FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility Spectrometry
Per- and polyfluoroalkyl substances (PFASs) are often present in complex mixtures at trace levels in environmental samples, posing difficulties for analytical chemists. Ion mobility offers highly replicable identifiers, enabling the use of community-based libraries for PFAS annotation in nontargeted...
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2025
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| _version_ | 1852021864052817920 |
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| author | Rachel Smolinski (19500923) |
| author2 | Jeremy P. Koelmel (4635448) Paul Stelben (20458893) David Weil (20935403) David Godri (17621259) David Schiessel (17621269) Michael Kummer (17048665) Sarah M. Stow (1317921) Sheher Mohsin (20935406) Lauren Royer (19231585) Alan McKenzie-Coe (20935409) Thomas Lubinsky (20935412) Daniel DeBord (10326810) Olivier Chevallier (5200709) Emma E. Rennie (2324062) Krystal J. Godri Pollitt (3877819) Carrie McDonough (17786151) |
| author2_role | author author author author author author author author author author author author author author author author |
| author_facet | Rachel Smolinski (19500923) Jeremy P. Koelmel (4635448) Paul Stelben (20458893) David Weil (20935403) David Godri (17621259) David Schiessel (17621269) Michael Kummer (17048665) Sarah M. Stow (1317921) Sheher Mohsin (20935406) Lauren Royer (19231585) Alan McKenzie-Coe (20935409) Thomas Lubinsky (20935412) Daniel DeBord (10326810) Olivier Chevallier (5200709) Emma E. Rennie (2324062) Krystal J. Godri Pollitt (3877819) Carrie McDonough (17786151) |
| author_role | author |
| dc.creator.none.fl_str_mv | Rachel Smolinski (19500923) Jeremy P. Koelmel (4635448) Paul Stelben (20458893) David Weil (20935403) David Godri (17621259) David Schiessel (17621269) Michael Kummer (17048665) Sarah M. Stow (1317921) Sheher Mohsin (20935406) Lauren Royer (19231585) Alan McKenzie-Coe (20935409) Thomas Lubinsky (20935412) Daniel DeBord (10326810) Olivier Chevallier (5200709) Emma E. Rennie (2324062) Krystal J. Godri Pollitt (3877819) Carrie McDonough (17786151) |
| dc.date.none.fl_str_mv | 2025-03-26T02:36:13Z |
| dc.identifier.none.fl_str_mv | 10.1021/acs.est.4c13846.s002 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/dataset/FluoroMatch_IM_An_Interactive_Software_for_PFAS_Analysis_by_Ion_Mobility_Spectrometry/28665677 |
| dc.rights.none.fl_str_mv | CC BY-NC 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Biochemistry Cell Biology Inorganic Chemistry Space Science Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified standard mix showed resolution mass spectrometry mass defect filtering homologous series detection false positive rate limited software exists 194 pfas ions accurate mass matching real wastewater samples wastewater samples interactive software pfas annotation pfas analysis environmental samples trace levels targeted approach targeted annotations study demonstrates source tool rapid annotation prepared mixture posing difficulties polyfluoroalkyl substances often present nontargeted analysis neutral open n </ free vendor formula prediction features included continuously expanded complex mixtures based libraries analytical chemists |
| dc.title.none.fl_str_mv | FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility Spectrometry |
| dc.type.none.fl_str_mv | Dataset info:eu-repo/semantics/publishedVersion dataset |
| description | Per- and polyfluoroalkyl substances (PFASs) are often present in complex mixtures at trace levels in environmental samples, posing difficulties for analytical chemists. Ion mobility offers highly replicable identifiers, enabling the use of community-based libraries for PFAS annotation in nontargeted analysis. Currently, limited software exists to leverage the capabilities of liquid chromatography ion mobility high-resolution mass spectrometry (LC-IM-HRMS) for nontargeted analysis. FluoroMatch IM is a free vendor-neutral open-source tool for rapid annotation of PFASs in LC-IM-HRMS datasets. Annotation algorithms include collision cross-section (CCS) matching, formula prediction, homologous series detection, mass defect filtering, and accurate mass matching with a database of 194 PFAS ions that can be continuously expanded by the community. Results from FluoroMatch IM were compared to a targeted approach with a laboratory-prepared mixture of 63 PFASs and real wastewater samples. A nontarget workflow incorporating FluoroMatch IM revealed additional likely PFASs (<i>n</i> = 16) while confirming most targeted annotations (11/12) in wastewater samples. Validation of the standard mix showed a low false negative rate of 5% and a 5% false positive rate for features included in the CCS library, with a 0% false positive rate for features assigned confident scores. This study demonstrates the promise of FluoroMatch IM for streamlining PFAS analysis workflows. |
| eu_rights_str_mv | openAccess |
| id | Manara_6d7b89d43d77f9f162cdfd6c0a8043db |
| identifier_str_mv | 10.1021/acs.est.4c13846.s002 |
| network_acronym_str | Manara |
| network_name_str | ManaraRepo |
| oai_identifier_str | oai:figshare.com:article/28665677 |
| publishDate | 2025 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY-NC 4.0 |
