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PCA
PLS-DA
Analyte VIP score
DG 30:1; DG 12:0_18:1 4.09
DG 30:3; DG 12:0_18:3 3.87
PE 36:6; PE 14:0_22:6 3.85
Anserine 3.78
DG 28:3; DG 10:0_18:3 3.78
Ile-Pro-Ile 3.72
FAHFA 38:5;O; FAHFA 20:4/18:1;O 3.68
DG 26:2; DG 8:0_18:2 3.62
PG 32:1; PG 16:0_16:1 3.57
Cadaverine 3.53
Riboflavin 3.37
PC 30:2; PC 12:0_18:2 3.29
PC 24:0 3.26
FAHFA 24:0;O; FAHFA 4:0/20:0;O 3.24
FAHFA 26:0;O; FAHFA 2:0/24:0;O 3.2
DG 28:1; DG 10:0_18:1 3.2
FA 32:2 3.07
Biopterin 3.05
PC O-30:1 2.97
Tryptamine 2.96
PC 32:4; PC 12:0_20:4 2.75
DG 30:4; DG 10:0_20:4 2.56
PC 30:3 2.5
PC 28:0; PC 14:0_14:0 2.39
PE 34:4; PE 14:0_20:4 2.13
CAR 14:0 2.1
CAR 12:0 1.98
FAHFA 36:2;O; FAHFA 18:1/18:1;O 1.97
Glu-Gly-Arg 1.91
GM3 34:1;O2 1.88
DG 34:4; DG 14:0_20:4 1.86
PG 30:0; PG 14:0_16:0 1.86
PC 32:2; PC 16:1_16:1 1.85
PC 34:4; PC 14:0_20:4 1.85
PI 30:0; PI 14:0_16:0 1.85
PC O-30:0 1.82
DG 30:0; DG 14:0_16:0 1.81
Adenosine 5'-diphosphoribose 1.81
PC 30:0; PC 14:0_16:0 1.79
Hippuric acid 1.77
LPC 14:0/0:0 1.77
DG 28:2; DG 10:0_18:2 1.76
SM 32:1;O2; SM 16:1;O2/16:0 1.76
SM 28:1;O2 1.75
Sucrose 1.75
PC 30:1; PC 14:0_16:1 1.74
NAGly 31:1;O2; NAGly 16:0;O(FA 15:0) 1.74
Pipecolic acid 1.72
TG 42:4; TG 10:0_12:0_20:4 1.7
PC 36:6; PC 14:0_22:6 1.69
FAHFA 36:1;O; FAHFA 18:1/18:0;O 1.65
TG 52:8; TG 12:0_20:4_20:4 1.65
Cer 32:1;O2; Cer 18:1;O2/14:0 1.64
Cer 42:0;O4; Cer 18:0;O3/24:0;(OH)2 1.62
TG 44:4 (2); TG 12:0_14:0_18:4 1.57
CAR 10:1 1.57
PC 29:0 1.55
DG 32:2; DG 14:0_18:2 1.53
N-Acetylaspartylglutamic acid 1.5
TG O-50:2; TG O-16:0_16:0_18:2 1.5
FAHFA 25:0;O; FAHFA 3:0/22:0;O 1.46
N-Acetyl-S-benzylcysteine 1.46
His-Trp 1.44
CAR 10:0 1.43
FAHFA 34:1;O; FAHFA 16:0/18:1;O 1.42
PG 38:4; PG 18:0_20:4 1.4
N,N-Dimethylguanosine 1.39
TG 53:6; TG 15:0_18:2_20:4 1.39
CL 75:8; CL 18:1_18:2_18:2_21:3 1.38
SM 36:5;O2 1.37
PE O-36:6; PE O-16:1_20:5 1.36
TG 50:8; TG 10:0_18:2_22:6 1.35
FA 22:6;O 1.34
TG 53:3; TG 17:0_18:1_18:2 1.33
SM 34:2;O2; SM 18:2;O2/16:0 1.33
PC O-38:6 1.32
DG 32:1; DG 14:0_18:1 1.31
TG 51:3; TG 15:0_18:1_18:2 1.31
FA 22:5;O 1.31
TG 54:6 (1); TG 18:2_18:2_18:2 1.31
PC O-36:4 1.3
Allothreonine 1.28
FA 14:0 1.28
Cer 30:1;O2; Cer 18:1;O2/12:0 1.28
CAR 16:0 1.28
CAR 8:0 1.27
Cysteine-S-sulfate 1.27
SM 36:2;O2; SM 18:1;O2/18:1 1.27
Glycero-3-phosphocholine 1.26
FA 26:1 1.26
TG 38:0; TG 10:0_12:0_16:0 1.26
Gly-Leu 1.25
TG 36:0; TG 10:0_12:0_14:0 1.25
PC 31:2 1.25
TG 51:4; TG 15:0_18:2_18:2 1.25
TG 48:6 (1); TG 10:0_18:2_20:4 1.25
