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PCA
PLS-DA
Analyte VIP score
CAR 18:3 2.58
Adenylosuccinic acid 2.58
HexCer 36:1;O2 2.56
Phenylacetylaspartic acid 2.49
PI 30:0; PI 14:0_16:0 2.49
Xanthurenic acid 2.48
S-Succinylcysteine 2.44
Cytidine 5'-monophospho-N-acetylneuraminic acid 2.44
FA 32:1 2.42
PG 30:0; PG 14:0_16:0 2.41
CAR 16:1 (2) 2.41
PC 41:1 2.37
TG 62:11; TG 18:2_22:4_22:5 2.37
PC 34:2;O; PC 16:0_18:2;O 2.34
PMeOH 34:1; PMeOH 16:0_18:1 2.31
N,N-Dimethylguanosine 2.3
CL 74:7; CL 18:1_18:1_18:2_20:3 2.29
CAR 14:2;O 2.28
PG 44:12; PG 22:6_22:6 2.28
N6-Threonylcarbamoyladenosine 2.28
CAR 20:3 2.27
LPI 16:0 2.26
PC 31:2 2.25
PG 38:6 (2); PG 16:0_22:6 2.22
TG O-50:2; TG O-16:0_16:0_18:2 2.21
TG O-52:2; TG O-18:1_16:0_18:1 2.21
FAHFA 25:0;O; FAHFA 3:0/22:0;O 2.21
CAR 6:0;O (1) 2.2
FA 28:6;O 2.19
5'-S-Methyl-5'-thioadenosine 2.18
CL 70:5; CL 16:0_18:1_18:2_18:2 2.17
Cytidine 5'-diphosphocholine 2.17
TG 58:11; TG 18:2_20:4_20:5 2.15
CAR 22:0 2.15
PG 38:5; PG 18:1_20:4 2.13
TG 60:11; TG 18:2_20:4_22:5 2.13
FA 22:0;O 2.12
CAR 18:1;O 2.12
TG 60:12; TG 18:2_20:4_22:6 2.06
LPE 20:2 2.05
Val-Asn 2.04
PG 35:2; PG 17:0_18:2 2.01
Ile-Gln 2.01
LPE 24:0 2.0
Glu-Phe 1.99
Glu-Gly-Arg 1.98
S-Lactoylglutathione 1.98
SM 42:2;O3 1.93
FA 32:0 1.92
PC O-30:1 1.9
CL 76:12; CL 18:2_18:2_18:2_22:6 1.89
PC O-44:6 1.89
LPE 22:0 1.8
N-Acetylcitrulline 1.74
N-Acetylcarnosine 1.73
Carnosine 1.66
PI 32:0; PI 16:0_16:0 1.55
CAR 16:2 1.53
Pipecolic acid 1.51
N-Acetylaspartylglutamic acid 1.45
CAR 15:0 1.45
TG 58:10 (2); TG 16:0_20:4_22:6 1.42
Urocanic acid 1.41
PE O-32:1; PE O-16:1_16:0 1.39
TG 60:10; TG 18:1_20:4_22:5 1.39
SM 36:0;O2 1.37
SM 40:4;O2 1.37
PC O-30:0 1.37
TG 48:0; TG 15:0_16:0_17:0 1.37
Citrulline 1.37
CAR 6:0 1.36
Pro-Asp 1.35
Anserine 1.32
CAR 12:0;O 1.31
PS 38:1; PS 20:0_18:1 1.31
PS 40:1; PS 22:0_18:1 1.3
TG 56:9; TG 18:2_18:3_20:4 1.29
4-Guanidinobutyric acid 1.29
CAR 8:0 1.28
TG 37:1; TG 9:0_10:0_18:1 1.28
CAR 14:1 1.27
N-Acetylarginine 1.27
CAR 14:0 1.27
SM 28:1;O2 1.26
Serotonin 1.26
PE O-38:2 (2); PE O-18:1_20:1 1.26
Inosine 5'-monophosphate 1.25
PC 24:0 1.25
Dimethylarginine 1.24
Ala-Leu 1.24
CAR 4:0 1.24
CAR 5:0 1.22
CAR 14:0;O 1.22
3-Hydroxybutyric acid 1.22
TG 56:8 (1); TG 18:2_18:2_20:4 1.22
PG 32:1; PG 16:0_16:1 1.21
LPC 14:0/0:0 1.21
TG 53:6; TG 15:0_18:2_20:4 1.21
TG 58:10 (1); TG 18:2_20:4_20:4 1.21
