Datasets of titrations of mineral water hardness monitored using SERS
Authors/Creators
- 1. Laboratoire Matière et Systèmes Complexes, UMR 7057, Université de Paris, CNRS, 10 rue Alice Domon et Léonie Duquet, 75205, Paris, cedex 13, France
- 2. Institut Curie, Université PSL, Sorbonne Université, CNRS UMR168, Laboratoire Physico Chimie Curie, 75005 Paris, France
- 3. a) Laboratoire Matière et Systèmes Complexes, UMR 7057, Université de Paris, CNRS, 10 rue Alice Domon et Léonie Duquet, 75205, Paris, cedex 13, France
Description
These datasets contains the spectral information used in a publication regarding the implementation of complexometric titrations of water hardness monitored using Surface Enhanced Raman Spectroscopy (SERS).
The data consists of two csv files with semi-column separators.
« MD150 to 155_Master_df_638_corrected_mod_v02.csv » and « MD150 to 155_Master_df_785_corrected_mod_v02.csv » correspond to spectral data acquired under 638 and 785 nm irradiation respectively.
The data are organised as row vectors.
Each dataset has 432 rows corresponding to 3 water samples (Evian, Volvic, Contrex), 3 replicate titration series + 1 blank titration per batch of NPs, 2 batches of NPs and 18 titration steps per titration series: .
The row vectors consist of a first sub-vector of spectral descriptors (identity of spectra, identity and composition of measurement samples and conditions of spectral acquisition), followed by a sub-vector of baseline-substracted spectral intensities.
In both datasets, the first 14 columns consists of the spectral descriptors.
In the « MD150 to 155_Master_df_638_corrected_mod_v02.csv » dataset, the spectra section consists of 1010 columns which names are the values of the Raman shifts at which the intensities have been recorded.
In the « MD150 to 155_Master_df_785_corrected_mod_v02.csv » dataset, the spectra section consists of 1746 columns which names are the values of the Raman shifts at which the intensities have been recorded.