Table 3. Promising food biomarker candidates (n = 7,012).
| Food group |
Metabolite | Sub Classa |
PLS-Rb | rsd | ||
| VIP | Coeff | Q2cumc | ||||
| Meat | ||||||
| Hydroxyproline | AA | 2.66 | 0.07 | 0.07 | 0.09 | |
| 3-Methylhistidine | AA | 2.11 | 0.06 | 0.08 | ||
| beta-Alanine | AA | 2.05 | 0.05 | 0.04 | ||
| 2-Aminobutyrate | AA | 2.01 | 0.05 | 0.05 | ||
| Creatine | AA | 1.99 | 0.06 | 0.05 | ||
| Carnitine | AA | 1.7 | 0.04 | 0.03 | ||
| Fish/seafood | ||||||
| Creatine | AA | 3.19 | 0.1 | 0.21 | 0.18 | |
| Trimethylamine-N-oxide | AO | 2.63 | 0.09 | 0.15 | ||
| Cystine | AA | 2.26 | 0.07 | 0.12 | ||
| 2-Hydroxybutyrate | AA | 1.73 | 0.04 | 0.11 | ||
| Isethionate | AHA | 1.55 | 0.03 | 0.08 | ||
| Glucuronate | CHO | 1.43 | 0.04 | 0.13 | ||
| 2-Aminobutyrate | AA | 1.36 | 0.03 | 0.07 | ||
| Uridine | PN | 1.32 | 0.03 | 0.06 | ||
| Guanidinosuccinate | AA | 1.21 | 0.02 | 0.07 | ||
| Eggs | ||||||
| Choline | QA | 2.88 | 0.05 | 0.01 | 0.06 | |
| 2-Aminobutyrate | AA | 2.4 | 0.04 | -0.02 | 0.04 | |
| Betaine | AA | 2.14 | 0.04 | 0.05 | ||
| Asparagine | AA | 1.66 | 0.02 | 0.02 | ||
| Dairy | ||||||
| Galactarate | CHO | 2.14 | 0.08 | 0.33 | 0.09 | |
| Threonate | CHO | 1.97 | 0.07 | 0.09 | ||
| Phenylalanine | AA | 1.95 | 0.08 | 0.08 | ||
| Lysine | AA | 1.6 | 0.04 | 0.05 | ||
| Tyrosine | AA | 1.53 | 0.04 | 0.02 | ||
| Citrate | TCA | 1.47 | 0.07 | 0.07 | ||
| Tryptophan | AA | 1.44 | 0.02 | 0.03 | ||
| 2-Aminobutyrate | AA | 1.31 | 0.05 | 0.07 | ||
| Hippurate | BA | 1.27 | 0.05 | 0.08 | ||
| Creatine | AA | 1.24 | 0.03 | 0.02 | ||
| Soy products | ||||||
| Cystine | AA | 1.73 | 0.07 | 0.23 | 0.08 | |
| Betaine | AA | 1.53 | 0.06 | 0.07 | ||
| Isethionate | TCA | 1.34 | 0.02 | 0.09 | ||
| Creatine | AA | 1.34 | 0.05 | 0.08 | ||
| Uridine | PN | 1.3 | 0.04 | 0.06 | ||
| Citrate | AA | 1.25 | 0.04 | 0.06 | ||
| Phenylalanine | AA | 1.25 | 0.03 | -0.02 | ||
| Glutamine | AA | 1.25 | 0.04 | 0.05 | ||
| - | - | - | - | - | ||
| - | - | - | - | - | ||
| - | - | - | - | - | ||
| Food group |
Metabolite | Sub Classa |
PLS-Rb | rsd | ||
| Carotenoide-rich vegetables | ||||||
| Threonate | CHO | 2.23 | 0.07 | 0.28 | 0.09 | |
| Galactarate | CHO | 2.06 | 0.06 | 0.07 | ||
| Creatine | AA | 1.8 | 0.06 | 0.05 | ||
| Lysine | AA | 1.44 | 0.02 | 0.03 | ||
| Cystine | AA | 1.4 | 0.04 | 0.07 | ||
| Citrate | TCA | 1.33 | 0.04 | 0.06 | ||
| Hippurate | BA | 1.29 | 0.04 | 0.07 | ||
| Other vegetables | ||||||
| Creatine | AA | 2 | 0.07 | 0.31 | 0.05 | |
| Threonate | CH | 1.85 | 0.05 | 0.06 | ||
| Galactarate | CH | 1.51 | 0.04 | 0.02 | ||
