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Citation Information
Sci Rep. 2021 Jun 3;11(1):11805. doi: 10.1038/s41598-021-91276-2.
High-resolution metabolomic biomarkers for lung cancer diagnosis and prognosis.
Qi SA, Wu Q, Chen Z, Zhang W, Zhou Y, Mao K, Li J, Li Y, Chen J, Huang Y, Huang Y.
Analytical methods | ||
|---|---|---|
| Comparative study | #1 | |
| Chromatography | LC | |
| Ion source | ESI | |
| Positive/Negative mode | both | |
| Mass analyzer | Q-Orbitrap | |
| Identification level | MS/MS | |
Sample information | ||
|---|---|---|
| Comparative study | #1 | |
| Country | China | |
| Specimen | blood | |
| Marker function | diagnosis | |
| Participants(Case) | Cancer type | adenocarcinoma, squamous cell carcinoma, small cell lung cancer, other types, unknown types |
| Stage | I, II, III, IV | |
| Number | 98 | |
| Gender (M,F) | 51, 47 | |
| Mean age (range) (M,F) | Median: 50 (32-69) | |
| Smoking status | – | |
| Participants(Control) | Type | healthy |
| Number | 75 | |
| Gender (M,F) | 36, 39 | |
| Mean age (range) (M,F) | Median: 50 (31-69) | |
| Smoking status | – | |
Data processing and metabolite identification | |
|---|---|
| Data processing software | ProteoWizard, XCMS, Xcalibur, CAMERA |
| Database search | mzCloud, ChemSpider, LipidBlast and Fiehn HILIC |
Statistical analysis | |
|---|---|
| Differential analysis method | PCA, OPLS-DA, Student’s t test |
| Classification method | – |
| 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 |
|---|---|---|---|---|---|---|---|
| 4-oxoproline | – | – | – | 1.61 | 1.30e-15 | – | 2.57 |
| 4-oxoproline | – | – | – | 1.42 | 2.65e-10 | – | 3.75 |
| heptadecanoic acid | – | – | – | 0.73 | 1.67e-09 | – | 2.01 |
| ornithine | – | – | – | 1.33 | 6.88e-05 | – | 1.65 |
| ornithine | – | – | – | 1.42 | 4.60e-10 | – | 5.14 |
| 4-oxoproline | – | – | – | 1.33 | 1.86e-10 | – | 2.60 |
| heptadecanoic acid | – | – | – | 0.68 | 5.28e-12 | – | 6.02 |
| palmitic acid | – | – | – | 0.76 | 5.94e-14 | – | 40.05 |
| 11-aminoundecanoic acid | – | – | – | 0.35 | 1.98e-28 | – | 1.98 |
| 1-methylhistidine | – | – | – | 0.65 | 0.03 | – | 1.04 |
| 3-hydroxyhexade cadienoylcarnitine | – | – | – | 1.72 | 2.32e-04 | – | 1.65 |
| 3-hydroxyoctanoylcarnitine | – | – | – | 0.80 | 9.19e-03 | – | 1.52 |
| 4-hydroxy-2-oxo glutaric acid | – | – | – | 0.84 | 8.40e-03 | – | 1.37 |
| 5-methylthioribose | – | – | – | 1.55 | 7.37e-04 | – | 2.37 |
| 7-methylguanine | – | – | – | 1.23 | 6.27e-05 | – | 1.09 |
| acetylcholine | – | – | – | 1.16 | 1.04e-04 | – | 2.43 |
| acylcarnitine C12:0 | – | – | – | 0.76 | 8.84e-03 | – | 1.13 |
| acylcarnitine C14:2 | – | – | – | 0.80 | 7.51e-03 | – | 1.01 |
