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Sci Rep. 2018 May 8;8(1):7137. doi: 10.1038/s41598-018-25552-z.
Simultaneous quantification of serum monounsaturated and polyunsaturated phosphatidylcholines as potential biomarkers for diagnosing non-small cell lung cancer.
Chen Y, Ma Z, Zhong J, Li L, Min L, Xu L, Li H, Zhang J, Wu W, Dai L.
Analytical methods | |||||
|---|---|---|---|---|---|
| Comparative study | #1 | #2 | #3 | #4 | |
| Chromatography | LC | LC | GC | LC | |
| Ion source | ESI | ESI | EI | ESI | |
| Positive/Negative mode | positive | negative | – | both | |
| Mass analyzer | Q-TOF | Q-TOF | TOF | Q-TOF | |
| Identification level | MS/MS | MS/MS | – | – | |
Sample information | |||||
|---|---|---|---|---|---|
| Comparative study | #1 | #2 | #3 | #4 | |
| Country | China | China | China | China | |
| Specimen | serum | serum | serum | serum | |
| Marker function | diagnosis | diagnosis | diagnosis | diagnosis | |
| Participants(Case) | Cancer type | NSCLC | NSCLC | NSCLC | NSCLC |
| Stage | I, II | I, II | I, II | I, II | |
| Number | 90 | 90 | 90 | 90 | |
| Gender (M,F) | 40, 50 | 40, 50 | 40, 50 | 40, 50 | |
| Mean age (range) (M,F) | 58.1 ± 9.0 | 58.1 ± 9.0 | 58.1 ± 9.0 | 58.1 ± 9.0 | |
| Smoking status | – | – | – | – | |
| Participants(Control) | Type | healthy | healthy | healthy | healthy |
| Number | 90 | 90 | 90 | 90 | |
| Gender (M,F) | 42, 48 | 42, 48 | 42, 48 | 42, 48 | |
| Mean age (range) (M,F) | 53.0 ± 11.8 | 53.0 ± 11.8 | 53.0 ± 11.8 | 53.0 ± 11.8 | |
| Smoking status | – | – | – | – | |
Data processing and metabolite identification | |
|---|---|
| Data processing software | Analyst TF, XCMS |
| Database search | in-house |
Statistical analysis | |
|---|---|
| Differential analysis method | PCA, OPLS-DA |
| Classification method | ROC curve |
| Survival analysis method | – |
Lung cancer-related metabolites identified in the paper
| Metabolite | Author-emphasized biomarkers | Mean concentration (case) | Mean concentration (control) | Fold change (case/control) | P-value | FDR | VIP |
|---|---|---|---|---|---|---|---|
| PC(16:0/16:0) | – | 10094.11 ng/mL | 8855.64 ng/mL | 1.14 | 0.10 | 0.10 | – |
| PC(24:1/20:4) | – | 104.6 ng/mL | 78.53 ng/mL | 1.33 | 0.01 | 0.02 | – |
| PC(15:0/18:3) | – | 107.03 ng/mL | 89.66 ng/mL | 1.19 | 0.20 | 0.17 | – |
| PC(20:5/20:4) | – | 113.74 ng/mL | 103.25 ng/mL | 1.10 | 0.43 | 0.30 | – |
| PC(18:0/20:5) | – | 11830.36 ng/mL | 9044.54 ng/mL | 1.31 | 0.03 | 0.04 | – |
| PC(20:4/24:0) | – | 119.34 ng/mL | 123.08 ng/mL | 0.97 | 0.74 | 0.42 | – |
| PC(19:0/18:2) | – | 1200.51 ng/mL | 1378.44 ng/mL | 0.87 | 0.09 | 0.09 | – |
| PC(20:5/15:0) | – | 121.23 ng/mL | 104.1 ng/mL | 1.16 | 0.35 | 0.26 | – |
| PC(22:0/20:4) | – | 124.58 ng/mL | 175.44 ng/mL | 0.71 | 0.03 | 0.04 | – |
| PC(24:4/17:2) | V | 128.19 ng/mL | 167.95 ng/mL | 0.76 | 3.78e-03 | 0.01 | – |