PC 30:3 1.21
PE O-38:2 (1); PE O-20:0_18:2 1.21
CAR 12:0 1.21
CAR 20:2 1.2
PC 28:0; PC 14:0_14:0 1.19
Thymidine 1.19
CAR 18:2 1.18
PE O-36:2; PE O-18:1_18:1 1.18
HexCer 40:1;O2 1.18
1-Methyluric acid 1.18
Indolelactic acid 1.17
TG 54:7; TG 16:0_18:2_20:5 1.17
TG 54:6 (2); TG 16:0_18:2_20:4 1.16
CAR 18:1 1.16
TG 54:6 (1); TG 18:2_18:2_18:2 1.16
LPC 23:0/0:0 1.16
TG 56:8 (2); TG 16:0_18:2_22:6 1.15
DG 40:4; DG 18:0_22:4 1.15
PE O-36:3; PE O-18:2_18:1 1.15
HexCer 41:1;O2 1.15
Ophthalmic acid 1.14
PE O-35:2; PE O-17:1_18:1 1.14
FA 21:4 1.14
TG 36:1; TG 8:0_10:0_18:1 1.14
FA 20:4;O 1.14
CAR 4:0;O 1.14
CAR 16:0 1.13
Glutamine 1.13
PC O-35:8 (2) 1.13
CAR 16:1 (1) 1.13
PC O-34:2 1.12
PE 31:0; PE 15:0_16:0 1.12
Thymine 1.12
FA 22:6;O 1.11
PC 34:4; PC 14:0_20:4 1.11
FA 21:3 1.1
CL 72:6; CL 18:1_18:1_18:2_18:2 1.1
CAR 17:0 1.1
TG 44:3; TG 8:0_18:1_18:2 1.1
3-Hydroxyisobutyric acid 1.1
PC 30:0; PC 14:0_16:0 1.1
FA 22:5;O 1.1
Aconitic acid, trans- 1.09
TG 52:4 (2); TG 16:0_16:0_20:4 1.09
N-Acetylaspartic acid 1.09
TG 54:5; TG 16:0_18:1_20:4 1.08
PE O-34:2; PE O-16:1_18:1 1.08
2-Hydroxybutyric acid 1.08
PC 42:1 1.08
CAR 3:0 1.08
TG 52:6 (1); TG 16:1_18:2_18:3 1.08
N-Acetylputrescine 1.08
TG 51:4; TG 15:0_18:2_18:2 1.08
CAR 2:0 1.08
TG 58:8; TG 18:1_18:2_22:5 1.07
Kynurenine 1.07
HexCer 42:1;O2 1.07
SM 38:4;O2; SM 21:0;O2/17:4 1.07
PI 40:7; PI 18:1_22:6 1.07
TG 50:4 (2); TG 14:0_16:0_20:4 1.07
CAR 8:0;O 1.06
PC 40:1 1.06
Ile-Asp 1.06
CAR 20:0 1.06
N-Acetylleucine 1.06
Aconitic acid, cis- 1.06
PC O-36:2 1.06
PC O-38:7 1.06
PC 32:2; PC 16:1_16:1 1.06
Acetyl-beta-alanine 1.06
LPC 24:0/0:0 1.06
FA 30:1 1.06
CAR 20:4 1.05
PS 34:1; PS 16:0_18:1 1.05
N-Acetylhistidine 1.05
SM 36:1;O2; SM 18:1;O2/18:0 1.05
PC 29:0 1.05
TG 42:1; TG 8:0_16:0_18:1 1.05
N-Acetylvaline 1.05
TG 52:4 (1); TG 16:1_18:1_18:2 1.04
Glutaric acid 1.04
TG 45:3; TG 10:0_17:1_18:2 1.04
TG 46:3; TG 10:0_18:1_18:2 1.04
TG 48:4 (2); TG 12:0_16:0_20:4 1.04
PE O-34:3; PE O-16:1_18:2 1.04
2'-Deoxyuridine 5'-monophosphate 1.04
PC 32:4; PC 12:0_20:4 1.04
TG 38:1; TG 10:0_12:0_16:1 1.03
TG 50:6 (1); TG 12:0_18:2_20:4 1.03
CAR 6:0;O (2) 1.03
4-Acetamidobutanoic acid 1.03
TG 40:1; TG 10:0_12:0_18:1 1.03
NAOrn 17:0;O 1.03
TG 38:3; TG 8:0_12:0_18:3 1.03
TG 43:1; TG 10:0_15:0_18:1 1.03
TG 51:3; TG 15:0_18:1_18:2 1.03
TG 44:1; TG 12:0_14:0_18:1 1.03
Val-Gln 1.02
