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. 2015 Jun 25;36(18):2269–2285. doi: 10.1002/elps.201500011

Table 6.

OPLS‐DA model values and descriptive information of models run to identify metabolites included in Table 7

  OPLS‐DA models Pairwise model R 2X R 2Y Q 2 Components Scaling
A NMR aqueous

  • 1 versus 2

  • 2 versus 3

  • 1 versus 3

  • 0.381

  • 0.41

  • 0.412

  • 0.582

  • 0.813

  • 0.927

  • 0.249

  • 0.713

  • 0.866

 2 UV
B CE‐MS; Positive mode

  • 1 versus 2

  • 2 versus 3

  • 1 versus 3

  • 0.331

  • 0.249

  • 0.34

  • 0.984

  • 0.988

  • 0.967

  • 0.766

  • 0.301

  • 0.735

 2 Par
C HPLC‐MS, single phase

  • 1 versus 2

  • 2 versus 3

  • 1 versus 3

  • 0.407

  • 0.405

  • 0.486

  • 0.879

  • 0.848

  • 0.844

  • 0.467

  • 0.54

  • 0.761

 2 UV
D NMR Lipida

  • 1 versus 2

  • 2 versus 3

  • 1 versus 3

  • 0.462

  • 0.443

  • 0.416

  • 0.567

  • 0.455

  • 0.572

  • −0.327

  • 0.167

  • −0.05

 2 UV
E Lipid UPLC‐MS; Positive mode

  • 1 versus 2

  • 2 versus 3

  • 1 versus 3

  • 0.246

  • 0.622

  • 0.564

  • 0.959

  • 0.792

  • 0.837

  • 0.489

  • 0.429

  • 0.531

 2 Par
F Lipid UPLC‐MS; Negative modea

  • 1 versus 2

  • 2 versus 3

  • 1 versus 3

  • 0.294

  • 0.346

  • 0.356

  • 0.932

  • 0.962

  • 0.938

  • 0.127

  • 0.165

  • 0.43

 2 UV
G GC‐MS, single phase

  • 1 versus 2

  • 2 versus 3

  • 1 versus 3

  • 0.401

  • 0.192

  • 0.315

  • 0.959

  • 0.975

  • 0.916

  • 0.7

  • 0.544

  • 0.237

 2 UV
a

These models have a low predictive capability.