Table 1 Validation parameter values of OPLS-DA models using whole untargeted datasets (PC = Principal Components; IM = Ionization Mode).

From: Comprehensive polar metabolomics and lipidomics profiling discriminates the transformed from the non-transformed state in colon tissue and cell lines

Colon tissue samples

Nr PC

R2Y

Q2

CV-ANOVA

P value

Permutation testing

Polar metabolomics (+ and – IM)

1 + 1 + 0

0.978

0.938

 < 0.001

OK

Lipidomics (+ IM)

1 + 1 + 0

0.939

0.830

 < 0.001

OK

Lipidomics (- IM)

1 + 2 + 0

0.897

0.713

 < 0.001

OK

Colon cell line samples

Nr of PC

R2Y

Q2

CV-ANOVA

P value

Permutation testing

Polar metabolomics (+ and – IM)

1 + 1 + 0

0.962

0.943

 < 0.001

OK

Lipidomics (+ IM)

1 + 1 + 0

0.719

0.674

 < 0.001

OK

Lipidomics (− IM)

1 + 1 + 0

0.962

0.943

0.0054

OK

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