| Cystine | AA | 1.4 | 0.04 | 0.06 | ||
| Fruits | ||||||
| Proline betaine | AA | 3.8 | 0.23 | 0.47 | 0.27 | |
| Threonate | CHO | 2.3 | 0.09 | 0.15 | ||
| Galactarate | CHO | 1.95 | 0.07 | 0.11 | ||
| Tyrosine | AA | 1.49 | 0.03 | 0 | ||
| Lysine | AA | 1.43 | 0.02 | 0.03 | ||
| Cystine | AA | 1.29 | 0.04 | 0.06 | ||
| Creatine | AA | 1.29 | 0.06 | 0.04 | ||
| Citrate | TCA | 1.21 | 0.05 | 0.06 | ||
| Green tea | ||||||
| Threonate | CHO | 3.54 | 0.06 | 0.05 | 0.11 | |
| Galactarate | CHO | 3.15 | 0.06 | 0.08 | ||
| Cystine | AA | 1.93 | 0.04 | 0.07 | ||
| Creatine | AA | 1.87 | 0.03 | 0.06 | ||
| 2-Aminobutyrate | AA | 1.74 | 0.03 | 0.06 | ||
| Trimethylamine-N-oxide | AO | 1.71 | 0.03 | 0.07 | ||
| Proline betaine | AA | 1.68 | 0.03 | 0.05 | ||
| 2-Hydroxybutyrate | AA | 1.29 | 0.02 | 0.06 | ||
| Coffee | ||||||
| Quinate | ALC | 4.59 | 0.29 | 0.55 | 0.39 | |
| Trigonelline | AL | 3.13 | 0.17 | 0.28 | ||
| Hippurate | BA | 1.88 | 0.07 | 0.17 | ||
| Leucine | AA | 1.34 | 0.02 | 0.01 | ||
| Alcohole | ||||||
| Pipecolate | AA | 2.78 | 0.17 | 0.53 | 0.26 | |
| 2-Aminobutyrate | AA | 1.92 | 0.12 | 0.17 | ||
| Choline | QA | 1.87 | 0.09 | 0.15 | ||
| Threonine | AA | 1.65 | 0.09 | 0.1 | ||
| Carnitine | AA | 1.41 | 0.07 | 0.09 | ||
| Tyrosine | AA | 1.34 | 0.06 | 0.08 | ||
| Malate | BHA | 1.3 | 0.08 | 0.14 | ||
| Creatine | AA | 1.24 | 0.04 | 0.09 | ||
PLS-R, partial least square regression; VIP, variable importance in projection; AA, amino acids, peptides, and analogs; CHO, carbohydrates and carbohydrate conjugates; AO, aminoxides; AHA, alpha-hydroxy acids and derivatives; PN, pyrimidine nucleosides; QA, quaternary ammonium salts; TCA, tricarboxylic acids and derivatives; BA, benzoic acids and derivatives; ALC, alcohols and polyols, and polyols; BHA, beta-hydroxy acids and derivatives.
a Reference: The Human Metabolome Database (https://hmdb.ca).
b Metabolites which indicate VIP scores ≥ 1.2 and positive PLS coefficients ≥ 0.02 are shown.
c Cumulative predicted variation in the Y matrix for optimal factor numbers, calculated as 1 –(the cumulative predicted residual sum of squares / the cumulative sum of squares). The value indicates the predictive performance of the model. For cases with an optimal factor number of less than two, the factor number was set to two and the result was shown in parentheses.
d Partial rank-order Spearman’s correlation coefficients between food consumption and metabolite concentration, controlling for sex, smoking, and physical activity levels.
e Data of male drinkers (n = 2,449) were used in the analysis.