N-Acetyl-S-benzylcysteine 1.02
DG 38:4; DG 18:0_20:4 1.02
PS 36:1; PS 18:0_18:1 1.02
PI 38:3; PI 18:0_20:3 1.01
TG 44:2; TG 10:0_16:0_18:2 1.01
PC 36:4 (1); PC 18:2_18:2 1.01
LPC 18:2/0:0 1.01
TG 48:6 (1); TG 10:0_18:2_20:4 1.01
PE 36:6; PE 14:0_22:6 1.01
N-Acetylphenylalanine 1.01
Creatinine 1.01
TG 46:5; TG 10:0_18:2_18:3 1.01
PC 44:5 1.01
CAR 10:0;O 1.0
PC O-37:8 1.0
TG 46:4 (2); TG 10:0_16:0_20:4 1.0
CAR 5:1 1.0
TG 46:4 (1); TG 10:0_18:2_18:2 1.0
Lys-Ile 1.0
TG 50:7; TG 10:0_18:2_22:5 1.0
TG 41:1; TG 11:0_12:0_18:1 1.0
TG 45:1; TG 14:0_15:0_16:1 1.0
TG 44:4 (1); TG 8:0_18:2_18:2 1.0
TG 42:3; TG 10:0_14:0_18:3 0.99
Glu-Gln 0.99
LPC 20:5/0:0 (2) 0.99
SM 36:2;O2; SM 18:1;O2/18:1 0.99
CAR 22:2 0.99
CAR 4:1;O2 0.99
TG 42:4; TG 10:0_12:0_20:4 0.99
Arginine 0.99
DG 26:2; DG 8:0_18:2 0.99
PC 42:2; PC 24:0_18:2 0.99
4-Hydroxyisoleucine 0.98
TG 50:4 (1); TG 14:0_18:2_18:2 0.98
DG 28:3; DG 10:0_18:3 0.98
PC O-37:9 0.98
FA 18:3 0.98
Uridine 5-monophosphate 0.98
TG 40:3; TG 10:0_12:0_18:3 0.98
Ala-Ala 0.98
CAR 18:0 0.98
SM 38:1;O2 0.98
TG 42:2; TG 10:0_14:0_18:2 0.98
CL 74:10; CL 18:2_18:2_18:2_20:4 0.98
TG 47:3; TG 12:0_17:1_18:2 0.98
LPC 24:2/0:0 0.98
TG 43:2; TG 10:0_15:0_18:2 0.97
PG 38:4; PG 18:0_20:4 0.97
TG 40:0; TG 10:0_14:0_16:0 0.97
TG 44:4 (2); TG 12:0_14:0_18:4 0.97
TG 36:2; TG 8:0_10:0_18:2 0.97
TG 50:3; TG 14:0_18:1_18:2 0.97
Glycocholic acid 0.97
PE O-40:5; PE O-18:1_22:4 0.97
TG 38:4; TG 8:0_10:0_20:4 0.97
CAR 20:1 0.97
Cer 43:0;O3; Cer 18:0;O3/25:0 0.97
PC 34:1; PC 16:0_18:1 0.97
TG 35:0; TG 10:0_12:0_13:0 0.96
PC 34:3; PC 16:0_18:3 0.96
TG 48:4 (1); TG 12:0_18:2_18:2 0.96
PC 44:4 0.96
TG 38:0; TG 10:0_12:0_16:0 0.96
PE O-40:7; PE O-18:1_22:6 0.96
TG 54:8; TG 14:0_18:2_22:6 0.96
TG 47:4; TG 11:0_18:2_18:2 0.96
LPC 22:0/0:0 0.96
Lysine 0.96
TG 41:2; TG 11:0_12:0_18:2 0.96
N-gamma-Glu-Leu 0.96
PE 34:4; PE 14:0_20:4 0.96
TG 46:1; TG 12:0_16:0_18:1 0.95
TG 40:2; TG 10:0_12:0_18:2 0.95
LPC 22:1/0:0 0.95
TG 56:5; TG 16:0_18:1_22:4 0.95
Ile-Phe 0.95
TG 52:3; TG 16:0_18:1_18:2 0.95
Serine 0.95
N-Acetylglutamic acid 0.95
TG 46:0; TG 12:0_16:0_18:0 0.95
Ornithine 0.95
TG 37:0; TG 10:0_12:0_15:0 0.94
Creatine 0.94
TG 38:2; TG 10:0_10:0_18:2 0.94
gamma-Glu-Tyr 0.94
Succinic acid 0.94
TG 46:2; TG 12:0_16:0_18:2 0.94
TG 48:3; TG 12:0_18:1_18:2 0.94
PC 38:6 (1); PC 18:2_20:4 0.94
TG 45:2; TG 12:0_15:0_18:2 0.94
