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

comparison test-data/2DNMRAnnotation_duplicateJRES.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 commonMetabolitesList
2 1.3404 0.0051 L-Threonine L-Lactic acid (sodium salt)
3 1.3395 -0.006 L-Threonine L-Lactic acid (sodium salt)
4 3.6026 0.0039 L-Threonine maltose L-rhamnose
5 3.6044 -0.0048 L-Threonine L-rhamnose
6 4.0661 0.0003 Creatinine Sucrose Cholic acid Raffinose Stachyose L-Tryptophan Myo-Inositol Choline chloride
7 2.452 0 Phloretic acid carnitine
8 2.452 -0.013 Phloretic acid carnitine
9 2.452 0.013 Phloretic acid carnitine
10 2.818 -0.013 Phloretic acid L-Aspartic acid
11 2.818 0.013 Phloretic acid L-Aspartic acid
12 7.5517 -0.0063 Uracil L-Tryptophan
13 7.5517 0.0066 Uracil L-Tryptophan
14 3.275 0 taurine glycine betaine
15 3.43 0 taurine maltose D-Glucose carnitine L-Proline
16 0.9979 -0.006 L-valine Cholic acid
17 0.9965 0.0062 L-valine Cholic acid
18 1.0473 -0.0062 L-valine DL-2-methylbutyric acid
19 1.0473 0.006 L-valine DL-2-methylbutyric acid
20 3.6196 -0.0035 L-valine L-rhamnose Glycerophosphocholine
21 3.6196 0.0041 L-valine L-rhamnose Glycerophosphocholine
22 3.937 0 Creatine D-Mannose D-(-)-Ribose
23 3.656 -0.013 Glycerol maltose D-Galactose D-(-)-Ribose L-arabinopyranose
24 3.656 -0.006 Glycerol ethanol Stachyose D-Galactose D-(-)-Ribose L-arabinopyranose
25 3.656 0.006 Glycerol ethanol Stachyose D-Galactose D-(-)-Ribose
26 3.791 -0.011 Glycerol L-glutamine L-ornithine L-Arginine
27 3.791 0 Glycerol maltose L-glutamine L-ornithine L-Arginine Guanidineacetic acid
28 3.791 0.01 Glycerol L-glutamine Glutamic acid L-ornithine L-Arginine
29 3.791 -0.007 Glycerol L-alanine
30 3.791 -0.018 Glycerol maltose L-alanine Raffinose Stachyose
31 3.791 0.007 Glycerol L-alanine
32 3.791 0.018 Glycerol L-alanine Raffinose Stachyose
33 3.7908 -0.0062 L-alanine Glycerol
34 3.7906 -0.0182 L-alanine Glycerol Raffinose
35 3.7908 0.006 L-alanine Glycerol Raffinose Stachyose
36 3.791 0.0184 L-alanine Glycerol
37 3.2554 0.0002 D-Glucose L-Arginine
38 3.4216 0.0159 D-Glucose carnitine
39 3.4218 -0.016 D-Glucose carnitine
40 3.4215 -0.0002 D-Glucose taurine L-Proline
41 3.4748 -0.0002 D-Glucose Sucrose
42 3.4751 0.0146 D-Glucose Sucrose
43 3.5015 -0.0153 D-Glucose D-Galactose
44 3.5017 -0.0001 D-Glucose Cholic acid D-Galactose
45 3.502 0.0153 D-Glucose D-Galactose
46 3.5453 0.0112 D-Glucose Myo-Inositol
47 3.5453 -0.0051 D-Glucose Myo-Inositol
48 3.5452 0.0048 D-Glucose Myo-Inositol D-(-)-Ribose
49 3.5453 -0.0115 D-Glucose Myo-Inositol
50 3.7312 -0.015 D-Glucose D-Mannose Stachyose D-Galactose L-ascorbic acid
51 3.7209 -0.0157 D-Glucose D-Galactose