| PC(18:0/16:0) | V | 13251.6 ng/mL | 10152.58 ng/mL | 1.31 | 5.27e-03 | 0.02 | – |
| PC(18:1/20:4) | – | 13268.59 ng/mL | 13353.05 ng/mL | 0.99 | 0.96 | 0.49 | – |
| PC(16:1/22:6) | – | 1389.09 ng/mL | 1444.44 ng/mL | 0.96 | 0.77 | 0.43 | – |
| PC(16:0/18:0) | – | 140.06 ng/mL | 117.01 ng/mL | 1.20 | 0.07 | 0.07 | – |
| PC(14:0/20:4) | – | 1402.49 ng/mL | 1290.82 ng/mL | 1.09 | 0.56 | 0.36 | – |
| PC(19:0/20:3) | – | 141.86 ng/mL | 123.29 ng/mL | 1.15 | 0.36 | 0.26 | – |
| PC(22:6/21:0) | – | 142.05 ng/mL | 159.1 ng/mL | 0.89 | 0.25 | 0.20 | – |
| PC(15:0/18:1) | V | 1455.64 ng/mL | 974.53 ng/mL | 1.49 | 8.26e-03 | 0.02 | – |
| PC(22:5/22:6) | – | 1457.7 ng/mL | 1282.42 ng/mL | 1.14 | 0.09 | 0.02 | – |
| PC(15:0/18:2) | V | 1546.56 ng/mL | 1950.71 ng/mL | 0.79 | 7.15e-03 | 0.02 | – |
| PC(22:0/18:1) | – | 155.05 ng/mL | 139.53 ng/mL | 1.11 | 0.30 | 0.23 | – |
| PC(20:4/22:4) | – | 159.63 ng/mL | 165.79 ng/mL | 0.96 | 0.70 | 0.41 | – |
| PC(17:2/2:0) | V | 163.47 ng/mL | 340.06 ng/mL | 0.48 | 1.86e-05 | 6.38e-04 | – |
| PC(18:0/18:2) | – | 163154.58 ng/mL | 176296.51 ng/mL | 0.93 | 0.28 | 0.22 | – |
| PC(20:3/12:0) | – | 170 ng/mL | 112.85 ng/mL | 1.51 | 0.01 | 0.03 | – |
| PC(16:1/20:5) | – | 174.17 ng/mL | 119.98 ng/mL | 1.45 | 0.03 | 0.04 | – |
| PC(23:0/20:4) | – | 177.55 ng/mL | 156.4 ng/mL | 1.14 | 0.17 | 0.15 | – |
| PC(22:6/20:5) | – | 18.13 ng/mL | 19.55 ng/mL | 0.93 | 0.67 | 0.40 | – |
| PC(18:0/24:4) | – | 184.49 ng/mL | 174.66 ng/mL | 1.06 | 0.61 | 0.38 | – |
| PC(24:0/18:1) | – | 185.51 ng/mL | 157.4 ng/mL | 1.18 | 0.18 | 0.15 | – |
| PC(14:0/20:5) | – | 200.35 ng/mL | 208.58 ng/mL | 0.96 | 0.74 | 0.42 | – |
| PC(17:0/20:4) | – | 2040.32 ng/mL | 2444.92 ng/mL | 0.83 | 0.05 | 0.06 | – |
| PC(26:1/16:1) | – | 207.38 ng/mL | 223.27 ng/mL | 0.93 | 0.50 | 0.33 | – |
| PC(18:0/22:6) | – | 21841.19 ng/mL | 20693.65 ng/mL | 1.06 | 0.49 | 0.33 | – |
| PC(16:0/20:5) | – | 22087.92 ng/mL | 18949.11 ng/mL | 1.17 | 0.32 | 0.24 | – |
| PC(17:0/18:0) | – | 232.32 ng/mL | 271.59 ng/mL | 0.86 | 0.10 | 0.10 | – |
| PC(18:4/3:0) | V | 235.84 ng/mL | 411.84 ng/mL | 0.57 | 1.18e-03 | 6.07e-03 | – |
| PC(26:2/13:0) | – | 240.06 ng/mL | 227.89 ng/mL | 1.05 | 0.66 | 0.40 | – |
| PC(20:1/20:3) | – | 242.84 ng/mL | 235.42 ng/mL | 1.03 | 0.64 | 0.39 | – |
| PC(22:5/7:0) | – | 246.13 ng/mL | 263.28 ng/mL | 0.93 | 0.65 | 0.39 | – |
| PC(18:2/18:2) | V | 25110.02 ng/mL | 37034.05 ng/mL | 0.68 | 1.05e-03 | 5.81e-03 | – |
| PC(17:0/18:1) | – | 2536.8 ng/mL | 2087.97 ng/mL | 1.21 | 0.07 | 0.07 | – |
| PC(22:6/20:1) | – | 256.54 ng/mL | 223.9 ng/mL | 1.15 | 0.18 | 0.15 | – |
| PC(16:0/18:1) | – | 25906.69 ng/mL | 29510.92 ng/mL | 0.88 | 0.05 | 0.06 | – |
| PC(16:0/20:3) | V | 2686.1 ng/mL | 4173.25 ng/mL | 0.64 | 1.42e-03 | 6.48e-03 | – |
