Ternary Mixture Design NMR Data

NMR can identify and measure chemicals in mixtures, but signals from similar molecules often overlap. This dataset uses propanol, butanol, and pentanol as a controlled example for studying how chemometric methods separate overlapping signals and recover composition. The complete ternary design contains 231 mixtures prepared from 50 mM alcohol solutions. Component proportions range from 0% to 100% in 5% steps and sum to 100% in every mixture. NMR_mix_DoE.mat contains xData (231 x 14000 spectral intensities), yData (231 x 3 component percentages), a descending chemical-shift Axis from 3.8431 to 0.6425 ppm, ObjLabels, and yLabels for the three alcohols. Spectra were measured at 400 MHz on a Bruker Avance Ultra Shield instrument.