This readme.txt file was generated by Sarah Pati ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset Comprehensive screening of quaternary ammonium surfactants and ionic liquids in wastewater effluents and lake sediments 2. Author Information Principal Investigator Contact Information Name: William A. Arnold Institution: University of Minnesota Address: Civil Engineering, 500 Pillsbury Drive E SE, Minneapolis MN 55455 Email: arnol032@umn.edu ORCID: 0000-0003-0814-5469 Associate or Co-investigator Contact Information Name: Sarah G. Pati Institution: University of Minnesota Address: Civil Engineering, 500 Pillsbury Drive E SE, Minneapolis MN 55455 Email: spati@umn.edu ORCID: 0000-0001-8170-4074 3. Date of data collection (single date, range, approximate date) 2018-11-01 to 2019-02-01 4. Geographic location of data collection (where was data collected?): Lake Pepin, MN: 44.49975; -92.29417 Duluth Harbor: 46.732783, -92.065333 Little Wilson Lake, MN: 47.656138, -91.067905 Lake Winona, MN: 45.87501, -95.40402; 45.87219, -95.40524; 45.87740, -95.39924; 45.88030, -95.39468; 45.88293, -95.38963; 45.88477, -95.38699 5. Information about funding sources that supported the collection of the data: This work was supported by the Minnesota Environment and Natural Resources Trust Fund as recommended by the Legislative-Citizen Commission on Minnesota Resources (LCCMR). -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: Attribution-NonCommercial-NoDerivs 3.0 United States 2. Links to publications that cite or use the data: Pati, Sarah G.; Arnold, William A. (2020). Comprehensive screening of quaternary ammonium surfactants and ionic liquids in wastewater effluents and lake sediments. Environ. Sci.: Processes Impacts, doi: 10.1039/C9EM00554D 3. Links to other publicly accessible locations of the data: 4. Links/relationships to ancillary data sets: 5. Was data derived from another source? If yes, list source(s): 6. Recommended citation for the data: Pati, Sarah G.; Arnold, William A. (2019). Comprehensive screening of quaternary ammonium surfactants and ionic liquids in wastewater effluents and lake sediments. Retrieved from the Data Repository for the University of Minnesota. --------------------- DATA & FILE OVERVIEW --------------------- 1. File List A. Filename: QAC_Wastewater_Effluents.xlsx Short description: Concentrations of quaternary ammonium compounds in 13 wastewater effluent samples. .xlsx copy of the file contains 5 sheets: “abbreviations”, “LC-HRAM-MS raw data”, “DADMACs & ATMACs”, “BACs & others”, and “ILs”. The sheet “abbreviations” provides definitions for all abbreviations detailed in the workbook. Raw Data has instances of repeated Sample IDs. IDs repeat due to repeat measurements of the same sample (standard), which typically leads to variations in results (peak area). Other information contained in this workbook: instrument used for analysis, dates of analysis, and data finalized date. B. Filename: QAC_LakePepin_SedimentCore.xlsx Short description: Concentrations and accumulation rates of quaternary ammonium compounds in Lake Pepin. .xlsx copy of the file contains 4 sheets: “abbreviations”, “LC-HRAM-MS raw data”, “DADMACs_ATMACs”, and “BACs_others”. The sheet “abbreviations” provides definitions for all abbreviations detailed in the workbook. Raw Data has instances of repeated Sample IDs. IDs repeat due to repeat measurements of the same sample (standard), which typically leads to variations in results (peak area). Other information contained in this workbook: instrument used for analysis, dates of analysis, data finalized date, maps of area, core collected date, and GPS coordinates. C. Filename: QAC_LakeWinona_SedimentCore.xlsx