| PC(16:0/18:3) | V | 269.38 ng/mL | 436.53 ng/mL | 0.62 | 1.13e-04 | 2.27e-03 | – |
| PC(16:0/14:1) | – | 275.77 ng/mL | 172.01 ng/mL | 1.60 | 0.05 | 0.06 | – |
| PC(20:2/22:6) | – | 279.93 ng/mL | 226.7 ng/mL | 1.23 | 0.03 | 0.05 | – |
| PC(20:3/20:4) | – | 300.11 ng/mL | 350.8 ng/mL | 0.86 | 0.11 | 0.10 | – |
| PC(16:1/18:3) | – | 312.25 ng/mL | 295.24 ng/mL | 1.06 | 0.64 | 0.39 | – |
| PC(16:1/20:4) | – | 3293.54 ng/mL | 3498.54 ng/mL | 0.94 | 0.63 | 0.38 | – |
| PC(20:4/22:1) | – | 338.61 ng/mL | 311.97 ng/mL | 1.09 | 0.55 | 0.35 | – |
| PC(16:0/14:0) | – | 34.86 ng/mL | 41.39 ng/mL | 0.84 | 0.04 | 0.05 | – |
| PC(22:1/18:1) | – | 342.73 ng/mL | 351.95 ng/mL | 0.97 | 0.81 | 0.44 | – |
| PC(22:6/18:2) | – | 343.23 ng/mL | 302.29 ng/mL | 1.14 | 0.07 | 0.08 | – |
| PC(14:0/18:2) | – | 3582.98 ng/mL | 4360.35 ng/mL | 0.82 | 0.11 | 0.10 | – |
| PC(18:0/18:1) | – | 363.14 ng/mL | 350.67 ng/mL | 1.04 | 0.74 | 0.42 | – |
| PC(18:0/20:3) | – | 36541.57 ng/mL | 28218.05 ng/mL | 1.29 | 0.04 | 0.05 | – |
| PC(18:0/22:5) | – | 3775.85 ng/mL | 3660.31 ng/mL | 1.03 | 0.69 | 0.41 | – |
| PC(18:1/22:6) | – | 4078.03 ng/mL | 4084.22 ng/mL | 1.00 | 0.99 | 0.49 | – |
| PC(19:0/20:4) | – | 411.12 ng/mL | 479.23 ng/mL | 0.86 | 0.09 | 0.09 | – |
| PC(19:0/18:1) | – | 477.29 ng/mL | 545.53 ng/mL | 0.87 | 0.10 | 0.09 | – |
| PC(22:1/18:2) | – | 502.72 ng/mL | 445.59 ng/mL | 1.13 | 0.09 | 0.02 | – |
| PC(15:0/22:6) | V | 512.71 ng/mL | 734.49 ng/mL | 0.70 | 4.00e-04 | 3.63e-03 | – |
| PC(18:0/20:1) | V | 518.4 ng/mL | 347.2 ng/mL | 1.49 | 1.96e-03 | 0.03 | – |
| PC(26:2/8:0) | – | 522.14 ng/mL | 591.42 ng/mL | 0.88 | 0.59 | 0.37 | – |
| PC(22:6/17:0) | – | 529.87 ng/mL | 647.27 ng/mL | 0.82 | 0.12 | 0.11 | – |
| PC(15:0/20:4) | – | 55.07 ng/mL | 42.68 ng/mL | 1.29 | 0.06 | 0.07 | – |
| PC(22:6/15:0) | – | 561.26 ng/mL | 413.09 ng/mL | 1.36 | 0.20 | 0.17 | – |
| PC(16:0/22:6) | – | 57560.48 ng/mL | 66739.77 ng/mL | 0.86 | 0.04 | 0.05 | – |
| PC(18:0/20:4) | – | 57760.34 ng/mL | 60476.63 ng/mL | 0.96 | 0.63 | 0.38 | – |
| PC(17:0/18:2) | V | 5810.28 ng/mL | 7593.07 ng/mL | 0.77 | 5.72e-04 | 4.36e-03 | – |
| PC(14:0/22:6) | – | 594.49 ng/mL | 667 ng/mL | 0.89 | 0.30 | 0.23 | – |
| PC(17:0/22:5) | – | 607.42 ng/mL | 627.51 ng/mL | 0.97 | 0.69 | 0.41 | – |
| PC(18:0/20:2) | – | 6103.35 ng/mL | 4748.18 ng/mL | 1.29 | 0.05 | 0.06 | – |
| PC(18:0/22:4) | – | 653.71 ng/mL | 652.32 ng/mL | 1.00 | 0.98 | 0.49 | – |
| PC(15:1/4:0) | – | 71.83 ng/mL | 101.28 ng/mL | 0.71 | 0.01 | 0.03 | – |
| PC(22:5/20:4) | – | 74.62 ng/mL | 90.12 ng/mL | 0.83 | 0.30 | 0.23 | – |
| PC(16:0/20:4) | – | 76576.82 ng/mL | 72744.63 ng/mL | 1.05 | 0.62 | 0.38 | – |
| PC(16:0/16:1) | – | 774.49 ng/mL | 944.72 ng/mL | 0.82 | 0.06 | 0.04 | – |
| PC(23:0/20:5) | – | 904.67 ng/mL | 782.35 ng/mL | 1.16 | 0.12 | 0.11 | – |