| spelling | FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility SpectrometryRachel Smolinski (19500923)Jeremy P. Koelmel (4635448)Paul Stelben (20458893)David Weil (20935403)David Godri (17621259)David Schiessel (17621269)Michael Kummer (17048665)Sarah M. Stow (1317921)Sheher Mohsin (20935406)Lauren Royer (19231585)Alan McKenzie-Coe (20935409)Thomas Lubinsky (20935412)Daniel DeBord (10326810)Olivier Chevallier (5200709)Emma E. Rennie (2324062)Krystal J. Godri Pollitt (3877819)Carrie McDonough (17786151)BiochemistryCell BiologyInorganic ChemistrySpace ScienceBiological Sciences not elsewhere classifiedChemical Sciences not elsewhere classifiedstandard mix showedresolution mass spectrometrymass defect filteringhomologous series detectionfalse positive ratelimited software exists194 pfas ionsaccurate mass matchingreal wastewater sampleswastewater samplesinteractive softwarepfas annotationpfas analysisenvironmental samplestrace levelstargeted approachtargeted annotationsstudy demonstratessource toolrapid annotationprepared mixtureposing difficultiespolyfluoroalkyl substancesoften presentnontargeted analysisneutral openn </free vendorformula predictionfeatures includedcontinuously expandedcomplex mixturesbased librariesanalytical chemistsPer- and polyfluoroalkyl substances (PFASs) are often present in complex mixtures at trace levels in environmental samples, posing difficulties for analytical chemists. Ion mobility offers highly replicable identifiers, enabling the use of community-based libraries for PFAS annotation in nontargeted analysis. Currently, limited software exists to leverage the capabilities of liquid chromatography ion mobility high-resolution mass spectrometry (LC-IM-HRMS) for nontargeted analysis. FluoroMatch IM is a free vendor-neutral open-source tool for rapid annotation of PFASs in LC-IM-HRMS datasets. Annotation algorithms include collision cross-section (CCS) matching, formula prediction, homologous series detection, mass defect filtering, and accurate mass matching with a database of 194 PFAS ions that can be continuously expanded by the community. Results from FluoroMatch IM were compared to a targeted approach with a laboratory-prepared mixture of 63 PFASs and real wastewater samples. A nontarget workflow incorporating FluoroMatch IM revealed additional likely PFASs (<i>n</i> = 16) while confirming most targeted annotations (11/12) in wastewater samples. Validation of the standard mix showed a low false negative rate of 5% and a 5% false positive rate for features included in the CCS library, with a 0% false positive rate for features assigned confident scores. This study demonstrates the promise of FluoroMatch IM for streamlining PFAS analysis workflows.2025-03-26T02:36:13ZDatasetinfo:eu-repo/semantics/publishedVersiondataset10.1021/acs.est.4c13846.s002https://figshare.com/articles/dataset/FluoroMatch_IM_An_Interactive_Software_for_PFAS_Analysis_by_Ion_Mobility_Spectrometry/28665677CC BY-NC 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/286656772025-03-26T02:36:13Z |
| spellingShingle | FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility Spectrometry Rachel Smolinski (19500923) Biochemistry Cell Biology Inorganic Chemistry Space Science Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified standard mix showed resolution mass spectrometry mass defect filtering homologous series detection false positive rate limited software exists 194 pfas ions accurate mass matching real wastewater samples wastewater samples interactive software pfas annotation pfas analysis environmental samples trace levels targeted approach targeted annotations study demonstrates source tool rapid annotation prepared mixture posing difficulties polyfluoroalkyl substances often present nontargeted analysis neutral open n </ free vendor formula prediction features included continuously expanded complex mixtures based libraries analytical chemists |
| status_str | publishedVersion |
| title | FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility Spectrometry |
| title_full | FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility Spectrometry |
| title_fullStr | FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility Spectrometry |
| title_full_unstemmed | FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility Spectrometry |
| title_short | FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility Spectrometry |
| title_sort | FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility Spectrometry |
| topic | Biochemistry Cell Biology Inorganic Chemistry Space Science Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified standard mix showed resolution mass spectrometry mass defect filtering homologous series detection false positive rate limited software exists 194 pfas ions accurate mass matching real wastewater samples wastewater samples interactive software pfas annotation pfas analysis environmental samples trace levels targeted approach targeted annotations study demonstrates source tool rapid annotation prepared mixture posing difficulties polyfluoroalkyl substances often present nontargeted analysis neutral open n </ free vendor formula prediction features included continuously expanded complex mixtures based libraries analytical chemists |