PS 38:3; PS 18:0_20:3 0.94
TG 52:6 (2); TG 14:0_16:0_22:6 0.94
1-Methyladenosine 0.94
PI 36:1; PI 18:0_18:1 0.94
Vanillin-4-sulfate 0.93
CAR 10:0 0.93
TG 42:0; TG 12:0_14:0_16:0 0.93
Orotic acid 0.93
LPC 24:1/0:0 0.93
PC 35:1; PC 17:0_18:1 0.93
PC 40:2 0.93
TG 60:6; TG 18:1_20:1_22:4 0.93
PC 42:4 (2) 0.93
Cer 41:2;O2; Cer 18:2;O2/23:0 0.93
PS 40:6; PS 18:0_22:6 0.92
SM 32:1;O2; SM 16:1;O2/16:0 0.92
FA 20:4;O2 0.92
TG 36:0; TG 10:0_12:0_14:0 0.92
TG 50:6 (2); TG 12:0_16:0_22:6 0.92
FA 18:0;O 0.92
TG 41:0; TG 10:0_15:0_16:0 0.92
Adenosine 3'-monophosphate 0.92
Pseudouridine 0.92
PC O-34:1 0.92
Cer 46:1;O3; Cer 20:0;O3/26:1 0.91
TG 50:1; TG 16:0_16:0_18:1 0.91
alpha-Hydroxyglutaric acid 0.91
Val-Glu 0.91
PE O-38:5 (2); PE O-18:1_20:4 0.91
PC 33:1; PC 15:0_18:1 0.91
TG 50:8; TG 10:0_18:2_22:6 0.91
Trimethyllysine 0.9
Urea 0.9
N-Acetylthreonine 0.9
TG 43:0; TG 10:0_16:0_17:0 0.9
PC O-39:10 0.9
TG 47:1; TG 15:0_16:0_16:1 0.9
TG 48:1; TG 14:0_16:0_18:1 0.9
TG 48:6 (2); TG 10:0_16:0_22:6 0.9
TG 53:3; TG 17:0_18:1_18:2 0.9
PC 36:6; PC 14:0_22:6 0.9
FA 16:1 0.9
TG 47:2; TG 14:0_15:0_18:2 0.89
TG 39:0; TG 12:0_13:0_14:0 0.89
FA 24:0;O 0.89
Carnitine 0.89
Guanosine 5'-monophosphate 0.89
LPC 20:3/0:0 0.89
trans-Crotonobetaine 0.89
PC O-38:8 0.89
Glu-Lys 0.89
TG 44:0; TG 10:0_16:0_18:0 0.89
Thr-Leu 0.89
TG 48:2; TG 14:0_16:0_18:2 0.89
TG 34:0; TG 10:0_12:0_12:0 0.89
N,N-Dimethylarginine 0.88
TG 52:2; TG 16:0_18:0_18:2 0.88
TG 50:2; TG 16:0_16:0_18:2 0.88
PG 34:1; PG 16:0_18:1 0.88
TG 52:8; TG 12:0_20:4_20:4 0.88
PI 34:2; PI 16:0_18:2 0.88
PC O-35:8 (1) 0.88
PC 36:0; PC 18:0_18:0 0.88
ST 27:1;O;S 0.88
TG 32:0; TG 8:0_10:0_14:0 0.88
Pro-hydroxy-Pro 0.88
PC O-38:6 0.88
CL 72:7; CL 18:1_18:2_18:2_18:2 0.88
PC O-34:0 0.88
Alanine 0.88
Argininosuccinic acid 0.87
FA 17:2 0.87
Glutamic acid 0.87
HexCer 34:1;O2; HexCer 18:1;O2/16:0 0.87
LPC 20:4/0:0 (2) 0.87
TG 49:1; TG 15:0_16:0_18:1 0.87
PC 34:0; PC 16:0_18:0 0.87
PE 34:3; PE 16:1_18:2 0.87
FA 18:1;O 0.87
Ser-Leu 0.87
PG 36:1; PG 18:0_18:1 0.86
Cer 41:0;O3; Cer 18:0;O3/23:0 0.86
PE O-36:6; PE O-16:1_20:5 0.86
PI 38:6 (2); PI 16:0_22:6 0.86
Glycine 0.86
PC 30:2; PC 12:0_18:2 0.86
TG 30:0; TG 8:0_10:0_12:0 0.86
TG 45:0; TG 14:0_15:0_16:0 0.86
FA 21:1 0.86
LPE O-17:1 0.86
PE O-40:8; PE O-18:2_22:6 0.86
gamma-Glu-Gln 0.86
Glycero-3-phosphocholine 0.86
Cytosine 0.86
TG 54:3; TG 18:0_18:1_18:2 0.86
