Spectral Data Files for reproducing Figure 3 and Figure S1

There are eight datasets (four for Figure 3 and four for Figure S1) and each dataset consists of three comma separated files. 1) SpectralData (zipped): Numeric matrix where rows are the samples and the columns are the spectral variables.2) SampleInfo: Metadata for the samples where binary vectors for cohorts, phases and QC samples are given. First row includes the headers of the columns.3) VariableInfo: Metadata for the variables where NMR chemical shifts in ppm are given. First row includes the header of the column.