TG 30:0; TG 8:0_10:0_12:0 1.24
Spermidine 1.24
FA 21:1 1.23
CAR 12:0;O 1.23
FA 20:4;O 1.23
Ectoine 1.22
TG 48:4 (2); TG 12:0_16:0_20:4 1.22
PC 38:3; PC 18:0_20:3 1.22
TG 46:4 (2); TG 10:0_16:0_20:4 1.22
FA 21:4 1.22
FA 28:1 1.22
PC O-37:10 1.22
TG 36:2; TG 8:0_10:0_18:2 1.22
Lysine 1.21
5-Aminovaleric acid betaine 1.2
TG 40:0; TG 10:0_14:0_16:0 1.2
FA 21:3 1.2
TG 54:3; TG 18:0_18:1_18:2 1.2
Arg-Phe 1.19
PG 38:6 (2); PG 16:0_22:6 1.17
CAR 14:1 1.17
PC O-38:4 (1) 1.17
CL 92:4; CL 18:0_26:0_28:0_20:4 1.17
FA 19:0 1.17
PC O-34:2 1.16
FA 17:0 1.16
Cer 34:2;O2; Cer 18:2;O2/16:0 1.16
LPI 20:4 1.16
TG 34:0; TG 10:0_12:0_12:0 1.16
TG 40:1; TG 10:0_12:0_18:1 1.15
HexCer 36:1;O2 1.15
CAR 10:0;O 1.15
TG 56:9; TG 18:2_18:3_20:4 1.15
5-Methyl-2'-deoxycytidine 1.14
Threonine 1.14
FA 19:1 1.13
Hypotaurine 1.13
FA 17:1 1.13
TG 60:4; TG 18:1_24:1_18:2 1.13
TG 36:1; TG 8:0_10:0_18:1 1.13
PEtOH 36:2; PEtOH 18:0_18:2 1.13
TG 53:2; TG 17:0_18:1_18:1 1.12
N1-Acetylspermidine 1.11
PC O-35:8 (1) 1.11
TG 56:8 (1); TG 18:2_18:2_20:4 1.11
FA 17:2 1.11
TG 37:0; TG 10:0_12:0_15:0 1.11
CAR 16:1 (2) 1.11
LPC 20:5/0:0 (1) 1.1
TG 56:3; TG 20:0_18:1_18:2 1.1
TG 50:7; TG 10:0_18:2_22:5 1.1
Cytidine 5'-monophospho-N-acetylneuraminic acid 1.09
PE O-38:7 (2); PE O-16:1_22:6 1.09
Glu-Phe 1.09
TG 58:10 (1); TG 18:2_20:4_20:4 1.09
PEtOH 34:2; PEtOH 16:0_18:2 1.09
Histamine 1.09
FA 20:1 1.09
Citrulline 1.08
4-Pyridoxic acid 1.08
TG 54:8; TG 14:0_18:2_22:6 1.08
TG 51:2; TG 16:0_17:1_18:1 1.07
CL 76:12; CL 18:2_18:2_18:2_22:6 1.07
TG 38:1; TG 10:0_12:0_16:1 1.07
TG 42:0; TG 12:0_14:0_16:0 1.06
PS 38:3; PS 18:0_20:3 1.06
TG 54:2; TG 16:0_18:1_20:1 1.06
PC O-38:5 1.06
Pyridoxine 1.05
PC 44:8 1.05
2'-Deoxyuridine 5'-monophosphate 1.05
FA 22:1 1.05
FA 21:0 1.05
Lys-Ile 1.05
PE O-38:5 (1); PE O-16:1_22:4 1.05
PE 38:3; PE 18:0_20:3 1.04
Linoleoyl coenzyme A 1.04
TG 50:6 (2); TG 12:0_16:0_22:6 1.04
Glucose 1-phosphate 1.04
PE O-34:3; PE O-16:1_18:2 1.04
TG 42:2; TG 10:0_14:0_18:2 1.03
Tyrosine 1.03
TG 55:2; TG 18:0_18:1_19:1 1.03
FA 19:2 1.03
PS 36:4; PS 16:0_20:4 1.03
Phenylalanine 1.03
TG 52:4 (1); TG 16:1_18:1_18:2 1.03
TG 60:2; TG 16:0_26:0_18:2 1.03
TG 40:2; TG 10:0_12:0_18:2 1.03
CAR 18:0 1.02
TG 32:0; TG 8:0_10:0_14:0 1.02
FA 20:0 1.02
TG 58:11; TG 18:2_20:4_20:5 1.02
Ile-Tyr 1.02
TG 35:0; TG 10:0_12:0_13:0 1.02
TG 52:3; TG 16:0_18:1_18:2 1.01
PE O-36:5; PE O-16:1_20:4 1.01
TG 57:2; TG 16:0_23:0_18:2 1.01
Arachidonoyl coenzyme A 1.01
CE 18:2 1.01
TG 44:0; TG 10:0_16:0_18:0 1.01