| acylcarnitine C18:2 | – | – | – | 1.33 | 6.03e-07 | – | 1.03 |
| acylcarnitine C8:2 | – | – | – | 0.88 | 2.77e-04 | – | 1.26 |
| aspartyl-leucine | – | – | – | 0.84 | 9.09e-04 | – | 2.70 |
| betaine | – | – | – | 1.13 | 1.09e-03 | – | 10.28 |
| butyrylcarnitine | – | – | – | 1.24 | 0.02 | – | 2.27 |
| caprylic acid | – | – | – | 0.63 | 4.49e-04 | – | 1.23 |
| choline | – | – | – | 1.13 | 3.97e-05 | – | 7.91 |
| cis-4-Hydroxy-D-proline | – | – | – | 0.86 | 0.03 | – | 3.47 |
| cotinine | – | – | – | 0.42 | 0.02 | – | 1.22 |
| cotinine | – | – | – | 0.54 | 0.02 | – | 1.26 |
| creatine | – | – | – | 1.20 | 0.05 | – | 1.58 |
| dehydroepiandrosterone sulfate | – | – | – | 0.70 | 2.66e-03 | – | 2.32 |
| dimethylglycine | – | – | – | 0.73 | 7.62e-03 | – | 2.07 |
| D-Xylonic acid | – | – | – | 0.80 | 5.31e-03 | – | 1.10 |
| ectoine | – | – | – | 0.76 | 3.47e-03 | – | 1.17 |
| formiminoglutamic acid | – | – | – | 1.71 | 0.03 | – | 1.67 |
| gamma-Aminobutyryllysine | – | – | – | 0.08 | 7.48e-10 | – | 1.08 |
| gamma-Glutamyl serine | – | – | – | 1.17 | 1.63e-03 | – | 5.40 |
| glycerophosphocholine | – | – | – | 1.33 | 2.01e-08 | – | 1.77 |
| glycoursodeoxycholic acid | – | – | – | 1.52 | 5.65e-03 | – | 2.86 |
| glycoursodeoxycholic acid | – | – | – | 1.56 | 2.56e-03 | – | 3.56 |
| glycylhydroxyproline | – | – | – | 0.44 | 5.51e-05 | – | 1.83 |
| glycylproline | – | – | – | 0.36 | 4.45e-05 | – | 5.78 |
| glycylproline | – | – | – | 0.37 | 4.61e-05 | – | 7.18 |
| glycylvaline | – | – | – | 0.38 | 2.32e-05 | – | 2.32 |
| hypoxanthine | – | – | – | 1.58 | 1.51e-10 | – | 5.41 |
| imidazoleacetic acid | – | – | – | 1.15 | 1.25e-03 | – | 1.20 |
| inosinic acid | – | – | – | 1.22 | 0.02 | – | 8.21 |
| L-arginine | – | – | – | 0.87 | 7.49e-04 | – | 1.09 |
| L-arginine | – | – | – | 0.71 | 4.06e-03 | – | 2.50 |
| L-asparagine | – | – | – | 1.18 | 1.29e-04 | – | 1.20 |
| L-carnitine | – | – | – | 1.17 | 2.17e-06 | – | 8.75 |
| L-cystine | – | – | – | 0.72 | 2.37e-07 | – | 1.29 |
| L-glutamine | – | – | – | 0.86 | 5.38e-04 | – | 1.07 |
| L-histidine | – | – | – | 1.12 | 5.92e-03 | – | 3.61 |
| L-histidine | – | – | – | 1.10 | 0.03 | – | 1.73 |
| linolenelaidic acid | – | – | – | 0.82 | 1.00e-03 | – | 2.30 |
| L-kynurenine | – | – | – | 1.20 | 2.28e-04 | – | 1.02 |
| L-leucine | – | – | – | 0.45 | 6.02e-05 | – | 1.25 |
| L-lysine | – | – | – | 1.10 | 0.02 | – | 2.50 |
| L-norleucine | – | – | – | 1.07 | 0.04 | – | 1.98 |
| L-phenylalanine | – | – | – | 1.09 | 0.01 | – | 2.37 |
| L-proline | – | – | – | 1.11 | 0.01 | – | 2.07 |
| L-serine | – | – | – | 1.14 | 9.45e-04 | – | 1.21 |
| L-theanine | – | – | – | 0.63 | 4.42e-03 | – | 1.97 |
| L-threonine | – | – | – | 1.23 | 8.53e-05 | – | 2.33 |
