Data from: ZnO nanoparticles coprecipitated from acetate, nitrate and sulfate: structure, defects and photolysis-corrected photocatalytic activity
Data files
May 23, 2023 version files 104.81 MB
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README.md
4.71 KB
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Research_Data.rar
104.80 MB
Sep 03, 2026 version files 32.90 MB
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Dryad_deposit_Aziz_ZnO.zip
32.89 MB
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README.md
9.72 KB
Abstract
This dataset supports a study of ZnO nanoparticles prepared by aqueous coprecipitation from zinc acetate, nitrate and sulfate at 55, 60, 65 and 70 °C under otherwise identical conditions. The acetate sample prepared at 70 °C (ZA-70) was also calcined at 300 °C and 800 °C. The package contains the original instrument files (powder XRD, SEM, TEM/HRTEM, ATR-FTIR, UV-Vis, photoluminescence, and photocatalytic kinetic spectra for methylene blue, rhodamine B and phenol) together with derived CSV tables and Python analysis scripts used in the accompanying manuscript submitted to Materials Chemistry and Physics. Sample labels ZA, ZN and ZS denote acetate, nitrate and sulfate precursors; numbers are precipitation temperatures in °C.
Authors
Aqsa Aziz; Umair Manzoor; Muhammad Aftab Akram; Iftikhar Ahmad; Tayyaba Malik
Corresponding author
Aqsa Aziz (aqsaaziz01@gmail.com)
School of Chemical and Materials Engineering, NUST, Islamabad, Pakistan
Date prepared
2026-09-02
Related manuscript
Submitted to Materials Chemistry and Physics (Elsevier).
This package supersedes any earlier Dryad upload of the same project.
Use these files as the definitive raw and derived data for the submission.
Software that opens the files (freely available)
All of the following free programs open the file types in this deposit.
.xlsx / .xls / .csv
• LibreOffice Calc (https://www.libreoffice.org/)
• Google Sheets (upload in a browser)
• Microsoft Excel (if available)
• Python: pandas.read_csv / pandas.read_excel; ATR-FTIR .xls also via xlrd
.xyd (tab-separated text; powder XRD)
• Any text editor (Notepad, Notepad++, VS Code)
• LibreOffice Calc (open as text, tab-delimited)
• Python: numpy.loadtxt or pandas.read_csv(..., sep='\t', header=None)
.xml (Jenway 7315 UV-Vis / photocatalytic spectrum exports)
• Any text editor or web browser
• Python: xml.etree.ElementTree (see parse_photocatalysis.py, uvvis.py)
.asc (photoluminescence text export)
• Any text editor
• LibreOffice Calc (tab-delimited)
• Python: pandas.read_csv(..., sep='\t' or whitespace)
.tif / .tiff (SEM images)
• ImageJ / Fiji (https://imagej.net/software/fiji/) — recommended, free
• IrfanView, GIMP, or Windows Photos
.jpg / .jpeg (TEM / HRTEM images)
• ImageJ / Fiji, GIMP, IrfanView, or any image viewer
.py (analysis scripts)
• Python 3.10+ (https://www.python.org/)
• Required packages used in this project: numpy, pandas, scipy, matplotlib,
xlrd (for .xls). Rietveld scripts also use the project's local refiners.
• Run from a terminal after installing packages, e.g.:
pip install numpy pandas scipy matplotlib xlrd
Contents of 01_raw_instrument_data (file types and columns)
Folder layout uses underscores (1_XRD, 2_SEM, …). Sample labels:
ZA / ZN / ZS = zinc acetate / nitrate / sulfate precursor
number = coprecipitation temperature in °C
ZA-70 (300) / ZA-70 (800) = ZA-70 calcined in air at that temperature
2.1 1_XRD/ — powder X-ray diffraction
Files: *.xyd (14 patterns). Plain text, tab-separated, NO header row.
Column 1: 2θ angle (degrees, Cu Kα)
Column 2: intensity (counts, arbitrary units)
Example first line: 20
2.2 2_SEM/ — scanning electron micrographs
Files: *.tif (12 as-synthesised powders). Raster images of secondary-electron
morphology. Qualitative only; no particle sizes were extracted for the paper.
Open in ImageJ/Fiji or any TIFF viewer.
2.3 3_TEM/ — transmission electron micrographs
Files: *.jpg (ZA-60 and ZN-65 overview / HRTEM frames used in the manuscript).
Raster images. Open in ImageJ/Fiji or any JPEG viewer.
2.4 4_ATR_FTIR/ — attenuated total reflectance infrared spectra
Files: *_trn.xls (12 as-synthesised powders). Microsoft Excel 97–2003 workbook.
Sheet 1, two columns WITH header row:
Column A header "cm-1" : wavenumber (cm⁻¹)
Column B header "%trn" : transmittance (%)
Spectral window begins near 549 cm⁻¹ (AMTIR crystal cutoff).
2.5 5_UV_Vis/ — UV-Vis spectra of ethanol suspensions
Files: *.xml (14 samples). Jenway 7315 XML export.