CAR 18:2 1.0
N-Acetylmethionine 1.0
TG 58:3; TG 16:0_24:1_18:2 1.0
FA 23:0 1.0
Cytidine 2',3'-cyclic monophosphoric acid 1.0
Leucine 1.0
Cer 36:2;O2; Cer 18:2;O2/18:0 0.99
TG 52:2; TG 16:0_18:0_18:2 0.99
CAR 20:3 0.99
TG 42:3; TG 10:0_14:0_18:3 0.99
PI 38:5; PI 18:1_20:4 0.99
TG 50:6 (1); TG 12:0_18:2_20:4 0.98
CAR 22:0 0.98
CAR 18:3 0.98
TG 42:1; TG 8:0_16:0_18:1 0.98
TG 56:8 (2); TG 16:0_18:2_22:6 0.98
FA 20:4;O2 0.98
Isocitric acid 0.98
FA 22:0 0.98
PMeOH 34:2; PMeOH 16:0_18:2 0.97
TG 41:0; TG 10:0_15:0_16:0 0.97
TG 58:8; TG 18:1_18:2_22:5 0.97
PC O-38:8 0.97
CAR 18:1 0.97
Guanine 0.96
PC 36:4 (2); PC 16:0_20:4 0.96
TG 38:2; TG 10:0_10:0_18:2 0.96
TG 48:6 (2); TG 10:0_16:0_22:6 0.96
PG 34:1; PG 16:0_18:1 0.96
PE 40:7;O; PE 20:4_20:3;O 0.95
TG 60:12; TG 18:2_20:4_22:6 0.94
TG 54:6 (2); TG 16:0_18:2_20:4 0.94
PG 36:4 (2); PG 16:0_20:4 0.94
HexCer 34:0;O3 0.94
beta-Nicotinamide adenine dinucleotide 0.94
TG 50:4 (2); TG 14:0_16:0_20:4 0.93
Methionine 0.93
N-Acetylphenylalanine 0.93
PC 32:1; PC 16:0_16:1 0.93
PC O-38:4 (2) 0.93
PEtOH 34:1; PEtOH 16:0_18:1 0.93
FA 30:0 0.92
N-Acetylglutamic acid 0.92
Arginine 0.92
FA 18:0 0.92
PE 34:3; PE 16:1_18:2 0.92
FA 25:0;O 0.92
TG 54:5; TG 16:0_18:1_20:4 0.92
PE 32:1; PE 16:0_16:1 0.92
FA 20:2 0.92
PC 38:6 (1); PC 18:2_20:4 0.91
3-Indoxyl sulfate 0.91
Piperidine 0.91
CAR 16:1 (1) 0.91
PC 34:3; PC 16:0_18:3 0.91
PE 38:5; PE 18:1_20:4 0.91
PE O-38:7 (1); PE O-18:3_20:4 0.91
LPE O-17:1 0.91
TG 56:5; TG 16:0_18:1_22:4 0.9
LPC 20:4/0:0 (1) 0.9
PE 36:4; PE 16:0_20:4 0.9
TG 46:0; TG 12:0_16:0_18:0 0.9
PI 38:3; PI 18:0_20:3 0.9
CE 18:1 0.9
TG 46:2; TG 12:0_16:0_18:2 0.9
TG 56:2; TG 16:0_18:1_22:1 0.9
gamma-Glu-Tyr 0.9
Dimethylarginine 0.9
FA 23:1 0.9
TG 58:5; TG 18:0_18:1_22:4 0.9
FAHFA 28:0;O; FAHFA 4:0/24:0;O 0.89
TG 62:14; TG 20:4_20:4_22:6 0.89
SM 42:2;O3 0.89
Isoleucine 0.89
PS 36:2; PS 18:0_18:2 0.89
Thr-Thr 0.89
CAR 20:0 0.89
HexCer 34:1;O2; HexCer 18:1;O2/16:0 0.89
FA 26:0 0.89
FA 22:6 0.89
TG 44:4 (1); TG 8:0_18:2_18:2 0.89
PE 38:6 (1); PE 18:2_20:4 0.89
TG 60:6; TG 18:1_20:1_22:4 0.89
N-Acetylcitrulline 0.89
Leu-Ile 0.88
SM 36:1;O2; SM 18:1;O2/18:0 0.88
PI 36:4; PI 16:0_20:4 0.88
CAR 16:2 0.88
LPE 19:0 0.88
LPC 20:5/0:0 (2) 0.87
TG 48:4 (1); TG 12:0_18:2_18:2 0.87
TG 60:10; TG 18:1_20:4_22:5 0.87
SM 38:4;O2; SM 21:0;O2/17:4 0.87
FA 24:1 0.87
TG 40:3; TG 10:0_12:0_18:3 0.87
Ergothioneine 0.87
TG 51:1; TG 16:0_17:0_18:1 0.87
FA 20:4 0.87
TG 44:2; TG 10:0_16:0_18:2 0.87
N-Acetylhistamine 0.86