| PC(18:2/20:4) | – | 9076.63 ng/mL | 11530.32 ng/mL | 0.79 | 0.03 | 0.04 | – |
| PC(16:0/18:2) | – | 930.98 ng/mL | 979.69 ng/mL | 0.95 | 0.66 | 0.39 | – |
| PC(17:0/20:3) | – | 967.08 ng/mL | 955.46 ng/mL | 1.01 | 0.92 | 0.48 | – |
| PC(17:0/20:5) | – | 99.9 ng/mL | 126.39 ng/mL | 0.79 | 0.06 | 0.02 | – |
| 4-androsten-19-ol-3,17-dione | – | – | – | 11.59 | – | – | 3.67 |
| galactonic acid | – | – | – | 6.64 | – | – | 4.26 |
| inosine | – | – | – | 4.17 | – | – | 1.72 |
| 5,10-methylenetrahydrofolate | – | – | – | 3.80 | – | – | 1.11 |
| PC(18:3/0:0) | V | – | – | 2.11 | – | – | 1.57 |
| DL-lactate | – | – | – | 2.03 | – | – | 2.41 |
| D-(glycerol-1-phosphate) | – | – | – | 1.90 | – | – | 2.91 |
| PC(O-16:0/0:0) | V | – | – | 1.83 | – | – | 1.29 |
| mannose | – | – | – | 1.74 | – | – | 1.59 |
| PC(18:4/22:6) | V | – | – | 1.69 | – | – | 1.03 |
| prostaglandin E2 | – | – | – | 1.68 | – | – | 1.06 |
| PE(18:1/0:0) | – | – | – | 1.67 | – | – | 1.11 |
| PC(18:0/22:6) | V | – | – | 1.64 | – | – | 1.57 |
| PC(16:1/0:0) | V | – | – | 1.62 | – | – | 1.08 |
| 3-hydroxybutyric acid | – | – | – | 1.60 | – | – | 3.29 |
| PC(15:1/22:6) | V | – | – | 1.57 | – | – | 1.54 |
| PE(18:2/0:0) | – | – | – | 1.57 | – | – | 1.26 |
| L-prolyl-L-phenylalanine | – | – | – | 1.50 | – | – | 1.67 |
| PC(O-16:1/0:0) | V | – | – | 1.49 | – | – | 1.34 |
| PE(16:0/0:0) | – | – | – | 1.48 | – | – | 1.35 |
| PC(19:0/0:0) | V | – | – | 1.45 | – | – | 1.34 |
| 2-hydroxy-3-methylbutyric acid | – | – | – | 1.39 | – | – | 1.09 |
| PC(17:2/24:4) | V | – | – | 1.39 | – | – | 1.35 |
| PE(18:0/0:0) | – | – | – | 1.34 | – | – | 1.04 |
| 4-acetylbutyric acid | – | – | – | 1.32 | – | – | 1.56 |
| PE(22:2/12:0) | – | – | – | 1.29 | – | – | 1.15 |
| glycochenodeoxycholate | – | – | – | 1.28 | – | – | 1.07 |
| PA(18:2/18:0) | – | – | – | 1.21 | – | – | 1.81 |
| 2-oxoadipic acid | – | – | – | 1.18 | – | – | 1.79 |
| ethanolamine | – | – | – | 0.88 | – | – | 1.32 |
| β-glycerophosphoric acid | – | – | – | 0.87 | – | – | 1.39 |
| palmitic acid | – | – | – | 0.86 | – | – | 1.04 |
| lyxose | – | – | – | 0.85 | – | – | 1.45 |
| arachidonic acid | – | – | – | 0.84 | – | – | 1.26 |
| 2-deoxyerythritol | – | – | – | 0.83 | – | – | 1.30 |
| 2-hydroxypyridine | – | – | – | 0.83 | – | – | 1.10 |
| glucose 1-phosphate | – | – | – | 0.82 | – | – | 1.52 |
| 3-(2-hydroxyphenyl)propionic acid | – | – | – | 0.81 | – | – | 1.50 |
| cis-(6,9,12)-linolenic acid | – | – | – | 0.80 | – | – | 1.25 |
| sedoheptulose | – | – | – | 0.77 | – | – | 1.28 |
| aspartic acid | – | – | – | 0.76 | – | – | 1.21 |
| isoleucine | – | – | – | 0.74 | – | – | 1.37 |
| 4-aminobutyric acid | – | – | – | 0.67 | – | – | 1.24 |
| 1-methylxanthine | – | – | – | 0.63 | – | – | 1.01 |
| p-cresol | – | – | – | 0.60 | – | – | 1.17 |
| xanthine | – | – | – | 0.52 | – | – | 1.29 |
| PC(20:0/0:0) | V | – | – | 0.51 | – | – | 1.48 |
