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

comparison test-data/2DNMRAnnotation_annotationHMBC.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 0.9975 31.8443 L-valine 0.57
3 0.9975 20.612 L-valine 0.57
4 1.0462 63.1097 L-valine 0.57
5 1.0454 31.8443 L-valine 0.57
6 1.0454 19.454 L-valine 0.57
7 3.619 177.1029 L-valine 0.57
8 3.619 19.5355 L-valine 0.57
9 3.619 31.7987 L-valine 0.57
10 3.658 74.853 Glycerol 0.33
11 1.4865 53.2396 L-alanine 0.75
12 1.4864 178.8022 L-alanine 0.75
13 3.7912 19.0064 L-alanine 0.75
14 3.41 63.2018 D-Glucose 0.36
15 3.4086 78.5367 D-Glucose 0.36
16 3.4973 76.8375 D-Glucose 0.36
17 3.5453 75.5793 D-Glucose 0.36
18 3.7256 72.2932 D-Glucose 0.36
19 3.7214 73.9362 D-Glucose 0.36
20 3.7446 78.4272 D-Glucose 0.36
21 3.8341 71.9646 D-Glucose 0.36
22 5.2443 75.3522 D-Glucose 0.36
23 2.437 72.979 carnitine 0.64
24 2.437 66.884 carnitine 0.64
25 3.234 73.033 carnitine 0.64
26 3.434 56.947 carnitine 0.64
27 3.434 66.868 carnitine 0.64
28 4.571 45.799 carnitine 0.64
29 4.572 72.95 carnitine 0.64
30 3.41 63.2018 D-Glucose 0.36
31 3.4086 78.5367 D-Glucose 0.36
32 3.4973 76.8375 D-Glucose 0.36
33 3.5453 75.5793 D-Glucose 0.36
34 3.7256 72.2932 D-Glucose 0.36
35 3.7214 73.9362 D-Glucose 0.36
36 3.7446 78.4272 D-Glucose 0.36
37 3.8341 71.9646 D-Glucose 0.36
38 5.2443 75.3522 D-Glucose 0.36
39 0.9443 39.0608 Isoleucine 0.41
40 0.9431 27.3862 Isoleucine 0.41
41 1.0131 62.3008 Isoleucine 0.41
42 1.0124 38.7334 Isoleucine 0.41
43 1.0128 27.2771 Isoleucine 0.41
44 3.6796 17.4149 Isoleucine 0.41
45 3.6796 27.2431 Isoleucine 0.41
46 3.6796 38.7956 Isoleucine 0.41
47 3.6795 177.2002 Isoleucine 0.41
48 0.9069 42.6604 Butyric acid 0.38
49 2.1721 16.3309 Butyric acid 0.38
50 2.1721 22.6634 Butyric acid 0.38
51 1.7317 41.9356 Cadaverine 0.67
52 1.7224 25.1451 Cadaverine 0.67
53 3.0227 25.6132 Cadaverine 0.67
54 3.0227 29.096 Cadaverine 0.67
55 6.5238 177.4902 Fumaric acid 1
56 1.3375 68.918 L-Threonine 0.71
57 1.3375 63.3411 L-Threonine 0.71
58 3.5999 22.2276 L-Threonine 0.71
59 3.601 175.8079 L-Threonine 0.71
60 3.6011 68.7524 L-Threonine 0.71
61 2.0121 64.0847 L-Proline 0.52
62 2.0118 31.7788 L-Proline 0.52
63 2.0774 48.8731 L-Proline 0.52
64 2.0786 26.5822 L-Proline 0.52
65 2.0764 177.7637 L-Proline 0.52
66 3.3482 31.6679 L-Proline 0.52
67 3.3489 26.2332 L-Proline 0.52
68 3.4227 26.4422 L-Proline 0.52
69 3.4234 31.877 L-Proline 0.52
70 4.1421 177.7407 L-Proline 0.52
71 4.142 31.6162 L-Proline 0.52
72 3.208 120.0895 L-Histidine 0.41
73 3.2958 119.9833 L-Histidine 0.41
74 3.2934 133.7111 L-Histidine 0.41
75 4.0133 30.2323 L-Histidine 0.41
76 4.0208 133.0698 L-Histidine 0.41
77 4.0162 176.6782 L-Histidine 0.41
78 7.1541 138.3494 L-Histidine 0.41
79 3.967 173.358 Hippuric acid 0.7
80 3.967 179.778 Hippuric acid 0.7
81 7.556 136.202 Hippuric acid 0.7
82 7.643 130.002 Hippuric acid 0.7
83 7.836 129.968 Hippuric acid 0.7
84 7.834 173.399 Hippuric acid 0.7
85 7.836 135.05 Hippuric acid 0.7
86 2.8801 54.0553 L-asparagine 0.78
87 2.8795 177.2568 L-asparagine 0.78
88 2.9588 53.9465 L-asparagine 0.78
89 2.9596 176.1964 L-asparagine 0.78
90 2.9604 177.2568 L-asparagine 0.78
91 4.0136 37.3441 L-asparagine 0.78
92 4.0138 176.324 L-asparagine 0.78
93 3.3185 177.2984 L-Tryptophan 0.56
94 3.4878 110.3328 L-Tryptophan 0.56
95 3.4867 177.422 L-Tryptophan 0.56
96 4.0724 29.0374 L-Tryptophan 0.56
97 4.0632 177.422 L-Tryptophan 0.56
98 4.0621 110.3328 L-Tryptophan 0.56
99 7.2025 114.7667 L-Tryptophan 0.56
100 7.2048 129.3079 L-Tryptophan 0.56
101 7.2912 121.154 L-Tryptophan 0.56
102 7.2897 139.0247 L-Tryptophan 0.56
103 7.3342 29.163 L-Tryptophan 0.56
104 7.3341 110.2141 L-Tryptophan 0.56
105 7.3302 129.3759 L-Tryptophan 0.56
106 7.3333 139.1606 L-Tryptophan 0.56
107 7.5498 122.0373 L-Tryptophan 0.56
108 7.5498 129.3759 L-Tryptophan 0.56
109 7.7403 124.7553 L-Tryptophan 0.56
110 7.7403 110.2141 L-Tryptophan 0.56
111 7.7395 129.3079 L-Tryptophan 0.56
112 7.7395 139.1606 L-Tryptophan 0.56
113 2.693 54.928 L-Aspartic acid 0.67
114 2.817 177.087 L-Aspartic acid 0.67
115 2.817 180.405 L-Aspartic acid 0.67
116 3.905 177.135 L-Aspartic acid 0.67
117 3.906 39.415 L-Aspartic acid 0.67
118 3.905 180.436 L-Aspartic acid 0.67
119 3.2093 70.2754 Choline chloride 0.5
120 4.0684 70.1334 Choline chloride 0.5
121 3.2714 69.0499 glycine betaine 0.67
122 3.9074 172.0445 glycine betaine 0.67
123 1.3325 185.3304 L-Lactic acid (sodium salt) 0.5
124 1.3321 71.365 L-Lactic acid (sodium salt) 0.5
125 2.147 56.9062 L-glutamine 1
126 2.1472 176.985 L-glutamine 1
127 2.1472 180.549 L-glutamine 1
128 2.147 33.5561 L-glutamine 1
129 2.4585 180.549 L-glutamine 1
130 2.4595 29.2263 L-glutamine 1
131 2.4612 56.7516 L-glutamine 1
132 3.7841 29.0914 L-glutamine 1
133 3.7836 33.6316 L-glutamine 1
134 3.7825 177.069 L-glutamine 1