Method block gives StartWavelength / EndWavelength / Interval (typically
300–800 nm, 1 nm). Each
WL : wavelength (nm)
Abs : absorbance (attenuance; includes scattering)
Tran : transmittance (%)
Time : instrument timestamp
Use Abs for analysis; scattering correction is applied in uvvis.py.
2.6 6_PL/ — photoluminescence
Files: *.asc (14 samples). Plain text.
Some files begin with metadata lines (e.g. "Exposure Time …"); data lines are
whitespace- or tab-separated with NO column headers:
Column 1: wavelength (nm)
Column 2: intensity (counts; divide by exposure time when comparing)
Excitation wavelength λex = 325 nm. A second-order laser line near 648 nm was
masked in the analysis scripts.
2.7 7_Photocatalysis/ — photocatalytic kinetic UV-Vis spectra
Files: *.xml only (Jenway 7315), organised as:
Methylene Blue/Batch1/… and Batch2/…
Rhodamine B/…
Phenol/UV/… (spectrophotometer window name "UV"; not a different lamp)
Stock / STOCK folders = photolysis controls (no catalyst).
Phenol catalyst folder ZA-c = ZA-70.
File names encode irradiation time (e.g. 0min.xml, 10min.xml).
XML columns/attributes are the same as 5_UV_Vis (WL, Abs, Tran, Time).
Monitoring wavelengths used in the paper: MB 664 nm, RhB 554 nm, phenol 270 nm.
Note: An unused Phenol/HPLC instrument export folder from the laboratory
computer is NOT included in this version (it was not analysed in the
manuscript). Only the UV-Vis kinetic .xml files used for rate fitting are deposited.
02_derived_tables/ (CSV)
UTF-8 CSV tables from the analysis scripts. Open in LibreOffice Calc, Excel,
or pandas. Column names are in the first row of each file. Principal files:
rietveld_results.csv Rietveld a, c, sizes, strain, Rwp, GOF
rietveld_vs_ssp.csv Rietveld vs size–strain-plot sizes
rietveld_sensitivity.csv Instrumental-broadening sensitivity
uvvis_reanalysis.csv Scattering-corrected Eg, Urbach energy, usability
ftir_bands.csv Band positions / assignments
pl_inventory.csv PL files and exposure times
pl_reanalysis.csv DLE peak, INBE/IDLE
pl_deconvolution.csv Multi-Gaussian deconvolution on energy axis
run_inventory.csv Photocatalytic runs and time grids
spectra_long.csv Long-format Abs vs wavelength vs time (large)
dark_adsorption.csv Dark adsorption fractions
t0_absorbance.csv Absorbance at t = 0 at the monitoring λ
kinetics_refit.csv k_app, SE, 95% CI, η_raw, η_corr, R²
mb_structure_activity.csv MB rates linked to crystallite size
03_analysis_scripts/ — run order
Scripts assume the original project layout:
To use this Dryad package locally, either (a) rename
01_raw_instrument_data → Experimental Data and restore the original folder
names (1 XRD, 2 SEM, …), or (b) edit the SRC paths at the top of each script.
Recommended order (tables for the manuscript):
Step 1 parse_photocatalysis.py
→ spectra_long.csv, run_inventory.csv
Step 2 diagnostics.py
→ dark_adsorption.csv, t0_absorbance.csv
Step 3 kinetics.py
→ kinetics_refit.csv
Step 4 refine_all.py (needs rietveld.py on the path)
→ rietveld_results.csv
Then optionally:
sensitivity.py → rietveld_sensitivity.csv
compare_xrd.py → rietveld_vs_ssp.csv
Step 5 structure_activity.py
→ mb_structure_activity.csv
(requires kinetics_refit.csv and crystallite-size columns)
Step 6 uvvis.py
→ uvvis_reanalysis.csv
Step 7 ftir.py
→ ftir_bands.csv
Step 8 pl_overview.py then pl_analysis.py
→ pl_inventory.csv, pl_reanalysis.csv, pl_deconvolution.csv
Step 9 (optional figures)
generate_publication_figures.py
make_reviewer_figures.py
Steps 1–3 (photocatalysis), 4 (XRD), 6 (UV-Vis), 7 (FTIR) and 8 (PL) are
independent of each other and may be run in parallel. Step 5 depends on
Steps 3 and 4.
Methods notes (also in the manuscript)
• Synthesis: aqueous coprecipitation, 0.2 M Zn salt, 0.5 M NaOH, Zn:OH = 1:2.5,
1 h, washed 3× water + 1× ethanol, dried 80 °C / 8 h.
• Photocatalysis: 400 W metal halide lamp (HPI-T Plus), glass-covered Petri dish,
lamp-to-sample distance 203 mm, foil-lined chamber. Residual UV-A is present;
the source is not pure visible light.
• Methylene blue: 31.27 µM, 60 mg / 60 mL (1 g L⁻¹).
• Rhodamine B: 50 µM, 40 mg / 40 mL.
• Phenol: colourless probe on ZA-70; catalyst mass / volume not recorded;
A0 ≈ 0.316 at 270 nm.
