This readme file was generated on 2026-07-10 by Polly Grundy Version history: This is version 2 of this README file Accompanies version 2 of the dataset Results_Grundy_Aliphatic Carbonyls GENERAL INFORMATION Title of Dataset: Results_Grundy_Aliphatic Carbonyls_v2 Author Name: Polly Grundy ORCID:0000-0003-4899-6954 Institution & Theme: Cranfield University, FEAS Address: Cranfield University, College Road, Cranfield, Bedfordshire, MK43 0AL, UK Email: polly.grundy@cranfield.ac.uk Author/Principal Investigator/Supervisor Information Name: Bruce Jefferson ORCID:0000-0003-4320-628X Institution & Theme: Cranfield University, FEAS Address: Cranfield University, College Road, Cranfield, Bedfordshire, MK43 0AL, UK Email: b.jefferson@cranfield.ac.uk Author/Principal Investigator/Supervisor Information Name: Peter Jarvis ORCID:0000-0003-2740-6740 Institution & Theme: Cranfield University, FEAS Address: Cranfield University, College Road, Cranfield, Bedfordshire, MK43 0AL, UK Email: p.jarvis@cranfield.ac.uk Author Information Name: Emma Goslan ORCID:0000-0003-0367-226X Institution & Theme: Cranfield University, FEAS Address: Cranfield University, College Road, Cranfield, Bedfordshire, MK43 0AL, UK Email: e.h.goslan@cranfield.ac.uk Date of data collection: 2023-09-07 to 2024-05-02 Geographic location of data collection: Environmental Analytical Facility, Cranfield University, College Road, Cranfield, Bedfordshire, MK43 0AL, UK Information about funding sources that supported the collection of the data: The work was supported by UK Water Industry Research Ltd. (UKWIR) and Engineering and Physical Sciences Research Council (EPSRC) through their funding of the Water Infrastructure and Resilience (WIRe) Centre for Doctoral Training [EP/S023666/1]. SHARING/ACCESS INFORMATION Licenses/restrictions placed on the data: Creative Commons Attribution No Derivatives 4.0 International Links to publications that cite or use the data: Grundy, P., Jarvis, P., Fawell, J., Campo, P., Goslan, E., Haley, J., & Jefferson, B. (2026). Exploration of how the molecular structure surrounding the β-dicarbonyl group impacts formation of brominated haloacetic acids. Environmental Science: Water Research & Technology, 12(6), 1855–1871. https://doi.org/10.1039/D5EW01262G Recommended citation for this dataset: Grundy, Polly; Goslan, Emma; Jarvis, Peter & Jefferson, Bruce. (2026). Exploration of how the molecular structure surrounding the β-dicarbonyl group impacts formation of brominated haloacetic acids - Data [Data set]. Zenodo. https://doi.org/10.57996/cran.ceres-2745 DATA & FILE OVERVIEW File List: Aliphatic Carbonyls_v2 Targeted Compounds_v2 File type: .csv Description: Disinfection By-Product Formation Potential (DBPFP) was obtained for the chlorination of twenty seven aliphatic carbonyl model compounds at two levels with bromide present. Further detailed data was collected for three selected compounds at varying concentration and bromide concentration. METHODOLOGICAL INFORMATION Laboratory Conditions: Chlorination at 10:1 molar ratio chlorine:model compound 24 hours 20 degrees C pH 7 maintained by 5mM phosphate buffer Concentration of model compound and bromide varied Analytical Procedures: Trihalomethanes (THMs) analysed by GC-ECD as per US EPA method 551.1 Haloacetic Acids (HAAs) analysed by LC-MS/MS as Grundy et al., H2Open Journal 7, 272–285. https://doi.org/10.2166/h2oj.2024.008 Quality assurance: Calibration curve covering reportable range, analytical blanks, chlorination blanks, spiked samples, triplicate experiments, calibration check standards DATA-SPECIFIC INFORMATION FOR: Aliphatic Carbonyls_v2 Number of variables: 27 aliphatic carbonyl model compounds, 2 bromide concentrations Number of cases/rows: 57 rows 60 columns Column headings are: Model Compound Concentration Model Compound, uM Concentration Bromide, uM Results [each DBP], ug/l Standard Deviation [each DBP], ug/l Results [each DBP], uM Calculated Mono/Di/Tri-brominated THM, uM Cl-THMFP, uM/mM Br-THMFP, uM/mM THMFP, uM/mM THMFP, ug/mgC THM BIF THM BSF MXAA, % by mol DXAA, % by mol TXAA, % by mol Cl-HAAFP, uM/mM Br-HAAFP, uM/mM HAAFP, uM/mM HAAFP, ug/mgC HAA BIF HAA BSF DBPFP, uM/mM DBPFP, ug/mgC DBP CIF DBP BIF DBP BSF DBP BSF DATA-SPECIFIC INFORMATION FOR: Targeted Compounds_v2 Number of variables: 3 aliphatic carbonyl model compounds, 8 compound concentrations, 8 bromide concentrations Number of cases/rows: 57 rows 40 columns Column headings are: Model Compound Concentration Model Compound, uM Concentration Bromide, uM Results [each DBP], ug/l Standard Deviation [each DBP], ug/l Results [each DBP], uM INFORMATION FOR ALL DATA FILES: Units: µg/l, micrograms per litre µM, micro mole µM/mM, micro mole DBP per milli mole of model compound µg/mgC, microgram DBP per milligram carbon in model compound % by mol, percent by mole of HAA species Abbreviations: BCAA, Bromochloroacetic acid; BDCAA, Bromodichloroacetic acid; BDCM, Bromodichloromethane; BIF, Bromine Incorporation Factor; Br-DBPs, Brominated DBPs; BSF, Bromine Substitution Factor; BUF, Bromine Utilisation Factor; CIF, Carbon Incorporation Factor; DBPs, Disinfection By-Products; DBAA, Dibromoacetic acid; DBCAA, Dibromochloroacetic acid; DCAA, Dichloroacetic acid; DBCM, Dibromochloromethane; DBPFP, DBP Formation Potential; DXAAs, Di-halogenated HAAs; FP, Formation Potential; HAAs, Haloacetic acids; MBAA, Monobromoacetic acid; MCAA, Monochloroacetic acid; MXAAs, Mono-halogenated HAAs; Std Dev, Standard Deviation; TBAA, Tribromoacetic acid; TCAA, Trichloroacetic acid; THMs, Trihalomethanes; TXAAs, Tri-halogenated HAAs;