These data are from a study that represents the first application of multi-way calibration by N-PLS and multi-way curve resolution by PARAFAC to 2D diffusion-edited 1H NMR spectra. The aim of the analysis was to evaluate the potential for quantification of lipoprotein main- and subfractions in human plasma samples. Multi-way N-PLS calibrations relating the methyl and methylene peaks of lipoprotein lipids to concentrations of the four main lipoprotein fractions as well as 11 subfractions were developed with high correlations (R = 0.75–0.98). Furthermore, a PARAFAC model with four chemically meaningful components was calculated from the 2D diffusion-edited spectra of the methylene peak of lipids. Although the four extracted PARAFAC components represent molecules of sizes that correspond to the four main fractions of lipoproteins, the corresponding concentrations of the four PARAFAC components proved not to be correlated to the reference concentrations of these four fractions in the plasma samples as determined by ultracentrifugation. These results indicate that NMR provides complementary information on the classification of lipoprotein fractions compared to ultracentrifugation.
Reference
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Get the data. The data set is available in a MATLAB file (version 7). The data file contains the NMR data in X and lipoproteins in Y. Two index files are also provided for selecting specific parts of the data. The data are held in a dataset object. Tools for handling such are freely available at www.eigenvector.com