| 3-hydroxybutyric acid | – | – | – | 0.50 | – | – | 1.54 |
| L-palmitoylcarnitine | – | – | – | 0.50 | – | – | 1.62 |
| theophylline | – | – | – | 0.42 | – | – | 1.19 |
| hippuric acid | – | – | – | 0.41 | – | – | 1.22 |
| β-octylglucoside | – | – | – | 0.39 | – | – | 1.73 |
| PC(O-18:3/0:0) | V | – | – | 0.37 | – | – | 1.62 |
| PC(10:0/22:2) | – | – | – | 0.36 | – | – | 1.49 |
| isovaleric acid | – | – | – | 0.35 | – | – | 1.60 |
| biliverdin | – | – | – | 0.29 | – | – | 1.11 |
| Metabolite | Author-emphasized biomarkers | Cutoff value | AUROC (95%CI) | Sensitivity (%) | Specificity (%) | Accuracy (%) |
|---|---|---|---|---|---|---|
| PC(16:0/16:0) | – | – | – | – | – | – |
| PC(24:1/20:4) | – | – | – | – | – | – |
| PC(15:0/18:3) | – | – | – | – | – | – |
| PC(20:5/20:4) | – | – | – | – | – | – |
| PC(18:0/20:5) | – | – | – | – | – | – |
| PC(20:4/24:0) | – | – | – | – | – | – |
| PC(19:0/18:2) | – | – | – | – | – | – |
| PC(20:5/15:0) | – | – | – | – | – | – |
| PC(22:0/20:4) | – | – | – | – | – | – |
| PC(24:4/17:2) | V | – | 0.273 (0.139–0.407), combination of down-regulated PCs: 0.897 (0.818–0.975), combination of 12 altered PCs: 1.000 (1.000–1.000) | 70, combination of down-regulated PCs: 90.0, combination of 12 altered PCs: 100 | 80, combination of down-regulated PCs: 76.7, combination of 12 altered PCs: 100 | – |
| PC(18:0/16:0) | V | – | 0.763 (0.641–0.885), combination of up-regulated PCs: 0.811 (0.703–0.919), combination of 12 altered PCs: 1.000 (1.000–1.000) | 73.3, combination of up-regulated PCs: 76.7, combination of 12 altered PCs: 100 | 76.7, combination of up-regulated PCs: 70.0, combination of 12 altered PCs: 100 | – |
| PC(18:1/20:4) | – | – | – | – | – | – |
| PC(16:1/22:6) | – | – | – | – | – | – |
| PC(16:0/18:0) | – | – | – | – | – | – |
| PC(14:0/20:4) | – | – | – | – | – | – |
| PC(19:0/20:3) | – | – | – | – | – | – |
| PC(22:6/21:0) | – | – | – | – | – | – |
| PC(15:0/18:1) | V | – | 0.717 (0.586–0.848), combination of up-regulated PCs: 0.811 (0.703–0.919), combination of 12 altered PCs: 1.000 (1.000–1.000) | 60, combination of up-regulated PCs: 76.7, combination of 12 altered PCs: 100 | 80, combination of up-regulated PCs: 70.0, combination of 12 altered PCs: 100 | – |
| PC(22:5/22:6) | – | – | – | – | – | – |
| PC(15:0/18:2) | V | – | 0.283 (0.147–0.420), combination of down-regulated PCs: 0.897 (0.818–0.975), combination of 12 altered PCs: 1.000 (1.000–1.000) | 56.7, combination of down-regulated PCs: 90.0, combination of 12 altered PCs: 100 | 90, combination of down-regulated PCs: 76.7, combination of 12 altered PCs: 100 | – |
| PC(22:0/18:1) | – | – | – | – | – | – |
| PC(20:4/22:4) | – | – | – | – | – | – |