52 3.7315 0.0149 D-Glucose D-Mannose Stachyose D-Galactose L-ascorbic acid
53 3.7209 0.0158 D-Glucose D-Galactose
54 3.7315 -0.0057 D-Glucose D-Mannose Stachyose D-Galactose L-ascorbic acid
55 3.7315 0.0053 D-Glucose D-Mannose Stachyose D-Galactose L-ascorbic acid
56 3.8434 0.0093 D-Glucose Sucrose Raffinose
57 3.839 0.0108 D-Glucose Raffinose
58 3.844 -0.0097 D-Glucose Sucrose Raffinose ethanolamine
59 3.8393 -0.0111 D-Glucose Raffinose D-(-)-Ribose
60 3.901 -0.0088 D-Glucose Sucrose D-Mannose D-(-)-Ribose L-Aspartic acid L-arabinopyranose
61 3.901 0.0083 D-Glucose Sucrose D-Mannose D-(-)-Ribose L-Aspartic acid L-arabinopyranose
62 3.9017 0.0121 D-Glucose D-Mannose Raffinose Stachyose D-Fructose D-(-)-Ribose L-Aspartic acid L-arabinopyranose
63 3.9007 -0.0124 D-Glucose D-Mannose Raffinose Stachyose D-Fructose D-(-)-Ribose L-arabinopyranose
64 5.2433 -0.0032 D-Glucose maltose L-arabinopyranose
65 5.2433 0.0033 D-Glucose maltose L-arabinopyranose
66 2.426 -0.018 carnitine Isocitric acid
67 2.426 0.007 carnitine Isocitric acid
68 2.426 0.018 carnitine Isocitric acid
69 2.446 0.013 carnitine Phloretic acid L-glutamine
70 2.446 -0.013 carnitine Phloretic acid L-glutamine
71 2.445 0.027 carnitine L-glutamine
72 2.445 0 carnitine Phloretic acid L-glutamine
73 2.445 -0.027 carnitine L-glutamine
74 2.465 -0.007 carnitine L-glutamine
75 2.465 0.007 carnitine L-glutamine
76 2.465 -0.019 carnitine L-glutamine
77 3.234 0 carnitine Glycerophosphocholine
78 3.422 0.015 carnitine D-Glucose
79 3.422 -0.015 carnitine D-Glucose
80 3.434 0 carnitine maltose taurine L-rhamnose
81 3.422 -0.009 carnitine taurine L-Proline
82 3.741 -0.005 D-Mannose D-Glucose L-leucine Raffinose Stachyose D-Galactose L-ascorbic acid
83 3.741 -0.015 D-Mannose D-Glucose Raffinose Stachyose D-Galactose L-ascorbic acid
84 3.741 0.005 D-Mannose D-Glucose L-leucine Raffinose Stachyose D-Galactose L-ascorbic acid
85 3.823 0.004 D-Mannose maltose Stachyose D-(-)-Ribose L-arabinopyranose
86 3.823 -0.004 D-Mannose maltose Stachyose D-(-)-Ribose L-arabinopyranose
87 3.856 -0.011 D-Mannose maltose Raffinose Stachyose D-Galactose D-(-)-Ribose
88 3.856 -0.005 D-Mannose Inosine Stachyose D-Galactose D-(-)-Ribose 2-Hydroxy-3-methylbutyric acid
89 3.856 0.005 D-Mannose Inosine Stachyose D-Galactose D-(-)-Ribose 2-Hydroxy-3-methylbutyric acid
90 3.856 0.011 D-Mannose maltose Sucrose Raffinose Stachyose D-Galactose D-(-)-Ribose
91 3.91 -0.012 D-Mannose maltose D-Glucose Raffinose Stachyose D-Fructose L-Aspartic acid L-arabinopyranose
92 3.91 0.009 D-Mannose maltose D-Glucose Raffinose Stachyose L-Aspartic acid L-arabinopyranose
93 3.91 0.012 D-Mannose maltose D-Glucose Raffinose Stachyose D-Fructose L-Aspartic acid L-arabinopyranose
