Quantitative (metabolites)

Qualitative (spectra)

Supplementary Figure 1

PCA of samples using qualitative (spectral) and quantitative (metabolite concentration) data presented using PC1 and PC2 values. The grouping of sample subtypes is identical.

LN229LN319

U373BS149

LN18A172U343

LN229LN319

U373BS149

LN18A172U343

Quantitative (metabolites)Qualitative (spectra)

Supplementary Figure 2

PCA of samples using qualitative (spectral) and quantitative (metabolite concentration) data presented using PC1, PC2 and PC3 values. The grouping of sample subtypes is identical.

Qualitative (spectra)

LN229

U343

A172

LN18

LN319

HS683

U373

LN405

BS149

Quantitative (metabolites)Supplementary Figure 3

Fuzzy K-means clustering of samples using qualitative (spectral) and quantitative (metabolite concentration) data. Number of clusters used is 4 and the fuzzification parameter m=2. The grouping of sample subtypes is identical both with the top and other memberships to clusters.