CAR 6:0 0.86
FA 22:0;O 0.86
Argininosuccinic acid 0.86
PC 34:2; PC 16:0_18:2 0.86
PC 42:2; PC 24:0_18:2 0.85
CAR 15:0 0.85
TG 41:2; TG 11:0_12:0_18:2 0.85
TG 44:3; TG 8:0_18:1_18:2 0.85
FA 22:4 0.85
PC O-38:7 0.85
TG 52:1; TG 16:0_18:0_18:1 0.85
TG O-52:2; TG O-18:1_16:0_18:1 0.85
CAR 8:0;O 0.84
TG 44:1; TG 12:0_14:0_18:1 0.84
FA 30:1 0.84
TG 37:1; TG 9:0_10:0_18:1 0.84
PC 38:5; PC 18:1_20:4 0.84
PC 36:2; PC 18:1_18:1 0.84
TG 58:2; TG 16:0_18:1_24:1 0.84
LPE 22:0 0.84
TMAO 0.84
PS 34:2; PS 16:0_18:2 0.83
LPC 18:2/0:0 0.83
TG 39:0; TG 12:0_13:0_14:0 0.83
FA 15:0 0.83
TG 48:3; TG 12:0_18:1_18:2 0.83
LPC 20:3/0:0 0.83
FA 28:0 0.83
PE O-40:8; PE O-18:2_22:6 0.83
FA 27:0 0.83
CAR 14:0;O 0.83
FA 18:1 0.83
N-Acetylornithine 0.83
Xanthosine 0.83
TG 49:1; TG 15:0_16:0_18:1 0.83
TG 52:6 (2); TG 14:0_16:0_22:6 0.82
N,N-Dimethylarginine 0.82
TG 46:1; TG 12:0_16:0_18:1 0.82
FA 18:3 0.82
TG 46:3; TG 10:0_18:1_18:2 0.82
1-beta-Arabinofuranosyluracil 5'-monophosphate 0.82
Phosphoenolpyruvic acid 0.82
PC O-41:11 0.82
Val-Ile 0.82
Guanosine 0.82
Cytidine 3'-monophosphate 0.81
FA 22:5 (1) 0.81
LPE 17:0 0.81
TG 46:4 (1); TG 10:0_18:2_18:2 0.81
Ile-Asp 0.81
Leu-Thr 0.81
FA 25:1 0.81
PC O-36:2 0.81
PC 34:1; PC 16:0_18:1 0.81
PG 34:2 (2); PG 16:0_18:2 0.81
PC 40:2 0.8
PC 36:0; PC 18:0_18:0 0.8
SM 40:2;O2; SM 18:2;O2/22:0 0.8
TG 38:3; TG 8:0_12:0_18:3 0.8
Ser-Leu 0.8
PC O-34:1 0.8
Aconitic acid, cis- 0.8
TG 45:3; TG 10:0_17:1_18:2 0.8
CAR 20:4 0.8
FA 18:2 0.8
FA 16:1 0.8
LPG 18:2 0.8
TG 48:2; TG 14:0_16:0_18:2 0.8
PC 40:6; PC 20:2_20:4 0.8
FA 24:0 0.8
FA 22:2 0.8
TG 58:10 (2); TG 16:0_20:4_22:6 0.8
PC 36:4 (1); PC 18:2_18:2 0.8
PS 40:6; PS 18:0_22:6 0.79
FA 25:0 0.79
TG 60:11; TG 18:2_20:4_22:5 0.79
TG 43:0; TG 10:0_16:0_17:0 0.79
PG O-34:2; PG O-18:2_16:0 0.79
LPE 24:0 0.79
TG 50:4 (1); TG 14:0_18:2_18:2 0.79
SM 36:0;O2 0.79
Daidzein 4'-sulfate 0.78
PE O-34:2; PE O-16:1_18:1 0.78
PG 36:2; PG 18:1_18:1 0.78
PG 34:2 (1); PG 16:0_18:2 0.78
Val-Val 0.78
Ophthalmic acid 0.78
FA 22:5 (2) 0.78
LPS 22:0 0.78
TG 41:1; TG 11:0_12:0_18:1 0.78
Cer 34:0;O3; Cer 18:0;O3/16:0 0.78
FA 32:0 0.78
Val-Leu 0.78
PC 40:5; PC 18:0_22:5 0.78
PE 38:4; PE 18:0_20:4 0.78
TG 50:1; TG 16:0_16:0_18:1 0.78
PE 40:8; PE 18:2_22:6 0.78
PI 40:7; PI 18:1_22:6 0.77
CAR 6:0;O (2) 0.77
CAR 17:0 0.77
Thr-Leu 0.77
Daidzein 0.77
Ala-Ile 0.77
Adenosine 0.77
Cer 36:1;O2; Cer 18:1;O2/18:0 0.77
SM 38:2;O2; SM 21:0;O2/17:2 0.76
Cer 41:2;O2; Cer 18:2;O2/23:0 0.76
Cer 42:3;O2; Cer 18:2;O2/24:1 0.76
