FlouroMatch Modular and FlouroMatch Flow Software v2.4
Ontology highlight
ABSTRACT:
INSTRUMENT(S): 6510 Quadrupole Time-of-Flight LC/MS
ORGANISM(S): Afff
SUBMITTER: 
Jeremy P Koelmel
PROVIDER: MSV000087033 | MassIVE | Wed Mar 10 17:59:00 GMT 2021
REPOSITORIES: MassIVE
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Project description:Updated software that allows you to generate your own MS/MS spectra based on fragmentation rules or simply use the default 7000+ MS/MS spectra for annotation and processing of your non-targeted PFAS LC-HRMS/MS data. Contains three software: FluoroMatch Generator can be used to generate MS/MS spectra based on class/type specific fragmentation rules and SMILES strings indicating repeating units. For FluoroMatch Flow simply drag the correctly named vendor files onto the interface, select an output directory, and click Run. Performs file conversion, peak picking, blank filtering, identification, and combining positive and negative mode data. FluoroMatch Modular can be used to annotate PFAS from feature tables generated by user's upstream data-processing strategies. Data-dependent, targeted MS/MS, and/or AIF (Thermo only) scans are required for annotation. FlouroMatch Modular is compatible only with Negative mode data.
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Project description:We introduce FluoroMatch, which automates file conversion, chromatographic peak picking, blank feature filtering, PFAS annotation based on precursor and fragment masses, and annotation ranking. The software library currently contains about 7000 PFAS fragmentation patterns based on rules derived from standards and literature, and the software automates a process for users to add additional compounds. The use of intelligent data-acquisition methods (iterative exclusion) nearly doubled the number of annotations. The software application is demonstrated by characterizing PFAS in landfill leachate as well as in leachate foam generated to concentrate the compounds for remediation purposes. FluoroMatch had wide coverage, returning 27 PFAS annotations for landfill leachate samples, explaining 71% of the all-ion fragmentation (CF2)n related fragments. By improving the throughput and coverage of PFAS annotation, FluoroMatch will accelerate the discovery of PFAS posing significant human risk.
2023-03-30 | MSV000091594 | MassIVE
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Project description:This Dataset goes alongside the 2023 manuscript:
Novel perfluoroalkyl substances (PFAS) discovered in whole blood using automated non-targeted analysis of dried blood spots
by
Jeremy P. Koelmel, Elizabeth Z. Lin, Emily Parry, Paul Stelben, Emma E.Rennie, Krystal J.Godri Pollitt
A small subset of per- and polyfluoroalkyl substances (PFAS) are routinely screened in human blood. These compounds generally explain <50 percent of the total PFAS in human blood. The percentage of known PFAS in human blood has been decreasing as replacement PFAS and more complex PFAS chemistries are introduced to the market. Most of these novel PFAS have not been previous identified. Non-targeted methods are required to characterize this dark matter PFAS. Our objective was to apply non-targeted PFAS analysis to human blood to gain an understanding about the sources, concentrations, and toxicity of these compounds. A high-resolution tandem mass spectrometry (HRMS) and software workflow for PFAS characterization in dried blood spots is reported. Dried blood spots are a less invasive collection technique compared to venous blood draws, allowing collection from vulnerable populations. Biorepositories of archived dried blood spots are available internationally from newborns and present opportunities to study prenatal exposure to PFAS. In this study, dried blood spot cards were analyzed using iterative MS/MS by liquid chromatography HRMS. Data processing was conducted using FluoroMatch Suite including a visualizer tool that presents homologous series, retention time vs m/z plots, MS/MS spectra, feature tables, annotations, and fragments for fragment screening. The researcher performing data-processing and annotation was blinded to the fact that standards were spiked in, and was able to annotated 95 percent of standards spiked on dried blood spot samples, signifying a low false negative rate using FluoroMatch Suite. A total of 28 PFAS (20 standards and 4 exogenous compounds) were detected across five homologous series with Schymanski Level 2 confidence. Of these four, 3 were perfluoroalkyl ether carboxylic acids (PFECA), a chemical class of PFAS which is increasingly being detected in environmental and biological matrices but is not currently screened in most targeted analyses. A further 86 potential PFAS were detected using fragment screening. PFAS are extremely persistent and widespread yet remain largely unregulated. Our findings will contribute to an improved an understanding of exposures. Application of these methods in environmental epidemiology studies have the potential to inform policy with regards to PFAS monitoring, regulation, and individual-level mitigation strategies.
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Project description:This dataset contains the .raw files (PFAS analyzed in extracts from MSW leachate and foam from agitated leachate). It also contains the first release of the FluoroMatch software. This dataset is associated with the manuscript: "Towards comprehensive PFAS annotation using FluoroMatch Software and Intelligent LC-HRMS/MS Acquisition Methods "<br></br>
The latest version of the FluoroMatch software can be found at: <br></br>
innovativeomics.com<br></br>
Thousands of per- and polyfluoroalkyl substances (PFAS) exist in the environment which pose a potential health hazard. Suspect and non-target screening with liquid chromatography (LC) high-resolution tandem mass spectrometry (HRMS/MS) can be used for comprehensive characterization of PFAS. However, to date, no automated PFAS data analysis software exists to mine these extensive datasets. Therefore, we introduce FluoroMatch, which automates file conversion (vendor neutral), peak picking, blank feature filtering, PFAS annotation based on precursor and fragment masses, and annotation ranking. The software library currently contains ~7,000 PFAS fragmentation patterns based on rules derived from standards and literature and the software automates a process for users to add additional compounds. The use of intelligent data-acquisition methods (specifically iterative exclusion) nearly doubled the number of annotations. Software application is demonstrated by examining partitioning of PFAS into the foam phase of agitated landfill leachate, which may serve as mechanism for removal of PFAS from waste streams. FluoroMatch had wide coverage, returning 27 PFAS annotations for landfill leachate samples, explaining 75% of the all-ion fragmentation CF2 related fragments.
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***The license included with this dataset only applies to the .raw files, not to the software.
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