FluoroMatch GC EI and PCI Libraries – PFAS annotation using GC-HRMS

Use EI and PCI data from GC-HRMS to annotate the spectrum of important PFAS poorly covered by LC. To better enable GC-HRMS analysis of PFAS and expand coverage using this technique we optimized and benchmarked chromatographic and ionization methods and built a PFAS spectral database using data acquired for 318 PFAS standards and standard mixtures in NCI, PCI, and EI. All spectra and annotations are shown in an Excel file included as well. A fragment screening layout for Thermo XCalibur Qual Browser is also included. Class-based fragment rules were used to predict fragmentation spectra in PCI and EI (1,922 spectra generated). The final PCI library consist of 700 spectra (680 unique chemical species; 56 experimental) across 33 PFAS chemical classes. The final EI libraries consisted of 1,020 spectra (920 unique chemical species) across 50 PFAS chemical classes. Of these, 100 experimental spectra (non-predicted, based on standards) were included for EI. Users can also generate their own libraries using FluoroMatch Generator (coming soon, contact for early access).

Have you obtained interesting results or high coverage using the libraries? Contact us to be included in the publication which will correspond to this library and software release!