PC 38:4; PC 18:0_20:4 0.76
Glu-Lys 0.76
Cytosine 0.76
Genistein 0.76
DG 36:1; DG 18:0_18:1 0.76
TG 47:3; TG 12:0_17:1_18:2 0.76
TG 54:1; TG 16:0_20:0_18:1 0.76
Pro-Pro 0.76
FAHFA 36:3;O; FAHFA 18:2/18:1;O 0.76
LPE 20:4 0.75
TG 46:5; TG 10:0_18:2_18:3 0.75
PC 38:6 (2); PC 16:0_22:6 0.75
PE 34:2; PE 16:0_18:2 0.75
Asparagine 0.75
PE 36:2; PE 18:1_18:1 0.74
CL 70:7; CL 16:1_18:2_18:2_18:2 0.74
FA 16:0 0.74
TG 47:4; TG 11:0_18:2_18:2 0.74
FA 22:3 0.74
Cystine 0.74
TG 50:2; TG 16:0_16:0_18:2 0.74
Disaccharide 0.74
TG 43:2; TG 10:0_15:0_18:2 0.73
CAR 20:2 0.73
Cer 33:1;O2; Cer 17:1;O2/16:0 0.72
LPC 20:0/0:0 0.72
CL 72:8; CL 18:2_18:2_18:2_18:2 0.72
Ser-Ile 0.72
Malonic acid 0.72
TG 45:2; TG 12:0_15:0_18:2 0.72
CAR 20:1 0.72
1-Methyladenosine 0.72
TG 54:7; TG 16:0_18:2_20:5 0.72
PC 39:4; PC 19:0_20:4 0.71
PG 44:12; PG 22:6_22:6 0.71
Glucose 0.71
FA 20:2;O 0.71
Xanthine 0.71
Genistein-4'-glucuronide 0.71
LPI 15:0 0.71
LPC 19:0/0:0 0.71
N-Acetylalanine 0.71
TG 43:1; TG 10:0_15:0_18:1 0.7
PI 38:4; PI 18:0_20:4 0.7
FA 24:1;O 0.7
Cer 36:0;O3; Cer 18:0;O3/18:0 0.69
Val-Tyr 0.69
CL 74:10; CL 18:2_18:2_18:2_20:4 0.69
Betaine 0.69
DG 38:4; DG 18:0_20:4 0.69
FA 26:2 0.69
Ile-Ser 0.69
Cytidine 5'-monophosphate 0.69
PG 36:1; PG 18:0_18:1 0.69
PI 38:6 (1); PI 18:2_20:4 0.69
Methionine sulfoxide 0.69
FAHFA 27:0;O; FAHFA 3:0/24:0;O 0.69
FA 14:1 0.69
PI 36:1; PI 18:0_18:1 0.69
FA 24:3 0.69
N-Acetylgalactosamine 4-sulfate 0.69
TG 52:6 (1); TG 16:1_18:2_18:3 0.68
PE O-36:3; PE O-18:2_18:1 0.68
Trigonelline 0.68
PE O-35:5; PE O-15:1_20:4 0.68
SM 34:1;O2; SM 18:1;O2/16:0 0.68
Taurine 0.68
PC O-39:10 0.68
Cer 42:2;O2; Cer 18:2;O2/24:0 0.68
PE 38:6 (2); PE 16:0_22:6 0.68
TG 48:1; TG 14:0_16:0_18:1 0.68
Histidine 0.67
SM 42:3;O2; SM 29:2;O2/13:1 0.67
Cer 42:2;O3; Cer 18:0;O3/24:2 0.67
HexCer 41:1;O2 0.67
Glutamic acid 0.67
TG 50:3; TG 14:0_18:1_18:2 0.67
PC O-35:8 (2) 0.67
TG 45:0; TG 14:0_15:0_16:0 0.67
Glycocholic acid 0.66
FA 20:5 (1) 0.66
PC O-37:8 0.66
TG 45:1; TG 14:0_15:0_16:1 0.66
Gluconic acid 0.66
Orotic acid 0.66
FA 24:2 0.66
Agmatine 0.66
LPE 18:2 0.66
Cer 40:2;O2; Cer 18:2;O2/22:0 0.65
TG 38:4; TG 8:0_10:0_20:4 0.65
N-Acetylglucosamine 6-phosphate 0.65
DLCL 36:4; DLCL 18:2_18:2 0.65
SM 41:2;O2; SM 18:2;O2/23:0 0.65
N6-Succinyladenosine 0.65
TG 47:2; TG 14:0_15:0_18:2 0.65
PC 37:8 0.64
FA 32:1 0.64
4-Hydroxyisoleucine 0.64
PC 37:2; PC 19:0_18:2 0.64
PE 39:4; PE 19:0_20:4 0.64
Nicotinic acid 0.64
Tryptophan 0.64
LPC 16:1/0:0 0.64
NAE 18:2 0.64
PE O-40:7; PE O-18:1_22:6 0.63
