DOI: 10.5281/zenodo.17175194
title: Stability and TRF (Time Resolved Fluorescence) Characterization of Terbium–Ligand Complexes with Water Pollutants

description: Context

The dataset was generated as part of the project "VAI-TRF: Validation of Artificial Intelligence Time Resolved Fluorescence method for thereal-time monitoring of critical pollutants in industrial and municipal effluents" (Main applicant: Prof. Olivier Delémont), funded by the Swiss National Science Foundation (SNSF), grant number 200021E_205756

The dataset is accompanied by detailed documentation to ensure their correct interpretation, reproducibility, and reuse. In addition to the data files themselves:





A methodological document (Spectro Method.docx and Complexation_constants_determination.docx) explaining in detail how titration and fluorescence measurements were performed and analyzed.




A file structure and naming convention is applied consistently across folders (Raw Data, Processed Data, Methods) and reflects the hierarchy of the experiment (e.g. ligand type, matrix complexity).



Dataset

During the VAI-TRF project, the Swiss research team collected and generated two main categories of experimental data, which make up the dataset

1. Potentiometric titration data (complexation constants):

These data were generated using a Mettler Toledo G20S automated titrator to estimate the complexation constants (logβ) of terbium-ligand systems. The datasets are stored in .xlsx format (Microsoft Excel workbooks). Each sheet corresponds to a specific ligand or ligand mixture.

The files include:





Raw titration data: pH values recorded during titration as a function of added titrant volume.




Calculated stability constants (logβ) derived from titration curves using stepwise fitting procedures.




Speciation curves and intermediate values used to visualize and validate the fitting.




Metadata: compound identifiers, titrant and analyte concentrations, and occasionally the type of background electrolyte.



These data are essential for characterizing the binding strength of various ligands (pollutants or model compounds) with terbium, and for simulating competitive interactions in presence of NOM.

Each worksheet corresponds to a single compound or ligand mixture. Two main files were generated:





cnst_calculation_level1.xlsx: Simple ligands (e.g., EDTA, NTA, glyphosate)




cnst_calculation_level2.xlsx: Complex mixtures and simulated NOM



These data are used to assess competitive interactions and support speciation modeling.

2. Spectroscopy data (TRF method):

These datasets were produced using an Agilent Cary Eclipse fluorescence spectrophotometer and consist of time-resolved excitation spectra for terbium-ligand complexes under various environmental conditions. The goal was to evaluate the selectivity and sensitivity of TRF for detecting specific pollutants and mixtures, and to investigate environmental effects (e.g., pH, NOM presence).

The files are stored in .xlsx (Excel) and .csv formats and are organized by experiment type (e.g., ligand mixtures, pH effect, NOM effect, detection threshold) in a dedicated directory (Spectrometry/) with the following subfolders:





Raw Data: Contains the original .csv files exported directly from the Agilent Cary Eclipse.




Processed Data: Includes cleaned and formatted versions of raw spectra, often normalized or averaged.




Methods: Contains the instrument settings and acquisition parameters used for each experiment, stored in .FMSW format.



The structure of the dataset is documented in the file Spectroscopy_spectrum_summary.xlsx, which explains the naming conventions and organization of the different subfolders. All files are organized into thematic directories such as Ligand Mix, NOM Effect, Detection Threshold, and pH Effect.