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Dataset and reproducibility package for spectral-window ATR-MIR milk-protein predictions during passive warming of reconstituted skim milk

Year: 2026
Type: data-paper
Abstract: This data article documents the calibration, spectral, laboratory, prediction, diagnostic and computational records generated for an attenuated total reflectance mid-infrared (ATR-MIR) data collection for protein indications in reconstituted skim milk. Eight independently prepared calibration formulations were represented by one retained spectrum per formulation and by Kjeldahl protein values obtained from separate laboratory aliquots drawn from the same preparations. One additional physical preparation was measured by three technical scans at 4.10 °C and three at 20.70 °C, and a second additional preparation was measured sequentially during one passive-warming trajectory at nominal milestones of 2, 5, 8, 11, 14, 17 and 20 °C. Neither temperature-experiment preparation was Kjeldahl analysed; the 1.610% m/m value reported for the separate S2W calibration preparation is therefore identified as a formulation-associated comparator. Open-format CSV exports contain 29 spectral matrices and 52,122 long-format rows, alongside the controlled MATLAB workspace, seven one-latent-variable partial least-squares models, leave-one-formulation-out outputs, prediction tables, figure-source data, laboratory reports, software records, checksums and successful clean-run evidence. The files can be reused to inspect the spectra without proprietary software, test alternative spectral-window or calibration workflows, reproduce the deposited calculations, and examine within-trajectory temperature-associated variation and fixed-condition technical-scan dispersion within the stated experimental boundaries.
DOI: 10.1016/j.dib.2026.113326
Language: English
Field: Chemistry
Open Access status: gold
Estimated APC paid: $1,220
OpenAlex ID: W7221009229
Cites: 6
Cited by:
Related to: 10