Short description: Concentrations and accumulation rates of quaternary ammonium compounds in Lake Winona. .xlsx copy of the file contains 4 sheets: “abbreviations”, “LC-HRAM-MS raw data”, “DADMACs_ATMACs”, and “BACs_others”. The sheet “abbreviations” provides definitions for all abbreviations detailed in the workbook. Raw Data has instances of repeated Sample IDs. IDs repeat due to repeat measurements of the same sample (standard), which typically leads to variations in results (peak area). Other information contained in this workbook: instrument used for analysis, dates of analysis, data finalized date, maps of area, core collected date, and GPS coordinates. D. Filename: QAC_DuluthHarbor_SedimentCore.xlsx Short description: Concentrations and accumulation rates of quaternary ammonium compounds in Duluth Harbor. .xlsx copy of the file contains 4 sheets: “abbreviations”, “LC-HRAM-MS raw data”, “DADMACs_ATMACs”, and “BACs_others”. The sheet “abbreviations” provides definitions for all abbreviations detailed in the workbook. Raw Data has instances of repeated Sample IDs. IDs repeat due to repeat measurements of the same sample (standard), which typically leads to variations in results (peak area). Other information contained in this workbook: instrument used for analysis, dates of analysis, data finalized date, maps of area, core collected date, and GPS coordinates. E. Filename: QAC_LittleWilsonLake_SedimentCore.xlsx Short description: Concentrations and accumulation rates of quaternary ammonium compounds in Little Wilson Lake. .xlsx copy of the file contains 5 sheets: “abbreviations”, “LC-HRAM-MS raw data (1)”, “LC-HRAM-MS raw data (2)”, “DADMACs_ATMACs”, and “BACs_others”. The sheet “abbreviations” provides definitions for all abbreviations detailed in the workbook. Raw Data has instances of repeated Sample IDs. IDs repeat due to repeat measurements of the same sample (standard), which typically leads to variations in results (peak area). Other information contained in this workbook: instrument used for analysis, dates of analysis, data finalized date, maps of area, core collected date, and GPS coordinates. F. Filename: QAC_LakeWinona_SurfaceSediment.xlsx Short description: Concentrations of quaternary ammonium compounds in Lake Winona surface sediment samples. .xlsx copy of the file contains 4 sheets: “abbreviations”, “LC-HRAM-MS raw data”, “DADMACs_ATMACs”, and “BACs_others”. The sheet “abbreviations” provides definitions for all abbreviations detailed in the workbook. Raw Data has instances of repeated Sample IDs. IDs repeat due to repeat measurements of the same sample (standard), which typically leads to variations in results (peak area). Other information contained in this workbook: instrument used for analysis, dates of analysis, data finalized date, collected date, and GPS coordinates. G. Filename: Archival QAC Data.zip Short description: Files A-F in archival format .csv 2. Relationship between files: 3. Additional information: 4. Are there multiple versions of the dataset? yes/no If yes, list versions: Name of file that was updated: i. Why was the file updated? ii. When was the file updated? Name of file that was updated: i. Why was the file updated? ii. When was the file updated? -------------------------- METHODOLOGICAL INFORMATION -------------------------- 1. Description of methods used for collection/generation of data: For more in-depth description of methodology, please see forthcoming publication. Instruments used are detailed in workbooks. 