PC 31:1 0.86
Proline 0.86
PI 38:4; PI 18:0_20:4 0.85
FA 17:1 0.85
PE 38:1; PE 18:0_20:1 0.85
CL 72:8; CL 18:2_18:2_18:2_18:2 0.85
CAR 10:1 0.85
DG 28:1; DG 10:0_18:1 0.85
PC 35:2; PC 17:0_18:2 0.84
GM3 34:1;O2 0.84
Hippuric acid 0.84
Asparagine 0.84
PEtOH 34:1; PEtOH 16:0_18:1 0.84
PE 42:7;O; PE 20:4_22:3;O 0.84
TG 51:2; TG 16:0_17:1_18:1 0.84
PC 42:5; PC 22:1_20:4 0.84
PE O-38:7 (1); PE O-18:3_20:4 0.84
LPE O-18:2 0.84
Arg-Pro 0.84
CL 75:8; CL 18:1_18:2_18:2_21:3 0.84
SM 42:2;O2; SM 18:1;O2/24:1 0.84
PC 44:8 0.83
PC O-41:11 0.83
Glucose 0.83
PC 32:0; PC 16:0_16:0 0.83
beta-Nicotinamide adenine dinucleotide 0.83
TG 52:1; TG 16:0_18:0_18:1 0.83
Val-Tyr 0.83
TG 58:5; TG 18:0_18:1_22:4 0.83
5-Methyl-2'-deoxycytidine 0.83
PC 32:1; PC 16:0_16:1 0.82
Histidine 0.82
FA 20:2;O 0.82
PC 36:1; PC 18:0_18:1 0.82
PS 40:5; PS 18:0_22:5 0.82
PE 38:6 (1); PE 18:2_20:4 0.82
alpha-Ketoglutaric acid 0.82
LPC 18:1/0:0 0.82
PI 36:2; PI 18:0_18:2 0.82
gamma-Glu-Leu 0.82
SM 42:3;O2; SM 29:2;O2/13:1 0.82
PG 36:2; PG 18:1_18:1 0.82
TG 53:2; TG 17:0_18:1_18:1 0.82
PC 31:0; PC 15:0_16:0 0.82
FA 18:4 0.82
PC O-38:4 (1) 0.81
PC 38:3; PC 18:0_20:3 0.81
PE 38:2; PE 18:0_20:2 0.81
PC 33:0; PC 16:0_17:0 0.81
PI 38:6 (1); PI 18:2_20:4 0.81
PC O-37:10 0.81
FA 19:2 0.81
PC 33:2; PC 15:0_18:2 0.81
Cer 34:0;O3; Cer 18:0;O3/16:0 0.81
FA 30:0 0.81
PI 40:5; PI 18:0_22:5 0.81
Arg-Phe 0.81
PE O-38:5 (1); PE O-16:1_22:4 0.81
PE 34:1; PE 16:0_18:1 0.81
FA 20:5 (1) 0.8
PG 32:0; PG 16:0_16:0 0.8
Cer 38:0;O3; Cer 18:0;O3/20:0 0.8
FA 22:6 0.8
Deoxycytidine 0.8
TG 51:1; TG 16:0_17:0_18:1 0.8
CL 70:7; CL 16:1_18:2_18:2_18:2 0.8
Cer 42:2;O3; Cer 18:0;O3/24:2 0.8
N,N-Dimethylvaline 0.8
FA 20:4 0.8
PC 42:4 (1) 0.8
PC O-36:4 0.8
PI 38:5; PI 18:1_20:4 0.8
N-Acetylserine 0.79
PC 30:1; PC 14:0_16:1 0.79
DG 30:4; DG 10:0_20:4 0.79
PC 36:2; PC 18:1_18:1 0.79
SM 38:2;O2; SM 21:0;O2/17:2 0.79
PG 36:3; PG 18:1_18:2 0.79
TG 56:3; TG 20:0_18:1_18:2 0.79
Cysteine-glutathione disulfide 0.79
N1-Acetylspermidine 0.79
LPC 16:0/0:0 0.79
Val-Asp 0.78
FA 18:2 0.78
Lactic acid 0.78
FA 22:5 (2) 0.78
DG 34:3; DG 16:1_18:2 0.78
PMeOH 34:2; PMeOH 16:0_18:2 0.78
Thiamine 0.78
SM 40:1;O2; SM 18:1;O2/22:0 0.78
LPC 20:1/0:0 0.77
LPC 16:1/0:0 0.77
Sarcosine 0.77
DG 28:2; DG 10:0_18:2 0.77
Ser-Ile 0.77
Stachydrine (proline betaine) 0.77
TG 54:2; TG 16:0_18:1_20:1 0.77
Cer 36:1;O2; Cer 18:1;O2/18:0 0.77