| PC(17:2/2:0) | V | – | 0.183 (0.078–0.288), 0.897 (0.818–0.975) combination of down-regulated PCs | 66.7, combination of down-regulated PCs: 90.0, combination of 12 altered PCs: 100 | 86.7, combination of down-regulated PCs: 76.7, combination of 12 altered PCs: 100 | – |
| PC(18:0/18:2) | – | – | – | – | – | – |
| PC(20:3/12:0) | – | – | – | – | – | – |
| PC(16:1/20:5) | – | – | – | – | – | – |
| PC(23:0/20:4) | – | – | – | – | – | – |
| PC(22:6/20:5) | – | – | – | – | – | – |
| PC(18:0/24:4) | – | – | – | – | – | – |
| PC(24:0/18:1) | – | – | – | – | – | – |
| PC(14:0/20:5) | – | – | – | – | – | – |
| PC(17:0/20:4) | – | – | – | – | – | – |
| PC(26:1/16:1) | – | – | – | – | – | – |
| PC(18:0/22:6) | – | – | – | – | – | – |
| PC(16:0/20:5) | – | – | – | – | – | – |
| PC(17:0/18:0) | – | – | – | – | – | – |
| PC(18:4/3:0) | V | – | 0.233 (0.110–0.356), 0.897 (0.818–0.975) combination of down-regulated PCs | 66.7, combination of down-regulated PCs: 90.0, combination of 12 altered PCs: 100 | 83.3, combination of down-regulated PCs: 76.7, combination of 12 altered PCs: 100 | – |
| PC(26:2/13:0) | – | – | – | – | – | – |
| PC(20:1/20:3) | – | – | – | – | – | – |
| PC(22:5/7:0) | – | – | – | – | – | – |
| PC(18:2/18:2) | V | – | 0.254 (0.128–0.381), combination of down-regulated PCs: 0.897 (0.818–0.975), combination of 12 altered PCs: 1.000 (1.000–1.000) | 53.3, combination of down-regulated PCs: 90.0, combination of 12 altered PCs: 100 | 93.3, combination of down-regulated PCs: 76.7, combination of 12 altered PCs: 100 | – |
| PC(17:0/18:1) | – | – | – | – | – | – |
| PC(22:6/20:1) | – | – | – | – | – | – |
| PC(16:0/18:1) | – | – | – | – | – | – |
| PC(16:0/20:3) | V | – | 0.252 (0.126–0.378), combination of down-regulated PCs: 0.897 (0.818–0.975), combination of 12 altered PCs: 1.000 (1.000–1.000) | 60, combination of down-regulated PCs: 90.0, combination of 12 altered PCs: 100 | 90, combination of down-regulated PCs: 76.7, combination of 12 altered PCs: 100 | – |
| PC(16:0/18:3) | V | – | 0.218 (0.101–0.335), combination of down-regulated PCs: 0.897 (0.818–0.975), combination of 12 altered PCs: 1.000 (1.000–1.000) | 83.8, combination of down-regulated PCs: 90.0, combination of 12 altered PCs: 100 | 70, combination of down-regulated PCs: 76.7, combination of 12 altered PCs: 100 | – |
| PC(16:0/14:1) | – | – | – | – | – | – |
| PC(20:2/22:6) | – | – | – | – | – | – |
| PC(20:3/20:4) | – | – | – | – | – | – |
| PC(16:1/18:3) | – | – | – | – | – | – |
| PC(16:1/20:4) | – | – | – | – | – | – |
| PC(20:4/22:1) | – | – | – | – | – | – |
| PC(16:0/14:0) | – | – | – | – | – | – |
| PC(22:1/18:1) | – | – | – | – | – | – |
| PC(22:6/18:2) | – | – | – | – | – | – |
| PC(14:0/18:2) | – | – | – | – | – | – |
| PC(18:0/18:1) | – | – | – | – | – | – |
| PC(18:0/20:3) | – | – | – | – | – | – |
| PC(18:0/22:5) | – | – | – | – | – | – |
| PC(18:1/22:6) | – | – | – | – | – | – |
| PC(19:0/20:4) | – | – | – | – | – | – |