2. Methods for processing the data: 3. Instrument used for analysis: Thermo LTQ-Orbitrap Velos high resolution/accurate mass mass spectrometer (LC-HRAM-MS) @ UMN Masonic Cancer 4. Standards and calibration information, if appropriate: 5. Environmental/experimental conditions: 6. Describe any quality-assurance procedures performed on the data: 7. People involved with sample collection, processing, analysis and/or submission: ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: QAC_Wastewater_Effluents.xlsx ----------------------------------------- 1. Number of variables: 48 2. Number of cases/rows: abbreviations: 30 rows LC-HRAM-MS raw data: 55 rows DADMACs & ATMACs: 259 rows BACs & others: 259 rows ILs: 259 rows 3. Missing data codes: N/A 4. Variable List: The following were taken from the sheet “abbreviations” in the workbook. 1. C2-TAA: tetraethylammonium 2. C3-TAA: tetrapropylammonium 3. C4-TAA: tetrabutylammonium 4. C6-TAA: tetrahexylammonium 5. C8-TAA: tetraoctylammonium 6. C10-ATMA-d9: decyltrimethylammonium-d9 7. C14-BAC-d7: tetradecyldimethylbenzylammonium-d7 8. C2-IMI: 1-ethyl-3-methylimidazolium 9. C4-IMI: 1-butyl-3-methylimidazolium 10. C4-PYR: 1-butylpyridinium 11. C4-MPY: 1-butyl-1-methylpyrrolidinium 12. C4-PIP: 1-butyl-1-methylpiperidinium 13. C6-IMI: 1-hexyl-3-methylimidazolium 14. C8-IMI: 1-octyl-3-methylimidazolium 15. C10-IMI: 1-decyl-3-methylimidazolium 16. C10-ATMA: decyltrimethylammonium 17. C10-BAC: decyldimethylbenzylammonium 18. C12-ATMA: dodecyltrimethylammonium 19. C12-BAC: dodecyldimethylbenzylammonium 20. C12-DADMA: didodecyldimethylammonium 21. C14-ATMA: tetradecyltrimethylammonium 22. C14-BAC: tetradecyldimethylbenzylammonium 23. C16-DADMA: dihexadecyldimethylammonium 24. C16-PYR: 1-hexadecylpyridinium 25. C18-ATMA: octadecyltrimethylammonium 26. C18-BAC: octadecyldimethylbenzylammonium 27. C18-DADMA: dioctadecyldimethylammonium 28. BZT: benzethonium 29. DMP: domiphen 30. ISTD: internal standards 31. LOD: limit of detection 32. LOQ: limit of quantificaiton 33. SGs: surrogates 34. PA: peak area 35. PAR: peak area ratio 36. RF: response factor 37. CF: correction factor 38. LC-HRAM-MS: liquid chromatography high resolution/accurate mass mass spectrometer 39. RT: retention time 40. MB: method blank 41. ND: non-detect 42. m/z: mass-to-charge ratio 43. ILs: ionic liquids 44. ATMACs: alkyltrimethylammonium compounds 45. BACs: benzylalkyldimethylammonium compounds 46. DADMACs: dialkyldimethylammonium compounds 47. n.a.: not applicable 48. Sample ID ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: QAC_LakePepin_SedimentCore.xlsx ----------------------------------------- 1. Number of variables: 39 2. Number of cases/rows: abbreviations: 21 rows LC-HRAM-MS raw data: 42 rows DADMACs_ATMACs: 205 rows BACs_others: 205 rows 3. Missing data codes: N/A 4. Variable List: The following were taken from the sheet “abbreviations” in the workbook. 1. C3-TAA: tetrapropylammonium 2. C4-TAA: tetrabutylammonium 3. C6-TAA: tetrahexylammonium 4. C8-TAA: tetraoctylammonium 5. C10-ATMA-d9: decyltrimethylammonium-d9 6. C14-BAC-d7: tetradecyldimethylbenzylammonium-d7 7. C10-ATMA: decyltrimethylammonium 8. C10-BAC: decyldimethylbenzylammonium 9. C12-ATMA: dodecyltrimethylammonium 10. C12-BAC: dodecyldimethylbenzylammonium 11. C12-DADMA: didodecyldimethylammonium 12. C14-ATMA: tetradecyltrimethylammonium 13. C14-BAC: tetradecyldimethylbenzylammonium 14. C16-DADMA: dihexadecyldimethylammonium 15. C16-PYR: 1-hexadecylpyridinium 16. C18-ATMA: octadecyltrimethylammonium 17. C18-BAC: octadecyldimethylbenzylammonium 18. C18-DADMA: dioctadecyldimethylammonium 19. BZT: benzethonium 20. DMP: domiphen 21. LP: Lake Pepin 22. ISTD: internal standards 23. LOD: limit of detection 24. LOQ: limit of quantificaiton 25. SGs: surrogates 26. PA: peak area 27. PAR: peak area ratio 28. RF: response