Glutathione (oxidized) 0.77
PE O-37:5; PE O-17:1_20:4 0.77
Cer 34:1;O3; Cer 18:1;O2/16:0;(OH)2 0.76
LPC 20:0/0:0 0.76
PC 34:2; PC 16:0_18:2 0.76
FA 27:0 0.76
Allantoin 0.76
Gln-Leu 0.76
FA 19:1 0.76
PC 37:2; PC 19:0_18:2 0.76
FA 22:5 (1) 0.76
PS 36:2; PS 18:0_18:2 0.75
Methionine sulfoxide 0.75
PC O-38:5 0.75
N-Acetylornithine 0.75
Suberic acid 0.75
Gly-Glu 0.74
Disaccharide 0.74
Ile-Tyr 0.74
PE O-36:5; PE O-16:1_20:4 0.74
PE O-39:5; PE O-17:1_22:4 0.74
Fumaric acid 0.74
1-beta-Arabinofuranosyluracil 5'-monophosphate 0.74
SM 36:5;O2 0.74
TG 54:1; TG 16:0_20:0_18:1 0.74
Tyrosine 0.74
gamma-Glu-Glu 0.74
Cytidine 5'-monophosphate 0.73
TMAO 0.73
PC 38:6 (2); PC 16:0_22:6 0.73
LPC 18:3/0:0 0.73
DG 36:5; DG 18:2_18:3 0.72
Trisaccharide 0.72
Flavine mononucleotide 0.72
SM 42:1;O2; SM 18:1;O2/24:0 0.72
Cer 36:2;O2; Cer 18:2;O2/18:0 0.72
Malic acid 0.72
SM 34:2;O2; SM 18:2;O2/16:0 0.72
PE O-38:7 (2); PE O-16:1_22:6 0.72
Trigonelline 0.72
NAE 18:2 0.72
1-Methylhistidine 0.72
SM 34:1;O2; SM 18:1;O2/16:0 0.72
Threonine 0.72
PE 36:1; PE 18:0_18:1 0.72
Ala-Val 0.72
PG 34:2 (2); PG 16:0_18:2 0.72
Cer 44:2;O2; Cer 18:1;O2/26:1 0.71
Pantothenic acid 0.71
5-Aminovaleric acid betaine 0.71
3-Indoxyl sulfate 0.71
PC 35:4; PC 15:0_20:4 0.71
Betaine 0.71
LPC 22:5/0:0 0.7
Taurine 0.7
Cysteic acid 0.7
PE 40:6; PE 18:0_22:6 0.7
TG 56:2; TG 16:0_18:1_22:1 0.7
TG 58:3; TG 16:0_24:1_18:2 0.7
PE 40:4; PE 18:0_22:4 0.7
FA 18:1 0.7
His-Trp 0.7
TG 55:2; TG 18:0_18:1_19:1 0.7
Guanosine 0.7
PC 38:5; PC 18:1_20:4 0.69
FA 24:0 0.69
Cer 44:0;O3; Cer 20:0;O3/24:0 0.69
FA 20:1 0.69
Pyridoxal 5-phosphate 0.69
PI 36:4; PI 16:0_20:4 0.69
N6-Succinyladenosine 0.69
PC O-38:4 (2) 0.69
Adenosine 5'-diphosphoribose 0.69
N-Acetylmethionine 0.69
FA 20:2 0.69
DG 30:3; DG 12:0_18:3 0.69
Tryptophan 0.69
Cer 30:1;O2; Cer 18:1;O2/12:0 0.68
PC 38:2; PC 18:0_20:2 0.68
Ile-Pro-Ile 0.68
FA 26:0 0.68
TG 60:4; TG 18:1_24:1_18:2 0.68
PG 38:6 (1); PG 18:2_20:4 0.68
HexCer 34:0;O3 0.68
Phenylalanine 0.67
PE O-35:5; PE O-15:1_20:4 0.67
FA 22:4 0.67
Flavin adenine dinucleotide 0.67
Genistein-4'-glucuronide 0.67
PG 34:2 (1); PG 16:0_18:2 0.67
Gly-Leu 0.67
Phenol sulfate 0.67
Pyruvic acid 0.67
FA 14:0 0.66
PC 36:4 (2); PC 16:0_20:4 0.66
PE 40:8; PE 18:2_22:6 0.66
LPC O-16:0 0.66
Glucuronic acid 0.66
NAGly 31:1;O2; NAGly 16:0;O(FA 15:0) 0.66
LPE O-16:1 0.66
