Table 2 OPLS-DA coefficients of metabolites in different pair-comparisons derived from NMR-data

 α-Glucose

−0.788

−0.631

–

 β-Glucose

−0.735

−0.842

–

 Citrate

0.817

0.921

–

 Glutamate

0.808

0.747

−0.789

 Glutamine

0.767

0.856

–

 Lactate

0.906

0.905

–

 pyruvate

−0.880

–

0.793

 Succinate

–

–

–

 Acetate

–

–

–

 Formate

–

–

–

 Fumarate

–

–

–

 Isobutyrate

–

–

−0.709

 Malonate

–

–

−0.648

 Ethanol

0.879

–

−0.804

 Methanol

0.702

0.760

0.667

 myo-Inositol

0.889

0.817

−0.877

 Glycerol

0.935

0.784

−0.916

 LDL

−0.899

−0.847

0.912

 VLDL

−0.774

0.720

0.921

 Unsaturated fatty acid

−0.899

−0.847

0.912

 3-Hydroxybutyrate

0.747

–

−0.636

 Acetoacetate

–

–

–

 Acetone

−0.760

–

0.912

 Choline

–

−0.836

−0.841

 Glycerolphosphocholine

0.671

−0.912

−0.894

 Phosphocholine

0.736

−0.832

−0.892

 1-methylhistidine

–

–

−0.651

 Alanine

0.750

0.778

–

 Betaine

0.812

0.834

−0.769

 Creatine

0.930

0.826

−0.849

 Glycine

0.871

0.674

–

 Histidine

0.776

0.602

–

 Tyrosine

0.832

0.859

–

 Isoleucine

0.749

0.795

–

 Leucine

0.707

0.775

–

 Lysine

0.886

0.822

−0.780

 Methionine

–

0.645

–

 Phenylalanine

0.878

0.813

−0.642

 Threonine

0.630

0.794

0.730

 Tryptophan

0.846

0.847

−0.673

 Valine

0.839

0.858

–

 Methylguanidine

0.650

0.732

–

 Allantoin

−0.687

–

–

 N-acetyl glycoprotein

–

0.661

0.914

 Trimethylamine

−0.855

0.750

0.782