Table 2.
Relative trueness for 20 metabolites and two sums of metabolites quantified from synthetic urine zgpr spectra using all strategies for resonance integration and calibration, and for metabolites quantified using certain strategies only
| Relative trueness (%) | |||||||
|---|---|---|---|---|---|---|---|
| Quantification strategy | PI1-TSPref | PI1-ExtCal | PI2-ExtCal | DC1-ExtCal | DC2-ExtCal | ||
| Metabolite | Mean value (n = 6 op.) | SD | Mean value (n = 6 op.) | SD | Value (n = 1 op.) | Value (n = 1 op.) | Value (n = 1 op.) |
| 1-methylhistidine | −0.96 | 0.94 | −2.50 | 6.01 | −0.34 | −2.72 | 3.40 |
| 2-hydroxybutyric acid | 18.44 | 2.11 | 3.60 | 0.07 | 5.29 | 3.58 | 4.16 |
| 3-methylhistidine | −4.92 | 0.56 | 4.46 | 4.27 | 0.46 | −3.00 | −2.91 |
| Acetic acid | 16.14 | 2.40 | 2.68 | 0.04 | 16.45 | 0.10 | 2.71 |
| Alanine | 13.28 | 3.95 | 1.06 | 0.31 | 0.56 | −0.01 | 0.02 |
| Allantoin | 12.41 | 10.26 | 13.77 | 1.16 | 11.34 | 4.95 | 2.02 |
| Citric acid | −6.43 | 2.50 | 1.37 | 0.02 | 1.46 | −1.02 | 3.80 |
| Cysteinea | ND | ND | 6.77 | ND | 1.02 | ||
| Dimethylamine | −3.88 | 2.76 | 0.84 | 1.27 | 0.27 | 4.59 | 0.07 |
| Ethanolamine | ND | ND | −4.48 | ND | 1.70 | ||
| Formic acid | 21.33 | 1.27 | −2.19 | 0.20 | −2.51 | 2.61 | −1.88 |
| Fructose | ND | ND | ND | ND | 20.53 | ||
| Glucose | −36.83 | 46.44 | −0.47 | 5.05 | 0.14 | −0.06 | −2.49 |
| Glutamine | ND | ND | 3.25 | ND | 0.29 | ||
| Glycerol | ND | ND | −3.39 | ND | −4.08 | ||
| Glycine | 1.79 | 2.82 | −1.46 | 1.04 | −1.16 | 2.56 | 2.70 |
| Guanidoacetic acid | −2.50 | 5.86 | −1.49 | 0.45 | −0.72 | 3.66 | −1.36 |
| Hippuric acid | −1.30 | 39.40 | 0.57 | 0.48 | 1.39 | 2.60 | −1.09 |
| Histidine | 9.00 | 0.97 | 3.19 | 0.85 | 2.43 | 0.68 | 1.23 |
| Indoxylsulfate | 5.21 | 2.00 | 2.02 | 1.24 | 0.78 | −2.25 | −3.32 |
| Isocitric acid | 13.32 | 1.74 | 5.38 | 0.46 | 0.14 | −2.45 | 1.65 |
| Lactic acid | ND | ND | 5.46 | ND | 10.40 | ||
| Lysine | ND | ND | −14.31 | ND | 2.67 | ||
| Myo-inositol | ND | ND | −6.96 | ND | −9.74 | ||
| Phenylacetylglutamine | 7.21 | 1.72 | 1.50 | 0.04 | 1.58 | −4.16 | 1.79 |
| Pyroglutamic acid | −49.62 | 117.24 | −0.12 | 5.97 | −2.00 | −3.52 | −2.70 |
| Serine | ND | ND | ND | ND | 5.07 | ||
| Threonine | ND | ND | −2.64 | 0.97 | −3.54 | ||
| Trigonelline | 6.26 | 2.13 | −0.28 | 0.17 | −1.40 | −0.03 | 1.18 |
| Trimethylamine N-oxide | −1.94 | 2.53 | 1.47 | 0.23 | 1.56 | 2.41 | 2.92 |
| Creatine + creatinine | −6.26 | 2.62 | −2.28 | 0.25 | −0.51 | 1.96 | −3.19 |
| Lactic + threonine | 6.82 | 9.29 | 6.31 | 9.22 | 1.67 | 1.06 | 3.51 |
Codes of quantification strategies are given in Online Resource 2
op. operator, SD standard deviation, ND not determined due to lack of quantifiable resonance
aEstimated from cystine