FA 24:5 0.63
Uridine 5-monophosphate 0.63
N-Acetylthreonine 0.63
FA 18:1;O 0.63
FA 18:0;O 0.63
Ile-Gln 0.63
PI 32:0; PI 16:0_16:0 0.63
Val-Asp 0.62
N-Acetylneuraminate 0.62
TG 52:4 (2); TG 16:0_16:0_20:4 0.62
Nicotinamide 0.62
N-epsilon-Methyllysine 0.61
Cer 34:1;O2; Cer 18:1;O2/16:0 0.61
FAHFA 28:1;O; FAHFA 4:0/24:1;O 0.61
FA 36:1 0.61
PI 38:6 (2); PI 16:0_22:6 0.61
SM 33:1;O2; SM 17:1;O2/16:0 0.61
Lactic acid 0.61
PC 36:1; PC 18:0_18:1 0.61
FA 24:0;O 0.61
PE O-38:5 (2); PE O-18:1_20:4 0.6
Stachydrine (proline betaine) 0.6
PS 34:1; PS 16:0_18:1 0.59
LPC 18:3/0:0 0.59
Thiamine 0.59
DG 36:3; DG 18:1_18:2 0.59
PC 44:5 0.59
FA 13:0 0.59
LPC 17:0/0:0 0.59
PC O-34:0 0.59
TG 47:1; TG 15:0_16:0_16:1 0.58
CAR 5:1 0.58
LPE 18:0 0.58
Cer 44:0;O3; Cer 20:0;O3/24:0 0.58
PG 36:4 (1); PG 18:2_18:2 0.58
Cer 44:2;O2; Cer 18:1;O2/26:1 0.58
PC 42:4 (2) 0.57
Phenylacetylaspartic acid 0.57
PC 35:2; PC 17:0_18:2 0.57
N-Acetylcarnosine 0.57
Glycine 0.57
N-Acetylleucine 0.57
SM 42:2;O2; SM 18:1;O2/24:1 0.57
PE 34:1; PE 16:0_18:1 0.56
Citric acid 0.56
Ala-Ala 0.56
Trisaccharide 0.56
FA 34:2 0.56
Cer 44:1;O2; Cer 20:1;O2/24:0 0.56
NAE 16:0 0.56
Uric acid 0.55
PE 42:7;O; PE 20:4_22:3;O 0.55
PC 38:2; PC 18:0_20:2 0.55
DG 38:6; DG 16:0_22:6 0.55
CE 20:4 0.55
TG 56:1; TG 16:0_22:0_18:1 0.55
PC 42:5; PC 22:1_20:4 0.54
LPI 18:0 0.54
CAR 14:2;O 0.54
TG 62:11; TG 18:2_22:4_22:5 0.53
FA 24:4 0.53
Carnosine 0.53
Cysteine-glutathione disulfide 0.53
Cer 38:2;O2; Cer 18:2;O2/20:0 0.53
LPC 20:4/0:0 (2) 0.53
PC 33:1; PC 15:0_18:1 0.53
CAR 4:0 0.53
Val-Glu 0.53
CoQ8 0.53
Urocanic acid 0.52
FA 24:6 0.52
FA 20:3 0.52
Glutamine 0.52
PE 40:6; PE 18:0_22:6 0.52
PS 37:4; PS 17:0_20:4 0.52
PE 40:4; PE 18:0_22:4 0.52
Adenine 0.52
Choline 0.52
SM 40:4;O2 0.52
LPE O-18:2 0.52
LPC 18:1/0:0 0.51
N-gamma-Glu-Leu 0.51
PE 37:2; PE 19:0_18:2 0.51
N-Acetylserine 0.51
FA 34:1 0.51
Uridine 0.51
Cer 43:1;O3 0.51
LPG 18:0 0.51
PC O-44:6 0.5
2-Hydroxybutyric acid 0.5
PC 44:4 0.5
Cer 42:1;O2; Cer 18:1;O2/24:0 0.5
Tetrasaccharide 0.5
PC 35:1; PC 17:0_18:1 0.5
DG 36:5; DG 18:2_18:3 0.5
Val-Gln 0.5
PE 31:0; PE 15:0_16:0 0.49
Glutathione (reduced) 0.49
gamma-Glu-Cys 0.49
CL 72:7; CL 18:1_18:2_18:2_18:2 0.49
3-Hydroxyisobutyric acid 0.49
Hypoxanthine 0.49
Indolelactic acid 0.49
Ser-Glu 0.48
Pro-Asp 0.48
LPC 22:1/0:0 0.48
PE O-40:5; PE O-18:1_22:4 0.48
PC 37:4; PC 17:0_20:4 0.48
FA 26:6 0.48
LPC 22:4/0:0 0.48
S-Adenosylhomocysteine 0.48
PG 40:8; PG 18:2_22:6 0.48
PG 36:3; PG 18:1_18:2 0.48