factor 29. CF: correction factor 30. LC-HRAM-MS: liquid chromatography high resolution/accurate mass mass spectrometer 31. RT: retention time 32. MB: method blank 33. ND: non-detect 34. m/z: mass-to-charge ratio 35. ATMACs: alkyltrimethylammonium compounds 36. BACs: benzylalkyldimethylammonium compounds 37. DADMACs: dialkyldimethylammonium compounds 38. n.a.: not applicable 39. Sample ID ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: QAC_LakeWinona_SedimentCore.xlsx ----------------------------------------- 1. Number of variables: 39 2. Number of cases/rows: abbreviations: 21 rows LC-HRAM-MS raw data: 49 rows DADMACs_ATMACs: 237 rows BACs_others: 237 rows 3. Missing data codes: N/A 4. Variable List: The following were taken from the sheet “abbreviations” in the workbook. 1. C3-TAA: tetrapropylammonium 2. C4-TAA: tetrabutylammonium 3. C6-TAA: tetrahexylammonium 4. C8-TAA: tetraoctylammonium 5. C10-ATMA-d9: decyltrimethylammonium-d9 6. C14-BAC-d7: tetradecyldimethylbenzylammonium-d7 7. C10-ATMA: decyltrimethylammonium 8. C10-BAC: decyldimethylbenzylammonium 9. C12-ATMA: dodecyltrimethylammonium 10. C12-BAC: dodecyldimethylbenzylammonium 11. C12-DADMA: didodecyldimethylammonium 12. C14-ATMA: tetradecyltrimethylammonium 13. C14-BAC: tetradecyldimethylbenzylammonium 14. C16-DADMA: dihexadecyldimethylammonium 15. C16-PYR: 1-hexadecylpyridinium 16. C18-ATMA: octadecyltrimethylammonium 17. C18-BAC: octadecyldimethylbenzylammonium 18. C18-DADMA: dioctadecyldimethylammonium 19. BZT: benzethonium 20. DMP: domiphen 21. LW: Lake Winona 22. ISTD: internal standards 23. LOD: limit of detection 24. LOQ: limit of quantificaiton 25. SGs: surrogates 26. PA: peak area 27. PAR: peak area ratio 28. RF: response factor 29. CF: correction factor 30. LC-HRAM-MS: liquid chromatography high resolution/accurate mass mass spectrometer 31. RT: retention time 32. MB: method blank 33. ND: non-detect 34. m/z: mass-to-charge ratio 35. ATMACs: alkyltrimethylammonium compounds 36. BACs: benzylalkyldimethylammonium compounds 37. DADMACs: dialkyldimethylammonium compounds 38. n.a.: not applicable 39. Sample ID ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: QAC_DuluthHarbor_SedimentCore.xlsx ----------------------------------------- 1. Number of variables: 39 2. Number of cases/rows: abbreviations: 21 rows LC-HRAM-MS raw data: 51 rows DADMACs_ATMACs: 214 rows BACs_others: 214 rows 3. Missing data codes: N/A 4. Variable List: The following were taken from the sheet “abbreviations” in the workbook. 1. C3-TAA: tetrapropylammonium 2. C4-TAA: tetrabutylammonium 3. C6-TAA: tetrahexylammonium 4. C8-TAA: tetraoctylammonium 5. C10-ATMA-d9: decyltrimethylammonium-d9 6. C14-BAC-d7: tetradecyldimethylbenzylammonium-d7 7. C10-ATMA: decyltrimethylammonium 8. C10-BAC: decyldimethylbenzylammonium 9. C12-ATMA: dodecyltrimethylammonium 10. C12-BAC: dodecyldimethylbenzylammonium 11. C12-DADMA: didodecyldimethylammonium 12. C14-ATMA: tetradecyltrimethylammonium 13. C14-BAC: tetradecyldimethylbenzylammonium 14. C16-DADMA: dihexadecyldimethylammonium 15. C16-PYR: 1-hexadecylpyridinium 16. C18-ATMA: octadecyltrimethylammonium 17. C18-BAC: octadecyldimethylbenzylammonium 18. C18-DADMA: dioctadecyldimethylammonium 19. BZT: benzethonium 20. DMP: domiphen 21. DH: Duluth Harbor 22. ISTD: internal standards 23. LOD: limit of detection 24. LOQ: limit of quantificaiton 25. SGs: surrogates 26. PA: peak area 27. PAR: peak area ratio 28. RF: response factor 29. CF: correction factor 30. LC-HRAM-MS: liquid chromatography high resolution/accurate mass mass spectrometer 31. RT: retention time 32. MB: method blank 33. ND: non-detect 34. m/z: mass-to-charge ratio 35. ATMACs: alkyltrimethylammonium