Ternary Mixture Design NMR Data

NMR can identify and measure chemicals in mixtures, but signals from similar molecules often overlap. This collection uses three closely related alcohols as a controlled example for studying how chemometric methods separate overlapping signals and recover component proportions. The complete ternary design contains 231 mixtures prepared from 50 mM solutions of propanol, butanol, and pentanol. Each component proportion ranges from 0% to 100% in 5% increments, and the three proportions sum to 100% in every mixture. NMR_mix_DoE.mat contains xData, a 231 x 14000 matrix of spectral intensities; yData, a 231 x 3 matrix of component percentages; a descending chemical-shift Axis from approximately 3.8431 to 0.6425 ppm; sequential ObjLabels; and yLabels for the three alcohols. The proton-NMR spectra were measured at 400 MHz on a Bruker Avance Ultra Shield instrument. The similar molecular structures produce strongly overlapping signals, especially from the methylene groups. Because the mixture compositions are known, recovered spectral patterns and component proportions can be compared with the experimental design. Original source listing: UCPH Chemometrics datasets Original ERDA package: Mixture design NMR If you use these data, please cite: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