FluoroMatch 2.0-making automated and comprehensive non-targeted PFAS annotation a reality
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).
Complete Metadata
| accessLevel | public |
|---|---|
| bureauCode |
[
"020:00"
]
|
| contactPoint |
{
"fn": "Antony Williams",
"hasEmail": "mailto:williams.antony@epa.gov"
}
|
| description | 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). |
| distribution |
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"title": "https://innovativeomics.com/software/fluoromatch-flow-covers-entire-pfas-workflow/",
"accessURL": "https://innovativeomics.com/software/fluoromatch-flow-covers-entire-pfas-workflow/"
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"title": "2020_01_08_AFFF_Manual.xlsx",
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|
| identifier | https://doi.org/10.23719/1528504 |
| keyword |
[
"Aqueous Film Forming Foam",
"Liquid Chromatography",
"PFAS",
"mass spectrometry",
"non-targeted analysis",
"software"
]
|
| license | https://pasteur.epa.gov/license/sciencehub-license-non-epa-generated.html |
| modified | 2021-05-20 |
| programCode |
[
"020:000"
]
|
| publisher |
{
"name": "U.S. EPA Office of Research and Development (ORD)",
"subOrganizationOf": {
"name": "U.S. Environmental Protection Agency",
"subOrganizationOf": {
"name": "U.S. Government"
}
}
}
|
| references |
[
"https://doi.org/10.1007/s00216-021-03392-7"
]
|
| rights |
null
|
| title | FluoroMatch 2.0-making automated and comprehensive non-targeted PFAS annotation a reality |