| L-threonine | – | – | – | 1.17 | 1.37e-03 | – | 1.32 |
| methylhexadecanoic acid | – | – | – | 0.36 | 0.02 | – | 1.69 |
| methylimidazoleacetic acid | – | – | – | 0.39 | 7.05e-05 | – | 6.15 |
| N(6)-Methyllysin | – | – | – | 0.84 | 4.10e-03 | – | 1.31 |
| N(6)-Methyllysine | – | – | – | 0.78 | 4.38e-07 | – | 1.86 |
| N2-Acetylornithine | – | – | – | 0.73 | 3.66e-03 | – | 1.62 |
| N2-gamma-Glutamylglutamine | – | – | – | 1.28 | 3.50e-05 | – | 1.03 |
| N6,N6,N6-trimethyl-L-lysine | – | – | – | 1.17 | 1.83e-03 | – | 1.57 |
| N-acetyl-beta-alanine | – | – | – | 1.74 | 1.45e-04 | – | 2.68 |
| Ne,Ne dimethyllysine | – | – | – | 1.58 | 1.24e-06 | – | 2.21 |
| Ne,Ne dimethyllysine | – | – | – | 1.55 | 1.86e-05 | – | 2.29 |
| N-LINOLEOYL- 4-AMINOBUTYRIC ACID | – | – | – | 0.45 | 1.41e-22 | – | 3.07 |
| N-OLEOYL-4-A MINOBUTYRIC ACID | – | – | – | 0.48 | 5.06e-23 | – | 7.37 |
| N-undecanoylglycine | – | – | – | 2.07 | 4.50e-06 | – | 1.40 |
| o-tyrosine | – | – | – | 0.47 | 0.04 | – | 1.42 |
| pelargonic acid | – | – | – | 0.84 | 3.58e-04 | – | 1.18 |
| pipecolic acid | – | – | – | 1.09 | 0.03 | – | 2.15 |
| proline betaine | – | – | – | 0.72 | 0.02 | – | 7.74 |
| pseudouridine | – | – | – | 1.13 | 6.80e-04 | – | 1.11 |
| pyroglutamylglycine | – | – | – | 0.31 | 5.60e-08 | – | 1.67 |
| stearic acid | – | – | – | 0.81 | 1.51e-05 | – | 8.63 |
| symmetric dimethylarginine | – | – | – | 1.16 | 0.02 | – | 1.44 |
| taurine | – | – | – | 1.07 | 0.03 | – | 1.13 |
| threonic acid | – | – | – | 1.38 | 5.77e-07 | – | 2.10 |
| uridine | – | – | – | 0.87 | 4.71e-04 | – | 3.71 |
| xanthine | – | – | – | 1.41 | 5.30e-06 | – | 1.62 |
| 3',5'-Cyclic IMP | – | – | – | 1.21 | 9.22e-07 | – | 11.97 |
| 3-oxopalmitic acid | – | – | – | 0.70 | 1.47e-08 | – | 1.01 |
| arachidic acid | – | – | – | 0.60 | 2.21e-06 | – | 4.49 |
| capric acid | – | – | – | 0.83 | 4.45e-03 | – | 1.35 |
| caprylic acid | – | – | – | 0.80 | 0.01 | – | 1.99 |
| Cer(d18:1/16:0) | – | – | – | 1.63 | 1.10e-05 | – | 1.01 |
| citric acid | – | – | – | 1.13 | 0.02 | – | 2.79 |
| dehydroascorbic acid | – | – | – | 1.28 | 5.06e-05 | – | 1.24 |
| deoxycholic acid | – | – | – | 1.74 | 7.94e-03 | – | 1.31 |
| docosahexaenoic acid | – | – | – | 0.82 | 8.75e-03 | – | 1.98 |
| dodecanoic acid | – | – | – | 0.66 | 5.95e-09 | – | 5.08 |
| glutamylglycine | – | – | – | 2.40 | 2.21e-08 | – | 1.27 |
| glycolic acid | – | – | – | 1.28 | 1.23e-05 | – | 1.89 |
| glycoursodeoxycholic acid | – | – | – | 1.50 | 8.65e-03 | – | 1.50 |
| hydroxypropionic acid | – | – | – | 1.66 | 3.72e-10 | – | 2.57 |
| juniperic acid | – | – | – | 0.62 | 1.82e-12 | – | 1.14 |
| L-histidine | – | – | – | 2.09 | 1.39e-04 | – | 1.27 |