PG 42:10; PG 20:4_22:6 0.65
Cer 40:0;O3; Cer 18:0;O3/22:0 0.65
FA 28:0 0.65
TG 56:1; TG 16:0_22:0_18:1 0.65
Methionine 0.65
Adenosine 0.65
Leu-Ile 0.65
PEtOH 34:2; PEtOH 16:0_18:2 0.65
PE 39:6; PE 17:0_22:6 0.64
Uric acid 0.64
SM 39:1;O2 0.64
Cer 42:0;O3; Cer 18:0;O3/24:0 0.64
Cer 33:1;O2; Cer 17:1;O2/16:0 0.64
Phosphoenolpyruvic acid 0.64
N-Acetylneuraminate 0.64
LPC 20:2/0:0 0.64
PG 36:4 (2); PG 16:0_20:4 0.64
TG 58:2; TG 16:0_18:1_24:1 0.64
PC 37:4; PC 17:0_20:4 0.63
Cer 38:2;O2; Cer 18:2;O2/20:0 0.63
PE 40:5; PE 18:0_22:5 0.63
FA 14:1 0.63
N-epsilon-Methyllysine 0.63
N-Acetylglucosamine 6-phosphate 0.63
Xanthosine 0.63
Pro-Pro 0.63
TG 57:2; TG 16:0_23:0_18:2 0.63
PG 40:8; PG 18:2_22:6 0.63
PC 40:6; PC 20:2_20:4 0.63
Leucine 0.63
Thr-Thr 0.62
PE 32:1; PE 16:0_16:1 0.62
FA 19:0 0.62
Pro-Ala 0.61
SM 33:1;O2; SM 17:1;O2/16:0 0.61
PC O-36:0 0.61
LPC 17:0/0:0 0.61
Cer 40:2;O2; Cer 18:2;O2/22:0 0.61
LPE 18:1 0.6
Uridine 5'-diphosphoacetylglucosamine 0.6
Glucose 1-phosphate 0.6
Nicotinamide 0.6
SM 43:1;O2 0.6
LPC 18:0/0:0 0.6
Sucrose 0.6
Uridine diphosphate glucose 0.6
FA 17:0 0.59
S-Adenosylhomocysteine 0.59
Ser-Glu 0.59
Xanthine 0.59
Pentose X-phosphate 0.59
Gluconic acid 0.59
PE 38:5; PE 18:1_20:4 0.59
Inosine 0.58
PS 37:4; PS 17:0_20:4 0.58
DG 40:6; DG 18:2_22:4 0.58
Cer 38:1;O2; Cer 18:1;O2/20:0 0.58
FA 22:0 0.58
Fructose 6-phosphate 0.58
LPC 20:5/0:0 (1) 0.58
DG 30:1; DG 12:0_18:1 0.57
LPG 18:2 0.57
PC 37:6; PC 15:0_22:6 0.57
LPE 18:2 0.57
Cer 34:1;O2; Cer 18:1;O2/16:0 0.56
FA 16:0 0.56
Daidzein 4'-sulfate 0.56
LPE 16:0 0.56
DG 36:4 (1); DG 18:2_18:2 0.56
LPC 19:0/0:0 0.55
Choline 0.55
Histamine 0.55
FA 20:3 0.55
FA 24:6 0.55
LPC 15:0/0:0 0.55
LPE 22:4 0.55
SM 40:2;O2; SM 18:2;O2/22:0 0.54
PE 40:7;O; PE 20:4_20:3;O 0.54
Isoleucine 0.54
Nicotinic acid 0.54
SM 34:0;O2 0.54
Adenine 0.54
LPG 16:0 0.54
DG 32:2; DG 14:0_18:2 0.53
SM 41:2;O2; SM 18:2;O2/23:0 0.53
CE 20:4 0.53
Cer 42:3;O2; Cer 18:2;O2/24:1 0.53
FAHFA 40:4;O; FAHFA 22:4/18:0;O 0.52
DG 36:3; DG 18:1_18:2 0.52
Xanthosine 5'-monophosphate 0.52
LPC 22:6/0:0 0.52
Spermidine 0.52
Citric acid 0.52
LPC 22:4/0:0 0.51
N-Acetylalanine 0.51
PE 36:2; PE 18:1_18:1 0.51
Ala-Ile 0.51
LPC 20:4/0:0 (1) 0.51
TG 60:2; TG 16:0_26:0_18:2 0.51
Cytidine 0.51
Pyridoxal 0.51
Cer 42:2;O2; Cer 18:2;O2/24:0 0.51
FAHFA 36:3;O; FAHFA 18:2/18:1;O 0.51
Val-Val 0.5
Guanine 0.5