LPC 16:0/0:0 0.47
PC 41:1 0.47
CAR 5:0 0.47
PE O-38:2 (1); PE O-20:0_18:2 0.47
PC 31:1 0.47
DG 40:6; DG 18:2_22:4 0.47
Cytidine 5'-diphosphocholine 0.47
FA 28:6;O 0.47
1-Methyluric acid 0.46
Fumaric acid 0.46
NAOrn 17:0;O 0.46
alpha-Hydroxyglutaric acid 0.46
Cer 43:0;O3; Cer 18:0;O3/25:0 0.46
Cer 43:1;O2; Cer 18:1;O2/25:0 0.45
Arg-Pro 0.45
DG 36:4 (1); DG 18:2_18:2 0.45
Ornithine 0.45
PC O-37:9 0.45
Gln-Leu 0.45
gamma-Glu-Leu 0.45
DG 40:7; DG 18:2_22:5 0.45
LPE 18:1 0.45
CAR 4:1;O2 0.45
DG 40:8; DG 18:2_22:6 0.44
PC 32:0; PC 16:0_16:0 0.44
Val-Asn 0.44
LPE O-16:1 0.44
Serine 0.44
LPC 22:0/0:0 0.44
FA 26:5 0.44
PI 40:5; PI 18:0_22:5 0.44
N,N-Dimethylvaline 0.44
PE O-38:2 (2); PE O-18:1_20:1 0.44
FA 16:2 0.43
Adenosine 3'-monophosphate 0.43
Ala-Val 0.43
PS 36:1; PS 18:0_18:1 0.43
Xanthosine 5'-monophosphate 0.43
Pyridoxal 5-phosphate 0.43
3'-Dephosphocoenzyme A 0.43
CoQ9 0.43
PC 42:1 0.43
Cer 41:1;O2; Cer 18:1;O2/23:0 0.42
N-Acetylglucosaminylasparagine 0.42
Cer 42:0;O3; Cer 18:0;O3/24:0 0.42
PS 40:5; PS 18:0_22:5 0.42
CAR 18:1;O 0.41
LPC O-16:0 0.41
SM 38:1;O2 0.41
Cer 40:1;O2; Cer 18:1;O2/22:0 0.41
PI 34:2; PI 16:0_18:2 0.41
CAR 3:0 0.41
Adenylosuccinic acid 0.41
Uridine 5'-diphosphoacetylglucosamine 0.41
Proline 0.41
LPC 20:2/0:0 0.41
PE 38:1; PE 18:0_20:1 0.4
PG 38:5; PG 18:1_20:4 0.4
PC 40:1 0.4
Cer 38:1;O2; Cer 18:1;O2/20:0 0.4
LPC 15:0/0:0 0.4
Pantothenic acid 0.4
Vanillin-4-sulfate 0.39
SM 43:1;O2 0.39
SM 41:1;O2; SM 18:1;O2/23:0 0.39
LPE 22:4 0.39
Serotonin 0.38
Pseudouridine 0.38
Cer 42:1;O3; Cer 18:0;O3/24:1 0.38
DG 36:4 (2); DG 16:0_20:4 0.38
PE 40:5; PE 18:0_22:5 0.37
PE 38:2; PE 18:0_20:2 0.37
LPE 20:2 0.37
Glutaric acid 0.37
Alanine 0.37
Xanthurenic acid 0.37
LPC 20:1/0:0 0.37
PG 38:6 (1); PG 18:2_20:4 0.37
PE 36:1; PE 18:0_18:1 0.37
Cer 41:0;O3; Cer 18:0;O3/23:0 0.36
CE 22:6 0.36
Sarcosine 0.36
Deoxycytidine 0.36
TG 48:0; TG 15:0_16:0_17:0 0.36
PE O-37:5; PE O-17:1_20:4 0.36
PI 36:2; PI 18:0_18:2 0.36
Glucuronic acid 0.35
DG 40:4; DG 18:0_22:4 0.35
PE O-39:5; PE O-17:1_22:4 0.35
Suberic acid 0.35
Trimethyllysine 0.35
CL 72:6; CL 18:1_18:1_18:2_18:2 0.35
CL 74:7; CL 18:1_18:1_18:2_20:3 0.34
PE O-35:2; PE O-17:1_18:1 0.34
Pentose X-phosphate 0.34
Gly-Glu 0.34
PC 33:0; PC 16:0_17:0 0.33
Cer 38:0;O3; Cer 18:0;O3/20:0 0.33
Thymine 0.33
Kynurenine 0.33
LPI 16:0 0.33
Phe-Phe 0.33
PG 42:10; PG 20:4_22:6 0.33
FA 18:4 0.33
CAR 4:0;O 0.33
CAR 6:0;O (1) 0.33
Cer 34:1;O3; Cer 18:1;O2/16:0;(OH)2 0.33
Uridine diphosphate glucuronic acid 0.33