| PC(19:0/18:1) | – | – | – | – | – | – |
| PC(22:1/18:2) | – | – | – | – | – | – |
| PC(15:0/22:6) | V | – | 0.243 (0.121–0.365), combination of down-regulated PCs: 0.897 (0.818–0.975), combination of 12 altered PCs: 1.000 (1.000–1.000) | 53.5, combination of down-regulated PCs: 90.0, combination of 12 altered PCs: 100 | 90, combination of down-regulated PCs: 76.7, combination of 12 altered PCs: 100 | – |
| PC(18:0/20:1) | V | – | 0.691 (0.556–0.826), combination of up-regulated PCs: 0.811 (0.703–0.919), combination of 12 altered PCs: 1.000 (1.000–1.000) | 66.7, combination of up-regulated PCs: 76.7, combination of 12 altered PCs: 100 | 70, combination of up-regulated PCs: 70.0, combination of 12 altered PCs: 100 | – |
| PC(26:2/8:0) | – | – | – | – | – | – |
| PC(22:6/17:0) | – | – | – | – | – | – |
| PC(15:0/20:4) | – | – | – | – | – | – |
| PC(22:6/15:0) | – | – | – | – | – | – |
| PC(16:0/22:6) | – | – | – | – | – | – |
| PC(18:0/20:4) | – | – | – | – | – | – |
| PC(17:0/18:2) | V | – | 0.25 (0.125–0.375), combination of down-regulated PCs: 0.897 (0.818–0.975), combination of 12 altered PCs: 1.000 (1.000–1.000) | 70, combination of down-regulated PCs: 90.0, combination of 12 altered PCs: 100 | 73.3, combination of down-regulated PCs: 76.7, combination of 12 altered PCs: 100 | – |
| PC(14:0/22:6) | – | – | – | – | – | – |
| PC(17:0/22:5) | – | – | – | – | – | – |
| PC(18:0/20:2) | – | – | – | – | – | – |
| PC(18:0/22:4) | – | – | – | – | – | – |
| PC(15:1/4:0) | – | – | – | – | – | – |
| PC(22:5/20:4) | – | – | – | – | – | – |
| PC(16:0/20:4) | – | – | – | – | – | – |
| PC(16:0/16:1) | – | – | – | – | – | – |
| PC(23:0/20:5) | – | – | – | – | – | – |
| PC(18:2/20:4) | – | – | – | – | – | – |
| PC(16:0/18:2) | – | – | – | – | – | – |
| PC(17:0/20:3) | – | – | – | – | – | – |
| PC(17:0/20:5) | – | – | – | – | – | – |
| 4-androsten-19-ol-3,17-dione | – | – | 0.692 (0.612–0.771) | 91.1 | 56.7 | – |
| galactonic acid | – | – | – | – | – | – |
| inosine | – | – | – | – | – | – |
| 5,10-methylenetrahydrofolate | – | – | – | – | – | – |
| PC(18:3/0:0) | V | – | Combined effects of PCs: 0.996 (0.987–1.000) | Combined effects of PCs: 98.9 | Combined effects of PCs: 98.9 | – |
| DL-lactate | – | – | – | – | – | – |
| D-(glycerol-1-phosphate) | – | – | – | – | – | – |
| PC(O-16:0/0:0) | V | – | Combined effects of PCs: 0.996 (0.987–1.000) | Combined effects of PCs: 98.9 | Combined effects of PCs: 98.9 | – |
| mannose | – | – | – | – | – | – |
| PC(18:4/22:6) | V | – | Combined effects of PCs: 0.996 (0.987–1.000) | Combined effects of PCs: 98.9 | Combined effects of PCs: 98.9 | – |
| prostaglandin E2 | – | – | – | – | – | – |
| PE(18:1/0:0) | – | – | – | – | – | – |
| PC(18:0/22:6) | V | – | Combined effects of PCs: 0.996 (0.987–1.000) | Combined effects of PCs: 98.9 | Combined effects of PCs: 98.9 | – |