| L-leucine | – | – | – | 1.35 | 0.01 | – | 1.33 |
| LysoPC(0:0/18:0) | – | – | – | 1.20 | 1.37e-03 | – | 1.49 |
| LysoPC(16:0/0:0) | – | – | – | 1.11 | 0.02 | – | 4.40 |
| LysoPC(16:1(9Z)/0:0) | – | – | – | 1.25 | 2.29e-03 | – | 1.13 |
| LysoPC(18:0/0:0) | – | – | – | 1.18 | 0.01 | – | 3.57 |
| LysoPC(18:1(9Z)/0:0) | – | – | – | 1.16 | 6.03e-03 | – | 2.68 |
| LysoPC(20:4(5Z,8Z,11Z,14Z)/0:0) | – | – | – | 1.19 | 4.10e-03 | – | 1.77 |
| LysoPE(18:0/0:0) | – | – | – | 1.22 | 9.00e-04 | – | 1.05 |
| LysoPE(18:2(9Z,12Z)/0:0) | – | – | – | 1.16 | 0.04 | – | 1.03 |
| myristic acid | – | – | – | 1.53 | 0.01 | – | 1.85 |
| nonadecanoic acid | – | – | – | 0.68 | 1.57e-05 | – | 1.42 |
| O-acetylserine | – | – | – | 1.38 | 2.59e-12 | – | 3.15 |
| oleic acid | – | – | – | 0.86 | 0.02 | – | 1.82 |
| oxoglutaric acid | – | – | – | 1.13 | 0.03 | – | 2.66 |
| pelargonic acid | – | – | – | 0.81 | 4.09e-04 | – | 2.90 |
| pentadecanoic acid | – | – | – | 0.80 | 1.56e-07 | – | 3.69 |
| phosphate | – | – | – | 1.11 | 0.02 | – | 1.08 |
| PI(16:0/20:4(5Z,8Z,11Z,14Z)) | – | – | – | 1.28 | 0.01 | – | 1.04 |
| PI(18:0/18:2(9Z,12Z)) | – | – | – | 1.28 | 0.01 | – | 1.63 |
| PI(18:0/20:4(5Z,8Z,11Z,14Z)) | – | – | – | 1.36 | 3.79e-04 | – | 4.13 |
| rhamnose | – | – | – | 1.44 | 2.00e-05 | – | 2.84 |
| stearic acid | – | – | – | 0.75 | 2.19e-09 | – | 29.93 |
| testosterone sulfate | – | – | – | 0.71 | 3.59e-03 | – | 2.27 |
| tridecylic acid | – | – | – | 0.74 | 6.59e-13 | – | 2.05 |
| undecanoic acid | – | – | – | 0.75 | 8.62e-08 | – | 1.71 |
| Undecylenic acid | – | – | – | 0.69 | 1.53e-05 | – | 1.11 |
| 3-hydroxyoctanoyl carnitine | – | – | – | 0.74 | 7.03e-04 | – | 1.01 |
| 3-oxooctadecanoic acid | – | – | – | 0.57 | 1.11e-11 | – | 1.76 |
| 4-hydroxyproline | – | – | – | 0.79 | 3.21e-09 | – | 2.38 |
| acetylcholine | – | – | – | 1.23 | 1.72e-05 | – | 1.30 |
| acylcarnitine C10:1 | – | – | – | 0.46 | 2.06e-03 | – | 4.20 |
| acylcarnitine C10:1 | – | – | – | 0.69 | 5.95e-03 | – | 1.21 |
| acylcarnitine C12:0 | – | – | – | 0.73 | 2.23e-03 | – | 1.26 |
| acylcarnitine C12:1 | – | – | – | 0.70 | 3.06e-03 | – | 1.35 |
| acylcarnitine C14:1 | – | – | – | 0.74 | 5.79e-03 | – | 1.30 |
| acylcarnitine C14:1 | – | – | – | 0.80 | 9.66e-03 | – | 1.13 |
| acylcarnitine C14:2 | – | – | – | 0.59 | 2.87e-05 | – | 1.24 |
| acylcarnitine C18:2 | – | – | – | 1.75 | 6.06e-06 | – | 4.57 |
| acylcarnitine C8:0 | – | – | – | 0.82 | 0.03 | – | 2.01 |
| acylcarnitine C9:1 | – | – | – | 0.73 | 1.27e-04 | – | 1.16 |
| alpha-Linolenic acid | – | – | – | 0.85 | 4.65e-03 | – | 1.85 |
| bilirubin | – | – | – | 0.85 | 0.02 | – | 1.49 |
| caffeine | – | – | – | 0.29 | 5.19e-03 | – | 4.39 |
