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Department of Food Science - Chemometrics (University of Copenhagen)

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CC-BY-4.0 | v1.0 | 2026-02-21

Ternary Mixture Design NMR Data

Nuclear Magnetic Resonance

Authors

Hanne Winning¹; Flemming H. Larsen¹; Rasmus Bro¹; Soren Balling Engelsen¹

Affiliations

¹Quality and Technology, Department of Food Science, Faculty of Life Sciences, University of Copenhagen, Rolighedsvej 30, DK-1958 Frederiksberg C, Denmark

Ternary mixture design 1H NMR data for 231 propanol, butanol, and pentanol mixtures. The MATLAB file contains a 231 x 14000 spectral matrix, a 231 x 3 concentration matrix whose rows sum to 100, chemical-shift axis, and labels for PCA, MCR, calibration, and mixture modelling.

Reference

Winning, H.; Larsen, F. H.; Bro, R.; Engelsen, S. B. (2008). Quantitative analysis of NMR spectra with chemometrics. Journal of Magnetic Resonance, 190(1), 26-32. https://doi.org/10.1016/j.jmr.2007.10.005

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