Advanced Mass Spectrometric Strategies for Per- and Polyfluoroalkyl Substances Characterization: Current Limitations and Future Directions.

Abstract

Per- and polyfluoroalkyl substances (PFAS) represent one of the most analytically challenging contaminant classes encountered in environmental, biological, and food safety contexts. Over the past two decades, mass spectrometry has evolved from targeted quantitation of legacy compounds toward high-resolution, non-targeted discovery of thousands of structurally diverse fluorinated molecules. Instrumental progress has, however, outpaced our capacity for structural annotation, fluorine mass closure, isomer differentiation, and harmonized data interpretation. This review examines the physicochemical basis of PFAS mass spectrometric behavior, the strengths and limitations of targeted triple-quadrupole workflows, the promise and current pitfalls of high-resolution nontargeted analysis, and the emerging roles of ion mobility spectrometry, computational fragmentation prediction, and artificial intelligence-assisted annotation. For most PFAS, detection is no longer the limiting step. The bottlenecks now lie in structural assignments, in closing the fluorine mass balance, and in harmonizing methods across laboratories, the defining problems of what may be called a postdetection era. Critical gaps in current strategies are identified, and priorities for the next generation of PFAS analytical science are outlined.

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