| choline | – | – | – | 1.22 | 2.74e-08 | – | 3.76 |
| cotinine | – | – | – | 0.38 | 6.47e-03 | – | 1.58 |
| creatinine | – | – | – | 0.89 | 5.30e-04 | – | 2.98 |
| decanoylcarnitine | – | – | – | 0.77 | 0.03 | – | 2.38 |
| glycochenodeoxycholic acid | – | – | – | 1.47 | 0.01 | – | 1.86 |
| glycylhydroxyproline | – | – | – | 0.93 | 0.04 | – | 1.55 |
| glycylproline | – | – | – | 0.65 | 2.30e-04 | – | 2.38 |
| hippuric acid | – | – | – | 0.46 | 3.07e-03 | – | 1.12 |
| hypoxanthine | – | – | – | 1.43 | 3.76e-08 | – | 1.73 |
| indole-3-carboxal dehyde | – | – | – | 1.34 | 3.91e-04 | – | 1.24 |
| indoleacrylic acid | – | – | – | 0.92 | 0.02 | – | 4.18 |
| L-Acetylcarnitine | – | – | – | 0.92 | 0.04 | – | 3.26 |
| L-arginine | – | – | – | 0.74 | 1.11e-06 | – | 1.86 |
| L-leucine | – | – | – | 0.93 | 1.50e-03 | – | 5.76 |
| L-methionine | – | – | – | 0.91 | 1.14e-03 | – | 2.38 |
| L-tryptophan | – | – | – | 0.92 | 0.01 | – | 4.29 |
| LysoPC(0:0/18:0) | – | – | – | 1.14 | 0.02 | – | 1.98 |
| LysoPC(18:0/0:0) | – | – | – | 1.10 | 0.03 | – | 4.73 |
| N,N-dimethylsphingosine | – | – | – | 1.71 | 2.30e-07 | – | 5.12 |
| prenisteine | – | – | – | 0.54 | 1.24e-18 | – | 1.46 |
| proline betaine | – | – | – | 0.68 | 7.24e-03 | – | 3.88 |
| S-Allyl-L-cysteine | – | – | – | 0.51 | 4.42e-15 | – | 1.53 |
| sphingosine 1-phosphate | – | – | – | 1.26 | 3.57e-09 | – | 2.35 |
| Vitamin A | – | – | – | 0.74 | 2.63e-03 | – | 1.92 |
| Metabolite | Author-emphasized biomarkers | Cutoff value | AUROC (95%CI) | Sensitivity (%) | Specificity (%) | Accuracy (%) |
|---|---|---|---|---|---|---|
| 4-oxoproline | – | – | Discriminating healthy controls and lung cancer patients 0.83, Discriminating healthy controls, early-stage patients, and advanced-stage 0.73 | – | – | – |
| 4-oxoproline | – | – | Discriminating healthy controls and lung cancer patients 0.83, Discriminating healthy controls, early-stage patients, and advanced-stage 0.73 | – | – | – |
| heptadecanoic acid | – | – | Discriminating healthy controls and lung cancer patients 0.84, Discriminating healthy controls, early-stage patients, and advanced-stage 0.75, Distinguishing lung cancer types 0.75 | – | – | – |
| ornithine | – | – | Discriminating healthy controls and lung cancer patients 0.81, Discriminating healthy controls, early-stage patients, and advanced-stage 0.72, Distinguishing lung cancer types 0.73 | – | – | – |
| ornithine | – | – | Discriminating healthy controls and lung cancer patients 0.81, Discriminating healthy controls, early-stage patients, and advanced-stage 0.72, Distinguishing lung cancer types 0.73 | – | – | – |
| 4-oxoproline | – | – | Discriminating healthy controls and lung cancer patients 0.83, Discriminating healthy controls, early-stage patients, and advanced-stage 0.73 | – | – | – |