PE 38:3; PE 18:0_20:3 0.5
Acetylcholine 0.5
Hypoxanthine 0.5
FA 22:2 0.49
LPE 22:6 0.49
N-Acetylglucosaminylasparagine 0.49
PS 36:4; PS 16:0_20:4 0.48
LPE 22:5 0.48
PC 40:5; PC 18:0_22:5 0.48
Cer 32:1;O2; Cer 18:1;O2/14:0 0.48
Ile-Ser 0.48
Cer 41:1;O2; Cer 18:1;O2/23:0 0.48
PS 34:2; PS 16:0_18:2 0.47
Cer 34:2;O2; Cer 18:2;O2/16:0 0.47
LPE 18:0 0.47
DG 34:4; DG 14:0_20:4 0.47
LPI 15:0 0.47
LPI 18:0 0.47
DG 38:6; DG 16:0_22:6 0.47
PEtOH 36:2; PEtOH 18:0_18:2 0.46
N-Acetylhistamine 0.46
FA 25:0 0.45
LPE 17:0 0.44
Ergothioneine 0.44
Malonic acid 0.44
PE 38:4; PE 18:0_20:4 0.44
PE 39:4; PE 19:0_20:4 0.44
PC 39:4; PC 19:0_20:4 0.44
NAOrn 27:1;O 0.43
FA 15:0 0.43
LPS 18:0 0.43
PE 38:6 (2); PE 16:0_22:6 0.43
FA 25:1 0.43
FA 22:3 0.42
FA 26:1 0.42
DG 32:1; DG 14:0_18:1 0.42
LPS 17:0 0.42
PC 38:4; PC 18:0_20:4 0.42
PG 36:4 (1); PG 18:2_18:2 0.42
Glutathione (reduced) 0.42
Ectoine 0.41
FA 23:0 0.41
FA 16:2 0.4
Cer 42:1;O3; Cer 18:0;O3/24:1 0.4
FA 16:0;O 0.4
Val-Ile 0.39
FA 21:0 0.39
Uridine 0.39
PC 37:8 0.39
Allothreonine 0.39
SM 41:1;O2; SM 18:1;O2/23:0 0.38
FA 24:3 0.38
FA 24:5 0.37
FA 18:0 0.37
PE 34:2; PE 16:0_18:2 0.37
NAE 16:0 0.37
FA 26:2 0.37
Hypotaurine 0.36
Tryptamine 0.36
LPI 20:4 0.35
LPE 20:4 0.35
alpha-Aminoadipic acid 0.35
FA 24:2 0.34
4-Pyridoxic acid 0.34
PE 37:2; PE 19:0_18:2 0.34
FA 15:1 0.33
FA 22:1 0.33
Cer 43:1;O2; Cer 18:1;O2/25:0 0.33
FA 26:6 0.32
CL 92:4; CL 18:0_26:0_28:0_20:4 0.32
Isocitric acid 0.31
Piperidine 0.31
Leu-Thr 0.31
NAE 18:0 0.3
NAOrn 19:0;O 0.3
DG 36:1; DG 18:0_18:1 0.3
Val-Leu 0.29
CoQ9 0.29
DG 34:1; DG 16:0_18:1 0.28
FA 24:1 0.28
FA 20:0 0.27
DG 32:0; DG 16:0_16:0 0.27
FA 24:4 0.26
DG 40:7; DG 18:2_22:5 0.26
FA 13:0 0.26
DG 30:0; DG 14:0_16:0 0.25
Tyramine 0.25
Aspartic acid 0.24
DG 36:4 (2); DG 16:0_20:4 0.24
PE 36:4; PE 16:0_20:4 0.24
FA 23:1 0.23
N-Acetylgalactosamine 4-sulfate 0.23
FA 26:5 0.21
DG 40:8; DG 18:2_22:6 0.21
Cer 42:1;O2; Cer 18:1;O2/24:0 0.2
Cysteine-S-sulfate 0.19
Cer 40:1;O2; Cer 18:1;O2/22:0 0.17
Phenylacetaldehyde 0.17
Cer 44:1;O2; Cer 20:1;O2/24:0 0.14
FA 20:5 (2) 0.14
Oxalic acid 0.13
DG 38:5; DG 16:0_22:5 0.12
DG 36:2; DG 18:0_18:2 0.08
Model performance: Q2 = 0.990, p < 0.001 (based on 1000 permutations, 5-fold cross-validation).
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Explorer data - PCA, PLS-DA

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