• Four as-synthesised powders (ZN-60, ZN-65, ZS-60, ZS-65) have no kinetic runs.
• Kinetic confidence intervals are single-run regression intervals, not replicate SDs.
Recommended citation
When using these data, we encourage you to cite the published article (once available) and this Dryad dataset. Until the article is published, cite:
Aziz, Aqsa; Manzoor, Umair; Akram, Muhammad Aftab et al. (Forthcoming 2026). ZnO nanoparticles coprecipitated from acetate, nitrate and sulfate: structure, defects and photolysis-corrected photocatalytic activity [Dataset]. Dryad. https://doi.org/10.5061/dryad.31zcrjdrb
License: Dryad deposits are published under CC0.
File inventory
FILE_INVENTORY.csv lists every file inside the unzipped package (relative path,
size, extension). It is regenerated when the package is built.
Files deposited with this version
The following top-level items are part of this Dryad submission:
FILE_INVENTORY.csv
01_raw_instrument_data/ (raw instrument exports; see Section 2)
02_derived_tables/ (CSV analysis tables; see Section 3)
03_analysis_scripts/ (Python scripts; see Section 4)
Dryad_deposit_Aziz_ZnO.zip (optional convenience archive of the five items above)
Dryad_deposit_Aziz_ZnO.zip is a compressed copy of this entire package for
download convenience. Extracting the zip reproduces 00_README.txt,
FILE_INVENTORY.csv, 01_raw_instrument_data/, 02_derived_tables/ and
03_analysis_scripts/. Prefer working with the extracted individual files.
ZnO nanoparticles were prepared by aqueous coprecipitation from zinc acetate, nitrate or sulfate (0.2 M) with NaOH (0.5 M) at a Zn²⁺:OH⁻ molar ratio of 1:2.5. Each precursor was used at 55, 60, 65 and 70 °C for 1 h. Precipitates were washed three times with distilled water and once with ethanol, then dried at 80 °C for 8 h. ZA-70 was additionally calcined in air at 300 °C and 800 °C (10 °C min⁻¹, 3 h hold).
Powders were characterised by powder XRD (STOE, Cu Kα), SEM (JEOL JSM-6490A, 20 kV), TEM/HRTEM (JEOL JEM-2100F; ZA-60 and ZN-65), ATR-FTIR, UV-Vis transmission spectroscopy of ethanol suspensions, and photoluminescence (λex = 325 nm).
Photocatalytic tests used a laboratory-built chamber with a 400 W metal halide lamp (Philips HPI-T Plus), glass-covered Petri dishes and a lamp-to-sample distance of 203 mm. Methylene blue (31.27 µM, 1 g L⁻¹ catalyst), rhodamine B (50 µM) and phenol (colourless probe on ZA-70) were monitored by UV-Vis. Photolysis controls without catalyst were recorded in parallel. Derived structural, optical and kinetic tables were generated from the instrument files with the Python scripts included in this deposit.
Sample labels: ZA / ZN / ZS = zinc acetate / nitrate / sulfate precursor; the number is the coprecipitation temperature in °C. ZA-70 (300) and ZA-70 (800) are ZA-70 calcined in air at those temperatures. In the photocatalysis folders, Stock / STOCK are photolysis controls without catalyst; Phenol folder ZA-c is ZA-70.
File formats: XRD (.xyd), SEM (.tif), TEM (.jpg), ATR-FTIR (.xls), UV-Vis and photocatalysis spectra (.xml), PL (.asc). Derived results are in 02_derived_tables/*.csv. Scripts in 03_analysis_scripts/ regenerate those tables from the raw files.
Important limitations: four as-synthesised powders (ZN-60, ZN-65, ZS-60, ZS-65) have no photocatalytic kinetic data. Rate confidence intervals are from single-run regressions, not biological/technical replicates. Phenol catalyst mass, suspension volume, pH and irradiance were not recorded. SEM images are for qualitative morphology only. Use the scattering-corrected optical parameters in uvvis_reanalysis.csv rather than raw suspension attenuance when comparing band gaps.
This deposit supersedes any earlier Dryad upload of the same project and matches the Materials Chemistry and Physics submission package.
Changes after May 23, 2023: Version update for the Materials Chemistry and Physics submission.
This version replaces the earlier Dryad deposit with the corrected, complete data package used in the manuscript. Changes since the previous version:
- Reorganised the deposit into 01_raw_instrument_data, 02_derived_tables and 03_analysis_scripts, with an updated README and file inventory.
- Confirmed and included the full set of raw instrument files used in the paper (XRD, SEM, TEM/HRTEM, ATR-FTIR, UV-Vis, photoluminescence and photocatalytic kinetic spectra).
- Added derived CSV tables from the current analysis pipeline (Rietveld refinement, scattering-corrected optical parameters, PL parameters, and photolysis-corrected kinetic fits).
- Added the Python analysis scripts used to generate those tables and the manuscript figures.
- Updated documentation (sample naming, methods notes and usage notes) to match the submitted manuscript. Earlier incomplete or superseded analysis files from the previous deposit should not be used.