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 NCO-terminated precursor with polyethersulfone: reaction–demixing coupling, urethane–urea network formation and Cu(II) uptake at ionisable acidic sites” (Journal of Membrane Science). The record holds the structured numerical records underlying the quantitative results reported in the manuscript and Supporting Information. Every mean ± SD printed in the article and its Supporting Information — 1,008 values in the Supporting Information tables and 135 in the manuscript text — is recomputable from these records, as is every p value in the statistical register of Table S87. No vendor-native instrument files and no raw image files are included. FILES 1. JPUPES_Supporting_Data.xlsx (61 sheets) • Summary — one row per condition-by-metric group with n, mean, SD and RSD (1,763 groups). • Raw_Data — the 5,135 replicate observations those statistics are computed from, keyed to the same Group ID. • 55 point-level sheets — the curves and spectra behind the figures: transmitted-light demixing kinetics of reactive and matched end-capped dopes, rapid and time-resolved ATR-FTIR, XPS, Cu K-edge XANES and EXAFS, EPR, TGA/DSC, tensile stress–strain, uptake kinetics, potentiometric titration curves, single-pass breakthrough, pressure ramps, eluate assays, and instrument calibration and run logs. • Derived_Calculations — the formula, input dataset and calculated value for each of the 71 printed quantities that are not direct replicate statistics (fitted parameters, ratios, interpolations, unit conversions, regressions). • Dataset_Index, Dataset_Parameters — dataset-to-SI-table mapping and per-dataset description, units and variability basis. • README — sheet inventory, reporting conventions and the current state of the deposit. 2. Figure_Table_RawData_Map.xlsx — maps each of the 150 figures, tables and notes of the manuscript and Supporting Information to the dataset underlying its quantitative content, with a 131-entry dataset inventory. 3. MANIFEST.md — record description and file list. 4. MD5SUMS.txt — checksums for the other files in this record. CONVENTIONS SD is the sample standard deviation of the n raw values; RSD is SD/|mean| × 100 and is left blank where |mean| < 1. Four groups record a non-numeric outcome — two below the analytical reporting limit and two ruptured coupons — and therefore carry no mean or dispersion. Three scale discrepancies between series measured at different times are recorded rather than reconciled, with their permitted use stated in the README and in Note S9 of the Supporting Information. One XPS spectrum retains a single-channel spike at 945.0 eV as acquired; no reported fitted or integrated quantity uses that channel.
Files
Steps to reproduce
Full experimental protocols are provided in the manuscript (Sections 2.1–2.11) and Supporting Information (Notes S1–S17). This field summarizes how the deposited records were generated and how printed values can be traced 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 requirement, with triplicates at boundary ratios. Solvent-specific process mapping used a three-factor response-surface design with independent confirmation runs. Performance measurements included pure-water permeability on ascending/descending pressure ramps, burst pressure, PEG rejection, and 336 h cross-flow testing. Copper capture was measured by 168 h static uptake, 180 min mass balance, single-pass breakthrough, and five adsorption–regeneration cycles; eluates were assayed for Cu and free acid, and spent membranes were digested and re-titrated. 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