Mercurial > repos > marie-tremblay-metatoul > 2dnmrannotation

comparison test-data/2DNMRAnnotation_annotationHSQC.tabular @ 3:546c7ccd2ed4 draft default tip

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"planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics commit 911f4beba3dcb25c1033e8239426f8f763683523"
author workflow4metabolomics
date Fri, 04 Feb 2022 09:01:11 +0000
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2:dff7bde22102 3:546c7ccd2ed4
1 ppm1 ppm2 Metabolite score
2 0.9996 19.4973 L-valine 0.75
3 1.0493 20.7695 L-valine 0.75
4 2.2812 31.8928 L-valine 0.75
5 1.487 19.022 L-alanine 1
6 3.7914 53.3428 L-alanine 1
7 3.425 72.3072 D-Glucose 0.67
8 3.4602 78.6475 D-Glucose 0.67
9 3.5494 74.1688 D-Glucose 0.67
10 3.7454 63.5139 D-Glucose 0.67
11 3.8409 74.2228 D-Glucose 0.67
12 3.8472 63.4002 D-Glucose 0.67
13 4.6599 98.7368 D-Glucose 0.67
14 5.2521 94.768 D-Glucose 0.67
15 2.0091 26.5429 L-Proline 1
16 2.062 31.789 L-Proline 1
17 2.3567 31.8174 L-Proline 1
18 3.3461 48.8306 L-Proline 1
19 3.4218 48.8668 L-Proline 1
20 4.1397 63.9465 L-Proline 1
21 2.444 45.792 carnitine 1
22 3.232 56.932 carnitine 1
23 3.44 72.954 carnitine 1
24 4.571 66.903 carnitine 1
25 3.425 72.3072 D-Glucose 0.67
26 3.4602 78.6475 D-Glucose 0.67
27 3.5494 74.1688 D-Glucose 0.67
28 3.7454 63.5139 D-Glucose 0.67
29 3.8409 74.2228 D-Glucose 0.67
30 3.8472 63.4002 D-Glucose 0.67
31 4.6599 98.7368 D-Glucose 0.67
32 5.2521 94.768 D-Glucose 0.67
33 0.9442 14.0011 Isoleucine 1
34 1.0172 17.5257 Isoleucine 1
35 1.2698 27.2621 Isoleucine 1
36 1.4789 27.34 Isoleucine 1
37 1.9872 38.7092 Isoleucine 1
38 3.6801 62.4334 Isoleucine 1
39 2.1645 42.3691 Butyric acid 0.33
40 3.024 41.9605 Cadaverine 0.33
41 6.5261 138.1571 Fumaric acid 1
42 2.1475 29.0091 L-glutamine 1
43 2.4598 33.6379 L-glutamine 1
44 3.7832 56.8999 L-glutamine 1
45 1.3449 22.198 L-Threonine 0.67
46 3.6109 63.2758 L-Threonine 0.67
47 3.2093 30.1637 L-Histidine 1
48 3.29 30.1939 L-Histidine 1
49 4.0137 57.2686 L-Histidine 1
50 7.1554 119.9689 L-Histidine 1
51 8.0399 138.3896 L-Histidine 1
52 3.502 74.756 D-Galactose 0.83
53 3.661 75.593 D-Galactose 0.83
54 3.717 78.019 D-Galactose 0.83
55 3.815 71.175 D-Galactose 0.83
56 3.866 71.993 D-Galactose 0.83
57 3.942 71.619 D-Galactose 0.83
58 4 72.162 D-Galactose 0.83
59 4.096 73.292 D-Galactose 0.83
60 4.598 99.277 D-Galactose 0.83
61 5.277 95.132 D-Galactose 0.83
62 3.967 46.611 Hippuric acid 1
63 7.556 131.578 Hippuric acid 1
64 7.643 135.065 Hippuric acid 1
65 7.837 130.019 Hippuric acid 1
66 2.8832 37.3717 L-asparagine 1
67 2.964 37.3818 L-asparagine 1
68 4.0158 54.0397 L-asparagine 1
69 3.3207 29.2479 L-Tryptophan 1
70 3.4922 29.268 L-Tryptophan 1
71 4.0659 57.8237 L-Tryptophan 1
72 7.2088 122.2507 L-Tryptophan 1
73 7.2919 124.9626 L-Tryptophan 1
74 7.3372 127.8914 L-Tryptophan 1
75 7.554 114.8383 L-Tryptophan 1
76 7.7426 121.2383 L-Tryptophan 1
77 2.694 39.367 L-Aspartic acid 1
78 2.816 39.387 L-Aspartic acid 1
79 3.905 54.962 L-Aspartic acid 1
80 3.208 56.7037 Choline chloride 0.67
81 4.0716 58.2271 Choline chloride 0.67
82 3.015 42.093 4-aminobutyric acid 0.33
83 3.264 56.2724 glycine betaine 1
84 3.9005 69.0738 glycine betaine 1
85 1.3356 22.9129 L-Lactic acid (sodium salt) 1
86 4.1198 71.3177 L-Lactic acid (sodium salt) 1