Jet Stream ESI source
All Ions MS/MS at collision energies 0, 20, 40 V; Auto MS/MS at 40 eV; mass range m/z 50–1500
Column temperature 45 °C; flow rate 0.4 mL per min; injection volume 7.5 μL

Použitá metodika

Samples: calibration mix (Sample A), aqueous film forming foam solutions (Sample B), fortified soil extract (Sample C)
Data acquired in negative ion mode using four injections with iterative exclusion and blanks interleaved for feature filtering
Raw data converted to mzXML and processed by FluoroMatch: chromatographic peak picking, blank filtering, isotope grouping, retention time alignment, gap filling, PFAS annotation against a library of over 15 000 fragmentation patterns
IonDecon applied to All Ions MS/MS data to deconvolute fragments correlating with precursor ions and generate DDA format files for nontarget screening
FluoroMatch Visualizer used for scoring, filtering and graphical interpretation including Kendrick mass defect plots and retention time versus m/z plots

Hlavní výsledky a diskuse

In Sample A, All Ions increased coverage of 16 confirmed PFAS by 56 % compared to data-dependent acquisition, with iterative exclusion offering no further benefit in this simple matrix
Sample B showed improved coverage with iterative exclusion, while Sample C, containing 192 confirmed PFAS, benefited from a 45 % coverage increase using iterative exclusion and five unique hits from All Ions
FluoroMatch Visualizer enabled rapid identification of homologous series and outlier features, enhancing confidence in annotations and facilitating trend analysis

Přínosy a praktické využití metody

The combined workflow automates suspect and nontarget PFAS screening, expands compound coverage in varying matrices, and provides fragment information for every feature, supporting environmental monitoring, quality control and regulatory compliance

Budoucí trendy a možnosti využití

Future developments include expanding PFAS libraries, integrating machine learning for pattern recognition, extending the approach to other emerging contaminants, and enhancing real time screening capabilities in complex samples

Závěr

Agilent FluoroMatch with IonDecon complements data-dependent methods by delivering comprehensive PFAS coverage in nontargeted workflows. This approach improves detection in complex matrices and offers a robust platform for environmental contaminant characterization

Reference

1. Koelmel J et al Expanding Per and Polyfluoroalkyl Substances Coverage in Nontargeted Analysis Using Data Independent Analysis and IonDecon J Am Soc Mass Spectrom 2023 34 11 2525 2537
2. Koelmel J et al Toward Comprehensive Per and Polyfluoroalkyl Substances Annotation Using FluoroMatch Software and Intelligent High Resolution Tandem Mass Spectrometry Acquisition Anal Chem 2020 92 16 11186 11194
3. NIST Interlaboratory Studies Home Page https www nist gov program s projects and polyfluoroalkyl substances pfas get involved interlaboratory studies accessed 2025 01 06