compounds 36. BACs: benzylalkyldimethylammonium compounds 37. DADMACs: dialkyldimethylammonium compounds 38. n.a.: not applicable 39. Sample ID ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: QAC_LittleWilsonLake_SedimentCore.xlsx ----------------------------------------- 1. Number of variables: 39 2. Number of cases/rows: abbreviations: 21 rows LC-HRAM-MS raw data (1): 25 rows LC-HRAM-MS raw data (2): 33 rows DADMACs_ATMACs: 172 rows BACs_others: 172 rows 3. Missing data codes: N/A 4. Variable List: The following were taken from the sheet “abbreviations” in the workbook. 1. C3-TAA: tetrapropylammonium 2. C4-TAA: tetrabutylammonium 3. C6-TAA: tetrahexylammonium 4. C8-TAA: tetraoctylammonium 5. C10-ATMA-d9: decyltrimethylammonium-d9 6. C14-BAC-d7: tetradecyldimethylbenzylammonium-d7 7. C10-ATMA: decyltrimethylammonium 8. C10-BAC: decyldimethylbenzylammonium 9. C12-ATMA: dodecyltrimethylammonium 10. C12-BAC: dodecyldimethylbenzylammonium 11. C12-DADMA: didodecyldimethylammonium 12. C14-ATMA: tetradecyltrimethylammonium 13. C14-BAC: tetradecyldimethylbenzylammonium 14. C16-DADMA: dihexadecyldimethylammonium 15. C16-PYR: 1-hexadecylpyridinium 16. C18-ATMA: octadecyltrimethylammonium 17. C18-BAC: octadecyldimethylbenzylammonium 18. C18-DADMA: dioctadecyldimethylammonium 19. BZT: benzethonium 20. DMP: domiphen 21. LWL: Little Wilson Lake 22. ISTD: internal standards 23. LOD: limit of detection 24. LOQ: limit of quantificaiton 25. SGs: surrogates 26. PA: peak area 27. PAR: peak area ratio 28. RF: response factor 29. CF: correction factor 30. LC-HRAM-MS: liquid chromatography high resolution/accurate mass mass spectrometer 31. RT: retention time 32. MB: method blank 33. ND: non-detect 34. m/z: mass-to-charge ratio 35. ATMACs: alkyltrimethylammonium compounds 36. BACs: benzylalkyldimethylammonium compounds 37. DADMACs: dialkyldimethylammonium compounds 38. n.a.: not applicable 39. Sample ID ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: QAC_LakeWinona_SurfaceSediment.xlsx ----------------------------------------- 1. Number of variables: 40 2. Number of cases/rows: abbreviations: 21 rows LC-HRAM-MS raw data: 38 rows DADMACs_ATMACs: 149 rows BACs_others: 149 rows 3. Missing data codes: N/A 4. Variable List: The following were taken from the sheet “abbreviations” in the workbook. 1. C3-TAA: tetrapropylammonium 2. C4-TAA: tetrabutylammonium 3. C6-TAA: tetrahexylammonium 4. C8-TAA: tetraoctylammonium 5. C10-ATMA-d9: decyltrimethylammonium-d9 6. C14-BAC-d7: tetradecyldimethylbenzylammonium-d7 7. C10-ATMA: decyltrimethylammonium 8. C10-BAC: decyldimethylbenzylammonium 9. C12-ATMA: dodecyltrimethylammonium 10. C12-BAC: dodecyldimethylbenzylammonium 11. C12-DADMA: didodecyldimethylammonium 12. C14-ATMA: tetradecyltrimethylammonium 13. C14-BAC: tetradecyldimethylbenzylammonium 14. C16-DADMA: dihexadecyldimethylammonium 15. C16-PYR: 1-hexadecylpyridinium 16. C18-ATMA: octadecyltrimethylammonium 17. C18-BAC: octadecyldimethylbenzylammonium 18. C18-DADMA: dioctadecyldimethylammonium 19. BZT: benzethonium 20. DMP: domiphen 21. LW: Lake Winona 22. ISTD: internal standards 23. LOD: limit of detection 24. LOQ: limit of quantificaiton 25. SGs: surrogates 26. PA: peak area 27. PAR: peak area ratio 28. RF: response factor 29. CF: correction factor 30. LC-HRAM-MS: liquid chromatography high resolution/accurate mass mass spectrometer 31. RT: retention time 32. MB: method blank 33. ND: non-detect 34. m/z: mass-to-charge ratio 35. ATMACs: alkyltrimethylammonium compounds 36. BACs: benzylalkyldimethylammonium compounds 37. DADMACs: dialkyldimethylammonium compounds 38. n.a.: not applicable 39. WWTP: wastewater treatment plant 40. Sample ID