A Dataset of Raman Spectra with Quantitative Labels of Nitrate, Nitrite and Sulphate for Application of Artificial Intelligence to Water Quality Sensing

Published: 9 September 2026| Version 2 | DOI: 10.17632/cxf3zxsc3k.2
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Description

Raman spectroscopy data related to three common pollutants in water: Nitrate, Nitrite, and Sulphate. The dataset provides a set of spectra with quantitative labels corresponding to the concentrations of each specific analyte. Both single-analyte and mixtures of analytes are available. The dataset is reported as a .XLSX ("all_spectra_data.xlsx") and as a .CSV ("all_spectra_dataset_CSV.csv"). The first row of the table is composed of the wavenumbers, and the last three cells describe the analyte name. Then each row after that is a spectrum followed by three numbers positioned in the last three columns corresponding to the concentrations in the measured sample. The first column has the spectrum identifier number from 0 to 693. The README.md provides all the necessary information to understand the published data and use it. The "full_sample_composition_table_CSV.csv" provides further information for each example.

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Analytical Chemistry, Spectroscopy

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