| heptadecanoic acid | – | – | Discriminating healthy controls and lung cancer patients 0.84, Discriminating healthy controls, early-stage patients, and advanced-stage 0.75, Distinguishing lung cancer types 0.75 | – | – | – |
| palmitic acid | – | – | Discriminating healthy controls and lung cancer patients 0.86, Discriminating healthy controls, early-stage patients, and advanced-stage 0.77, Distinguishing lung cancer types 0.78 | – | – | – |
| 11-aminoundecanoic acid | – | – | – | – | – | – |
| 1-methylhistidine | – | – | – | – | – | – |
| 3-hydroxyhexade cadienoylcarnitine | – | – | – | – | – | – |
| 3-hydroxyoctanoylcarnitine | – | – | – | – | – | – |
| 4-hydroxy-2-oxo glutaric acid | – | – | – | – | – | – |
| 5-methylthioribose | – | – | – | – | – | – |
| 7-methylguanine | – | – | – | – | – | – |
| acetylcholine | – | – | – | – | – | – |
| acylcarnitine C12:0 | – | – | – | – | – | – |
| acylcarnitine C14:2 | – | – | – | – | – | – |
| acylcarnitine C18:2 | – | – | – | – | – | – |
| acylcarnitine C8:2 | – | – | – | – | – | – |
| aspartyl-leucine | – | – | – | – | – | – |
| betaine | – | – | – | – | – | – |
| butyrylcarnitine | – | – | – | – | – | – |
| caprylic acid | – | – | – | – | – | – |
| choline | – | – | – | – | – | – |
| cis-4-Hydroxy-D-proline | – | – | – | – | – | – |
| cotinine | – | – | – | – | – | – |
| cotinine | – | – | – | – | – | – |
| creatine | – | – | – | – | – | – |
| dehydroepiandrosterone sulfate | – | – | – | – | – | – |
| dimethylglycine | – | – | – | – | – | – |
| D-Xylonic acid | – | – | – | – | – | – |
| ectoine | – | – | – | – | – | – |
| formiminoglutamic acid | – | – | – | – | – | – |
| gamma-Aminobutyryllysine | – | – | – | – | – | – |
| gamma-Glutamyl serine | – | – | – | – | – | – |
| glycerophosphocholine | – | – | – | – | – | – |
| glycoursodeoxycholic acid | – | – | – | – | – | – |
| glycoursodeoxycholic acid | – | – | – | – | – | – |
| glycylhydroxyproline | – | – | – | – | – | – |
| glycylproline | – | – | – | – | – | – |
| glycylproline | – | – | – | – | – | – |
| glycylvaline | – | – | – | – | – | – |
| hypoxanthine | – | – | – | – | – | – |
| imidazoleacetic acid | – | – | – | – | – | – |
| inosinic acid | – | – | – | – | – | – |
| L-arginine | – | – | – | – | – | – |
| L-arginine | – | – | – | – | – | – |
| L-asparagine | – | – | – | – | – | – |
| L-carnitine | – | – | – | – | – | – |
| L-cystine | – | – | – | – | – | – |
| L-glutamine | – | – | – | – | – | – |
| L-histidine | – | – | – | – | – | – |
| L-histidine | – | – | – | – | – | – |
| linolenelaidic acid | – | – | – | – | – | – |
| L-kynurenine | – | – | – | – | – | – |