| PC(16:1/0:0) | V | – | Combined effects of PCs: 0.996 (0.987–1.000) | Combined effects of PCs: 98.9 | Combined effects of PCs: 98.9 | – |
| 3-hydroxybutyric acid | – | – | – | – | – | – |
| PC(15:1/22:6) | V | – | Combined effects of PCs: 0.996 (0.987–1.000) | Combined effects of PCs: 98.9 | Combined effects of PCs: 98.9 | – |
| PE(18:2/0:0) | – | – | – | – | – | – |
| L-prolyl-L-phenylalanine | – | – | – | – | – | – |
| PC(O-16:1/0:0) | V | – | Combined effects of PCs: 0.996 (0.987–1.000) | Combined effects of PCs: 98.9 | Combined effects of PCs: 98.9 | – |
| PE(16:0/0:0) | – | – | – | – | – | – |
| PC(19:0/0:0) | V | – | Combined effects of PCs: 0.996 (0.987–1.000) | Combined effects of PCs: 98.9 | Combined effects of PCs: 98.9 | – |
| 2-hydroxy-3-methylbutyric acid | – | – | – | – | – | – |
| PC(17:2/24:4) | V | – | Combined effects of PCs: 0.996 (0.987–1.000) | Combined effects of PCs: 98.9 | Combined effects of PCs: 98.9 | – |
| PE(18:0/0:0) | – | – | – | – | – | – |
| 4-acetylbutyric acid | – | – | – | – | – | – |
| PE(22:2/12:0) | – | – | – | – | – | – |
| glycochenodeoxycholate | – | – | – | – | – | – |
| PA(18:2/18:0) | – | – | – | – | – | – |
| 2-oxoadipic acid | – | – | – | – | – | – |
| ethanolamine | – | – | – | – | – | – |
| β-glycerophosphoric acid | – | – | – | – | – | – |
| palmitic acid | – | – | – | – | – | – |
| lyxose | – | – | – | – | – | – |
| arachidonic acid | – | – | – | – | – | – |
| 2-deoxyerythritol | – | – | – | – | – | – |
| 2-hydroxypyridine | – | – | – | – | – | – |
| glucose 1-phosphate | – | – | 0.316 (0.238–0.394) | 86.7 | 50 | – |
| 3-(2-hydroxyphenyl)propionic acid | – | – | – | – | – | – |
| cis-(6,9,12)-linolenic acid | – | – | – | – | – | – |
| sedoheptulose | – | – | – | – | – | – |
| aspartic acid | – | – | – | – | – | – |
| isoleucine | – | – | – | – | – | – |
| 4-aminobutyric acid | – | – | – | – | – | – |
| 1-methylxanthine | – | – | – | – | – | – |
| p-cresol | – | – | – | – | – | – |
| xanthine | – | – | 0.264 (0.191–0.337) | 77.8 | 60 | – |
| PC(20:0/0:0) | V | – | Combined effects of PCs: 0.996 (0.987–1.000) | Combined effects of PCs: 98.9 | Combined effects of PCs: 98.9 | – |
| 3-hydroxybutyric acid | – | – | – | – | – | – |
| L-palmitoylcarnitine | – | – | – | – | – | – |
| theophylline | – | – | 0.251 (0.181–0.322) | 67.8 | 76.7 | – |
| hippuric acid | – | – | – | – | – | – |
| β-octylglucoside | – | – | – | – | – | – |
| PC(O-18:3/0:0) | V | – | Combined effects of PCs: 0.996 (0.987–1.000) | Combined effects of PCs: 98.9 | Combined effects of PCs: 98.9 | – |
| PC(10:0/22:2) | – | – | Combined effects of PCs: 0.996 (0.987–1.000) | Combined effects of PCs: 98.9 | Combined effects of PCs: 98.9 | – |
| isovaleric acid | – | – | – | – | – | – |
| biliverdin | – | – | – | – | – | – |
Paper graphical summary
