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FluoroMatch 2.0-making automated and comprehensive non-targeted PFAS annotation a reality

Metadata Updated: February 10, 2023

Data for "Koelmel JP, Stelben P, McDonough CA, Dukes DA, Aristizabal-Henao JJ, Nason SL, Li Y, Sternberg S, Lin E, Beckmann M, Williams AJ, Draper J, Finch JP, Munk JK, Deigl C, Rennie EE, Bowden JA, Godri Pollitt KJ. FluoroMatch 2.0-making automated and comprehensive non-targeted PFAS annotation a reality. Anal Bioanal Chem. 2022 Jan;414(3):1201-1215. doi: 10.1007/s00216-021-03392-7. Epub 2021 May 20. PMID: 34014358.". Portions of this dataset are inaccessible because: The link provided by UCSD doesn't seem to be working. They can be accessed through the following means: Contact Jeremy Koelmel at Yale University, jeremykoelmel@innovativeomics.com. Format: The final annotated excel sheets with feature intensities, annotations, homologous series groupings, etc., are available as a supplemental excel file with the online version of this manuscript. The raw Agilent “.d” files can be downloaded at: ftp://massive.ucsd.edu/MSV000086811/updates/2021-02-05_jeremykoelmel_e5b21166/raw/McDonough_AFFF_3M_ddMS2_Neg.zip

(Note use Google Chrome or Firefox, Microsoft Edge and certain other browsers are unable to download from an ftp link).

This dataset is associated with the following publication: Koelmel, J.P., P. Stelben, C.A. McDonough, D.A. Dukes, J.J. Aristizabal-Henao, S.L. Nason, Y. Li, S. Sternberg, E. Lin, M. Beckmann, A. Williams, J. Draper, J. Finch, J.K. Munk, C. Deigl, E. Rennie, J.A. Bowden, and K.J. Godri Pollitt. FluoroMatch 2.0—making automated and comprehensive non-targeted PFAS annotation a reality. Analytical and Bioanalytical Chemistry. Springer, New York, NY, USA, 414(3): 1201-1215, (2022).

Access & Use Information

Public: This dataset is intended for public access and use. License: See this page for license information.

Downloads & Resources

References

https://doi.org/10.1007/s00216-021-03392-7

Dates

Metadata Created Date February 10, 2023
Metadata Updated Date February 10, 2023

Metadata Source

Harvested from EPA ScienceHub

Additional Metadata

Resource Type Dataset
Metadata Created Date February 10, 2023
Metadata Updated Date February 10, 2023
Publisher U.S. EPA Office of Research and Development (ORD)
Maintainer
Identifier https://doi.org/10.23719/1528504
Data Last Modified 2021-05-20
Public Access Level public
Bureau Code 020:00
Schema Version https://project-open-data.cio.gov/v1.1/schema
Harvest Object Id 95cb20ca-285a-47bb-a5bb-ddb23535a57f
Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
Harvest Source Title EPA ScienceHub
License https://pasteur.epa.gov/license/sciencehub-license-non-epa-generated.html
Program Code 020:000
Publisher Hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
Related Documents https://doi.org/10.1007/s00216-021-03392-7
Source Datajson Identifier True
Source Hash 4ebe06335d47e29fbdaf681a51c723f54728673f
Source Schema Version 1.1

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