| L-leucine | – | – | – | – | – | – |
| L-lysine | – | – | – | – | – | – |
| L-norleucine | – | – | – | – | – | – |
| L-phenylalanine | – | – | – | – | – | – |
| L-proline | – | – | – | – | – | – |
| L-serine | – | – | – | – | – | – |
| L-theanine | – | – | – | – | – | – |
| L-threonine | – | – | – | – | – | – |
| L-threonine | – | – | – | – | – | – |
| methylhexadecanoic acid | – | – | – | – | – | – |
| methylimidazoleacetic acid | – | – | – | – | – | – |
| N(6)-Methyllysin | – | – | – | – | – | – |
| N(6)-Methyllysine | – | – | – | – | – | – |
| N2-Acetylornithine | – | – | – | – | – | – |
| N2-gamma-Glutamylglutamine | – | – | – | – | – | – |
| N6,N6,N6-trimethyl-L-lysine | – | – | – | – | – | – |
| N-acetyl-beta-alanine | – | – | – | – | – | – |
| Ne,Ne dimethyllysine | – | – | – | – | – | – |
| Ne,Ne dimethyllysine | – | – | – | – | – | – |
| N-LINOLEOYL- 4-AMINOBUTYRIC ACID | – | – | – | – | – | – |
| N-OLEOYL-4-A MINOBUTYRIC ACID | – | – | – | – | – | – |
| N-undecanoylglycine | – | – | – | – | – | – |
| o-tyrosine | – | – | – | – | – | – |
| pelargonic acid | – | – | – | – | – | – |
| pipecolic acid | – | – | – | – | – | – |
| proline betaine | – | – | – | – | – | – |
| pseudouridine | – | – | – | – | – | – |
| pyroglutamylglycine | – | – | – | – | – | – |
| stearic acid | – | – | – | – | – | – |
| symmetric dimethylarginine | – | – | – | – | – | – |
| taurine | – | – | – | – | – | – |
| threonic acid | – | – | – | – | – | – |
| uridine | – | – | – | – | – | – |
| xanthine | – | – | – | – | – | – |
| 3',5'-Cyclic IMP | – | – | – | – | – | – |
| 3-oxopalmitic acid | – | – | – | – | – | – |
| arachidic acid | – | – | – | – | – | – |
| capric acid | – | – | – | – | – | – |
| caprylic acid | – | – | – | – | – | – |
| Cer(d18:1/16:0) | – | – | – | – | – | – |
| citric acid | – | – | – | – | – | – |
| dehydroascorbic acid | – | – | – | – | – | – |
| deoxycholic acid | – | – | – | – | – | – |
| docosahexaenoic acid | – | – | – | – | – | – |
| dodecanoic acid | – | – | – | – | – | – |
| glutamylglycine | – | – | – | – | – | – |
| glycolic acid | – | – | – | – | – | – |
| glycoursodeoxycholic acid | – | – | – | – | – | – |
| hydroxypropionic acid | – | – | – | – | – | – |
| juniperic acid | – | – | – | – | – | – |
| L-histidine | – | – | – | – | – | – |
| L-leucine | – | – | – | – | – | – |
| LysoPC(0:0/18:0) | – | – | – | – | – | – |
| LysoPC(16:0/0:0) | – | – | – | – | – | – |
| LysoPC(16:1(9Z)/0:0) | – | – | – | – | – | – |
| LysoPC(18:0/0:0) | – | – | – | – | – | – |
| LysoPC(18:1(9Z)/0:0) | – | – | – | – | – | – |
| LysoPC(20:4(5Z,8Z,11Z,14Z)/0:0) | – | – | – | – | – | – |
| LysoPE(18:0/0:0) | – | – | – | – | – | – |
