MassIVE MSV000092698

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SRM PFAS NTA Data Agilent Revident Q-TOF: Expanding PFAS Coverage in Non-Targeted Analysis Using Data-Independent Analysis and IonDecon with FluoroMatch Suite

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Description

non-targeted analysis PFAS data acquired on the state-of-the-art Revident LC Q-TOF for estuarine sediment (BCR667), sewage sludge (ERMCC144), dried sediment from Milwaukee Bay, WI, USA (SRM1936), freeze-dried sediment (SRM1941b), human plasma (SRM1950), organic contaminants in house dust (SRM2585), and domestic sludge (SRM 2781). For SRM 2781 the data goes alongside a manuscript describing the following: All Ions with deconvolution using IonDecon is a complementary approach to use with DDA or intelligent acquisition methods. All Ions improves coverage in complex matrices by providing fragmentation for every feature where fragments can be correlated with precursor ions. It provides coverage of low abundance intensity ions not selected by DDA. Furthermore, it provides isotopic ratios in the fragmentation spectra, which can be used for aiding characterization of unknowns. While IonDecon and All Ions can reduce false negatives, it was also shown to increase false positives, and therefore some issues of All Ions should be understood by the user and accounted for when annotating using All Ions. These include retaining fragments which do not belong to precursor ions, but rather belong to other adducts, dimers, and other correlating compounds. Furthermore, fragment ions may be retained due to false positives, thousands of MS/MS peaks are often included in All Ions spectra, and hence the random chance for a fragment to correlate with a precursor is high. To obtain better spectral quality, more stringent thresholds can be used but these will also increase false negatives. IonDecon also can be used for QRAI data, which may further reduce these issues and can be used in any workflow which requires MS/MS files. As part of an overall workflow, All Ions and IonDecon will improve MS/MS coverage of PFAS molecules. IonDecon will aid in discovering more PFAS present in the environment which will enable the associated health burden to be investigated. This understanding can be used for developing regulations and mitigation strategies for legacy PFAS as well as newly discovered PFAS. [doi:10.25345/C58912193] [dataset license: CC0 1.0 Universal (CC0 1.0)]

Keywords: PFAS ; NTA ; FluoroMatch ; SRM ; House Dust ; Sewage ; Domestic Sewage ; estuarine sediment ; sewage sludge ; dried sediment ; freeze-dried sediment ; human plasma ; organic contaminants in house dust ; domestic sludge

Contact

Principal Investigators:
(in alphabetical order) 		Jeremy Koelmel, Innovative Omics Inc, United States
John A. Bowden, University of Florida, United States
Krystal G. Pollitt, Yale University, United States
Olivier Chevallier, Agilent Technologies, Unites States
Submitting User: jeremykoelmel
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