A Metabolomic Approach to Beer Characterization
Abstract
:1. Introduction
2. Materials and Methods
2.1. Experimental
2.1.1. Sample Collection
2.1.2. Sample Preparation
- 10 min thawing in a water bath at room temperature;
- 20 min degassing in an ultrasonic bath in water at room temperature.
2.1.3. 1H-NMR Data Acquisition
2.2. Data Preprocessing and Data Analysis Methods
2.2.1. 1H-NMR Data Preparation
2.2.2. 1H-NMR Spectra Peaks’ Resolution by MCR
2.2.3. 1H-NMR Peak Identification and Assignment
2.2.4. Constitution of the Features Dataset
2.2.5. Multivariate Data Analysis Methods and Dataset Preprocessing
2.3. Software
3. Results and Discussion
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Sample Availability
References
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Fermentation Style (Yeast Strain) | % ABV Range | Beer Styles | ||
---|---|---|---|---|
Top, “ales” (S. cerevisiae) | 40 | 5.7 ± 1.3% | Ale | 18 |
India pale ale (IPA) | 19 | |||
Imperial India pale ale (IIPA) | 3 | |||
Bottom, “lagers” (S. carlsbergensis) | 57 | 4.8 ± 1.0% | Lager | 30 |
Lager (pale) | 27 | |||
Unclassified 1 | 3 | 4.8–5.2–6.0% | Organic ginger brew–Oktoberfest–Kristallweizen |
Tentative Compound Name | Chemical Shift (δ, ppm) | Multiplicity and Assignment | References c | |
---|---|---|---|---|
1 | 2′-Deoxyguanosine b | 7.98 | s | [56] b; Chenomx; HMDB0000085 |
2 | 2′-Deoxyuridine a | 7.83 | d | [56] b; Chenomx; HMDB0000012 |
6.28 | t | |||
3 | Acetaldehyde a | 9.66 | q, CHO | [13]; HMDB0000990 |
2.23 | d, CH3 | |||
4 | Acetoin b | 2.21 | s, COCH3 | [20,43,58] b; Chenomx; HMDB0003243 |
1.35 | d, CH3 | |||
5 | Adenine | 8.21 | s | [57] (not 8.21 but 8.32 ppm); Chenomx |
8.18 | s | |||
6 | Alanine | 1.47 | d, β-CH3 | [13,14,17,19]; Chenomx |
7 | Butanone a | 2.19 | s | Chenomx |
8 | Choline | 3.18 | s, N-CH3 | [57]; Chenomx |
9 | Oligosaccharides I | 5.35 | C1H glyc. bond | also called “dextrins” in [13] |
10 | Oligosaccharides II a | 3.54 | also called “dextrins” in [17] | |
5.01 | d | |||
11 | Oligosaccharides III a | 5.08 | d | also called “dextrins” in [45] or generally “carbohydrates” in [14,53] |
5.08 | d | |||
4.57 | m | |||
12 | Ethanol | 3.64 | q, CH2 | [2,13,14,17,45,46,50] |
1.17 | t, CH3 | |||
13 | Gallic acid | 7.04 | s, C2H, C6H | [13,19,46]; Chenomx |
14 | Glucose a | 3.22 | dd | Chenomx; HMDB0000122 |
15 | Guanosine b | 8.00 | s | [56] b, [19]; Chenomx; HMDB0000133 |
16 | 5-Hydroxymethylfurfural a | 9.44 | s | [46]; HMDB0034355 |
17 | Inosine | 8.22 | s, C4′H | [13,19]; Chenomx |
18 | Isobutanol/Isopentanol | 0.88 | d, CH3 | [13,17] |
19 | Isoleucine | 0.99 | d, ε-CH3 | [14]; Chenomx |
0.95 | t, δ-CH3 | |||
20 | Isopentanol | 1.42 | CH | [13,48] |
21 | Leucine | 0.96 | t, δ-CH3 | [14]; Chenomx; HMDB0000687 |
22 | Maltose | 5.22 | d, α-C1H | [13]; Chenomx |
4.64 | d, β-C1H | |||
3.42 | dd, α/β-C4H | |||
3.26 | dd, β-C2H | |||
23 | Methionine a | 2.12 | m, β-CH2 | [14]; Chenomx |
24 | N-acetyltyrosine a | 6.84 | m | Chenomx; HMDB0000866 |
25 | Phenylalanine | 7.43 | m, H2/H6 | [14,19,50]; Chenomx |
7.37 | m, H4 | |||
7.33 | m, H3/H5 | |||
26 | Phosphocholine | 3.22 | s, N-CH3 | [57]; Chenomx |
27 | Polyphenols a | 7.74 | [2] | |
7.75 | ||||
7.77 | ||||
28 | Proline | 2.36 | m, β-CH2 | [13,14,17,48,57]; Chenomx |
2.34 | m, β-CH2 | |||
1.98 | m, γ-CH2 | |||
29 | Propanol | 1.53 | m, CH2 | [13]; HMDB0000820 |
0.88 | t, CH3 | [13,46] | ||
30 | Pyroglutamate a | 2.39 | m, CH2 | [43,56] b; Chenomx; HMDB0000267 |
31 | Pyruvate | 2.36 | s, CH3 | [2,13,14,17,46,48]; Chenomx |
32 | Pyruvate hydrate a | 1.58 | s, CH3 | [14] |
33 | Trehalose | 5.18 | d | [2]; Chenomx |
34 | Trigonelline b | 9.11 | s | [19,43,56] b; Chenomx |
8.82 | m | |||
35 | Tryptophan | 7.72 | bd, C4H | [13,14,19,50]; Chenomx |
36 | Tyrosine | 7.18 | d, C2H, C6H | [13,14,17,19,50,57]; Chenomx |
6.89 | d, C3H, C5H | + [2] | ||
37 | Unknown 1 | 10.2 | s | |
38 | Unknown 2 d | 6.35 | s | [46] d |
39 | Unknown 3 | 2.22 | s | |
40 | Unknown 4 | 5.79 | m | |
41 | Uracilb | 5.79 | d | [56] b, [19]; Chenomx; HMDB0000300 |
42 | Uridine | 7.86 | d, C6H | [2,13,17,19,50]; Chenomx |
43 | Uridine/Guanosine b | 5.89 | m, C1′H | [13,17,50,57], [56] b; Chenomx; HMDB0000296 (Uri), HMDB0000133 (Guan) |
44 | Valine | 2.26 | m, β-CH | [14,19]; Chenomx |
1.03 | d, γ-CH3 | |||
0.97 | d, γ-CH3 |
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Cavallini, N.; Savorani, F.; Bro, R.; Cocchi, M. A Metabolomic Approach to Beer Characterization. Molecules 2021, 26, 1472. https://doi.org/10.3390/molecules26051472
Cavallini N, Savorani F, Bro R, Cocchi M. A Metabolomic Approach to Beer Characterization. Molecules. 2021; 26(5):1472. https://doi.org/10.3390/molecules26051472
Chicago/Turabian StyleCavallini, Nicola, Francesco Savorani, Rasmus Bro, and Marina Cocchi. 2021. "A Metabolomic Approach to Beer Characterization" Molecules 26, no. 5: 1472. https://doi.org/10.3390/molecules26051472