| LysoPE(18:2(9Z,12Z)/0:0) | – | – | – | – | – | – |
| myristic acid | – | – | – | – | – | – |
| nonadecanoic acid | – | – | – | – | – | – |
| O-acetylserine | – | – | – | – | – | – |
| oleic acid | – | – | – | – | – | – |
| oxoglutaric acid | – | – | – | – | – | – |
| pelargonic acid | – | – | – | – | – | – |
| pentadecanoic acid | – | – | – | – | – | – |
| phosphate | – | – | – | – | – | – |
| PI(16:0/20:4(5Z,8Z,11Z,14Z)) | – | – | – | – | – | – |
| PI(18:0/18:2(9Z,12Z)) | – | – | – | – | – | – |
| PI(18:0/20:4(5Z,8Z,11Z,14Z)) | – | – | – | – | – | – |
| rhamnose | – | – | – | – | – | – |
| stearic acid | – | – | – | – | – | – |
| testosterone sulfate | – | – | – | – | – | – |
| tridecylic acid | – | – | – | – | – | – |
| undecanoic acid | – | – | – | – | – | – |
| Undecylenic acid | – | – | – | – | – | – |
| 3-hydroxyoctanoyl carnitine | – | – | – | – | – | – |
| 3-oxooctadecanoic acid | – | – | – | – | – | – |
| 4-hydroxyproline | – | – | – | – | – | – |
| acetylcholine | – | – | – | – | – | – |
| acylcarnitine C10:1 | – | – | – | – | – | – |
| acylcarnitine C10:1 | – | – | – | – | – | – |
| acylcarnitine C12:0 | – | – | – | – | – | – |
| acylcarnitine C12:1 | – | – | – | – | – | – |
| acylcarnitine C14:1 | – | – | – | – | – | – |
| acylcarnitine C14:1 | – | – | – | – | – | – |
| acylcarnitine C14:2 | – | – | – | – | – | – |
| acylcarnitine C18:2 | – | – | – | – | – | – |
| acylcarnitine C8:0 | – | – | – | – | – | – |
| acylcarnitine C9:1 | – | – | – | – | – | – |
| alpha-Linolenic acid | – | – | – | – | – | – |
| bilirubin | – | – | – | – | – | – |
| caffeine | – | – | – | – | – | – |
| choline | – | – | – | – | – | – |
| cotinine | – | – | – | – | – | – |
| creatinine | – | – | – | – | – | – |
| decanoylcarnitine | – | – | – | – | – | – |
| glycochenodeoxycholic acid | – | – | – | – | – | – |
| glycylhydroxyproline | – | – | – | – | – | – |
| glycylproline | – | – | – | – | – | – |
| hippuric acid | – | – | – | – | – | – |
| hypoxanthine | – | – | – | – | – | – |
| indole-3-carboxal dehyde | – | – | – | – | – | – |
| indoleacrylic acid | – | – | – | – | – | – |
| L-Acetylcarnitine | – | – | – | – | – | – |
| L-arginine | – | – | – | – | – | – |
| L-leucine | – | – | – | – | – | – |
| L-methionine | – | – | – | – | – | – |
| L-tryptophan | – | – | – | – | – | – |
| LysoPC(0:0/18:0) | – | – | – | – | – | – |
| LysoPC(18:0/0:0) | – | – | – | – | – | – |
| N,N-dimethylsphingosine | – | – | – | – | – | – |
| prenisteine | – | – | – | – | – | – |
| proline betaine | – | – | – | – | – | – |
| S-Allyl-L-cysteine | – | – | – | – | – | – |
| sphingosine 1-phosphate | – | – | – | – | – | – |
| Vitamin A | – | – | – | – | – | – |
Paper graphical summary
