Supporting data: reaction–demixing coupling and Cu(II) uptake at ionisable acidic sites in Jatropha-oil-derived precursor/polyethersulfone membranes
Description
Supporting data for the article “Reactive aqueous NIPS of a Jatropha-oil-derived precursor with polyethersulfone: reaction–demixing coupling and Cu(II) uptake at ionisable acid sites” (Journal of Membrane Science). Every mean ± SD printed in the article and its Supporting Information is recomputable from these records, as is every p value in Table S87 (48 comparisons in 14 families). No vendor-native instrument files or raw images are included. FILES 1. JPUPES_Supporting_Data.xlsx (76 sheets) • Summary — one row per condition-by-metric group with n, mean, SD and RSD (1,925 groups). • Raw_Data — the 5,732 replicate observations those statistics are computed from, keyed to the same Group ID. • 70 point-level sheets — the curves and spectra behind the figures: demixing kinetics, ATR-FTIR, XPS, XANES/EXAFS, EPR, TGA/DSC, stress–strain, uptake kinetics, titrations, single-pass breakthrough, pressure ramps, eluate assays, polyol characterisation, the copper loss-pathway series, and calibration and run logs. • Derived_Calculations — formula, input dataset and value for each of the 113 printed quantities that are not direct replicate statistics. • Dataset_Index, Dataset_Parameters, README — dataset metadata, sheet inventory and reporting conventions. 2. Figure_Table_RawData_Map.xlsx — maps each of the 163 figures, tables and notes to the dataset underlying its quantitative content, with a 143-entry dataset inventory. 3. MANIFEST.md — record description and file list. 4. MD5SUMS.txt — checksums for the other files. NEW IN VERSION 5 Dataset LOSS-PATH (Note S23; Tables S94–S95): the single-pass copper balance measured four times without a membrane stack and four times with a 50/50 DMF stack, a component-resolved 0.1 M HNO3 strip of the reservoir, pump line, module housing, permeate line and sampling vials with triplicate readings and acid blanks, and spike recovery at 50 and 5 mg/L per AAS batch (LOSS_PATH_runs_raw, LOSS_PATH_strip_raw, LOSS_PATH_QC_raw; 45 groups, 252 observations). No earlier value is changed. NEW IN VERSION 4 Polyol acid value and GPC (JOL_AV_*, JOL_GPC_*); replicated 72 h endurance (ENDUR_REP_raw); post-cycling integrity (CYC_INTEG_raw); replicated thermal analysis (THERM_REP_*); displacement porometry (POROMETRY_raw); single-pass breakthrough in a multicomponent matrix with paired pure-copper runs (SP_MATRIX_*). CONVENTIONS SD is the sample standard deviation of the n raw values; RSD is SD/|mean| × 100, blank where |mean| < 1. Four groups record a non-numeric outcome and carry no dispersion. Three scale discrepancies between series measured at different times are recorded rather than reconciled (README; Note S9). One XPS spectrum retains a single-channel spike at 945.0 eV as acquired; no reported quantity uses that channel. In the multicomponent breakthrough series one run stopped at Cp/C0 = 0.897 and its endpoints are extrapolated (Note S22; Table S93).
Files
Steps to reproduce
Full experimental protocols are provided in the manuscript (Sections 2.1–2.11) and Supporting Information (Notes S1–S23). This field summarizes how the records were generated and how printed values trace to them. ## HOW THE DATA WERE GENERATED Membranes were prepared by reactive aqueous nonsolvent-induced phase separation using an NCO-terminated Jatropha-oil-derived precursor, PES, and DMF or NMP; water coagulation formed the asymmetric membrane and converted residual NCO into a urethane–urea network. “JPU/PES 50/50” is the precursor:PES mass ratio in the casting dope. Reaction–demixing coupling was tested by comparing each dope with an end-capped composition-matched control using transmitted-light and rapid ATR measurements. Compositions were screened against a 0.8 bar burst-pressure gate, with triplicates at boundary ratios. Solvent-specific process mapping used a three-factor response-surface design with confirmation runs. Performance measurements included pure-water permeability on ascending/descending pressure ramps, burst pressure, PEG rejection, displacement porometry, and 336 h and 72 h cross-flow testing. Copper capture was measured by 168 h static uptake, 180 min mass balance, single-pass breakthrough in single-solute and multicomponent feeds, and five adsorption–regeneration cycles; eluates were assayed for Cu and free acid, and spent membranes were digested and re-titrated. The single-pass balance was closed with and without a membrane stack and by a component-resolved acid strip of the circuit, with spike recovery per AAS batch. Binding-site density was measured by potentiometric titration with paired uptake. Coordination was assessed by XPS, Cu K-edge XANES/EXAFS, and EPR on membranes, model films, and a nitrogen-free control. Unless stated otherwise in Dataset_Parameters, dispersion is the sample SD across independently prepared replicates. ## HOW TO REPRODUCE A PRINTED VALUE 1. Use Figure_Table_RawData_Map.xlsx to identify the dataset for each figure, table, or note. 2. In JPUPES_Supporting_Data.xlsx, open Summary and filter to that dataset. Each row reports n, mean, SD, and RSD for one condition–metric group. 3. Replicate values are in Raw_Data under the same Group ID. Recalculate the mean and STDEV.S to reproduce the printed value at its reported precision. 4. Non-replicate quantities are listed in Derived_Calculations with formula, source dataset, and calculated value. 5. Curves and spectra are stored in the point-level sheets named in the Map. File integrity can be checked with: `md5sum -c MD5SUMS.txt` ## STATISTICAL RESULTS All between-group comparisons are registered in Supporting Information Table S87, including family, family size, mean difference, 95% CI, and p values from Welch and pooled-variance two-sample t-tests, before and after Bonferroni correction. These p values can be recomputed directly from the replicate rows of the named Raw_Data dataset; the declared standard is given in Note S17.
Institutions
- Universiti Putra MalaysiaSelangor, Seri Kembangan