Glu-Gln 0.33
CL 70:5; CL 16:0_18:1_18:2_18:2 0.33
Tyramine 0.33
N-Acetylarginine 0.32
Creatine 0.32
Aconitic acid, trans- 0.32
N-Acetylhistidine 0.32
Allantoin 0.32
gamma-Glu-Gln 0.32
4-Guanidinobutyric acid 0.31
Thymidine 0.31
PC 42:4 (1) 0.31
SM 39:1;O2 0.31
NAOrn 19:0;O 0.31
Flavine mononucleotide 0.31
Acetylcholine 0.31
PS 40:1; PS 22:0_18:1 0.31
PS 38:1; PS 20:0_18:1 0.3
N-Acetylvaline 0.3
PE O-32:1; PE O-16:1_16:0 0.3
DG 36:2; DG 18:0_18:2 0.3
N6-Threonylcarbamoyladenosine 0.3
LPC 24:1/0:0 0.3
trans-Crotonobetaine 0.3
Val-Phe 0.3
LPC 18:0/0:0 0.3
Flavin adenine dinucleotide 0.3
Inosine 5'-monophosphate 0.3
Succinic acid 0.3
LPC 24:2/0:0 0.3
Pro-Ala 0.3
S-Succinylcysteine 0.29
Fructose 6-phosphate 0.29
PC 33:2; PC 15:0_18:2 0.29
DG 34:1; DG 16:0_18:1 0.29
S-Lactoylglutathione 0.29
alpha-Ketoglutaric acid 0.29
Cer 40:0;O3; Cer 18:0;O3/22:0 0.28
Ile-Phe 0.28
Guanosine 5'-monophosphate 0.28
DG 32:0; DG 16:0_16:0 0.28
SM 40:1;O2; SM 18:1;O2/22:0 0.28
DG 34:3; DG 16:1_18:2 0.28
PE 39:6; PE 17:0_22:6 0.28
LPS 18:0 0.28
alpha-Aminoadipic acid 0.28
CAR 22:2 0.27
4-Acetamidobutanoic acid 0.27
NAOrn 27:1;O 0.27
N-Acetylputrescine 0.27
LPE 22:5 0.27
PC 34:0; PC 16:0_18:0 0.27
Uridine diphosphate glucose 0.26
NAE 18:0 0.26
PE O-36:2; PE O-18:1_18:1 0.26
1-Methylhistidine 0.26
PC 31:0; PC 15:0_16:0 0.26
SM 42:1;O2; SM 18:1;O2/24:0 0.26
3-Hydroxybutyric acid 0.26
Creatinine 0.26
LPE 22:6 0.26
CAR 2:0 0.26
Carnitine 0.25
Inosine 0.25
Aspartic acid 0.25
LPC 24:0/0:0 0.25
DG 38:5; DG 16:0_22:5 0.25
Oxalic acid 0.25
SM 34:0;O2 0.25
HexCer 42:1;O2 0.24
Glutathione (oxidized) 0.24
Ala-Leu 0.24
LPC 22:6/0:0 0.24
LPG 16:0 0.24
LPC 23:0/0:0 0.23
Phenol sulfate 0.23
LPC 22:5/0:0 0.23
FA 16:0;O 0.23
TG O-54:2; TG O-20:0_16:0_18:2 0.22
LPE 16:0 0.22
FAHFA 40:4;O; FAHFA 22:4/18:0;O 0.22
Cytidine 5'-diphosphate ethanolamine 0.22
PC O-36:0 0.22
5'-S-Methyl-5'-thioadenosine 0.22
PC 37:6; PC 15:0_22:6 0.22
N-Acetylaspartic acid 0.22
HexCer 40:1;O2 0.22
Malic acid 0.21
Cysteic acid 0.21
Acetyl-beta-alanine 0.21
PG 32:0; PG 16:0_16:0 0.21
gamma-Glu-Glu 0.2
Urea 0.19
Phenylacetaldehyde 0.19
LPS 17:0 0.19
PC 35:4; PC 15:0_20:4 0.19
Pyruvic acid 0.17
FA 20:5 (2) 0.17
ST 27:1;O;S 0.17
Pyridoxal 0.16
FA 15:1 0.14
Cytidine 0.13
Model performance: Q2 = 0.980, p < 0.001 (based on 1000 permutations, 5-fold cross-validation).
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Explorer data - PCA, PLS-DA

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