94 3.943 0 D-Mannose Creatine L-Tyrosine D-(-)-Ribose L-arabinopyranose
95 3.956 0 D-Mannose Raffinose L-Tyrosine L-arabinopyranose
96 3.6866 -0.004 Isoleucine Raffinose D-Fructose D-(-)-Ribose
97 3.6831 0.0034 Isoleucine Raffinose D-Fructose
98 0.8977 -0.0121 Butyric acid Valeric acid 2-hydroxybutyric acid 3-Methyl-2-oxovaleric acid
99 0.9022 0 Butyric acid Valeric acid 2-hydroxybutyric acid 3-Methyl-2-oxovaleric acid
100 0.9067 0.0126 Butyric acid 2-hydroxybutyric acid 3-Methyl-2-oxovaleric acid
101 2.1697 0.0128 Butyric acid Octanoic acid
102 2.1697 -0.0119 Butyric acid Octanoic acid
103 1.7263 0.0253 Cadaverine L-leucine
104 1.7299 -0.0259 Cadaverine L-lysine
105 1.7287 -0.0002 Cadaverine L-lysine L-leucine
106 1.7287 0.0131 Cadaverine L-lysine L-leucine
107 1.7312 -0.0131 Cadaverine L-lysine
108 3.0216 0.0117 Cadaverine 4-aminobutyric acid 5-aminopentanoic acid
109 3.0216 -0.0123 Cadaverine 4-aminobutyric acid 5-aminopentanoic acid
110 3.0244 -0.0003 Cadaverine L-lysine 4-aminobutyric acid 5-aminopentanoic acid
111 2.4383 0.0139 L-glutamine carnitine
112 2.4393 -0.0127 L-glutamine carnitine
113 2.4387 0.0262 L-glutamine carnitine
114 2.439 0.0008 L-glutamine carnitine
115 2.4383 -0.0254 L-glutamine carnitine
116 2.459 -0.0056 L-glutamine carnitine
117 2.4587 0.0067 L-glutamine carnitine
118 2.4597 -0.0199 L-glutamine carnitine
119 2.4787 0.0131 L-glutamine 3-(3-hydroxyphenyl)propanoic acid
120 2.4787 -0.0131 L-glutamine 3-(3-hydroxyphenyl)propanoic acid
121 2.4794 0 L-glutamine 3-(3-hydroxyphenyl)propanoic acid
122 3.7826 -0.0099 L-glutamine Glycerol L-Arginine
123 3.7826 0.0002 L-glutamine maltose Sucrose Glycerol Raffinose L-Arginine
124 3.7825 0.0106 L-glutamine Glycerol Glutamic acid L-Arginine
125 2.0117 -0.0211 L-Proline 2-Hydroxy-3-methylbutyric acid
126 2.0113 -0.0096 L-Proline 2-Hydroxy-3-methylbutyric acid
127 2.0117 0.0095 L-Proline 2-Hydroxy-3-methylbutyric acid
128 2.0117 0.0211 L-Proline 2-Hydroxy-3-methylbutyric acid
129 3.4233 0.0007 L-Proline taurine D-Glucose
130 3.423 -0.0094 L-Proline taurine carnitine
131 3.423 0.0101 L-Proline taurine carnitine
132 4.1413 0.0126 L-Proline Stachyose
133 4.1413 -0.0126 L-Proline Stachyose D-(-)-Ribose
134 4.1403 -0.0023 L-Proline D-(-)-Ribose
135 4.142 0.0015 L-Proline Stachyose D-(-)-Ribose
136 4.0154 -0.0107 L-Histidine L-asparagine
137 4.0154 0.0105 L-Histidine L-asparagine
138 4.0154 -0.0019 L-Histidine Raffinose D-Fructose L-asparagine
139 4.015 0.0018 L-Histidine Raffinose D-Fructose L-asparagine
140 3.5 -0.002 D-Galactose D-Glucose Cholic acid
141 3.498 0.015 D-Galactose D-Glucose
142 3.658 -0.011 D-Galactose Glycerol L-arabinopyranose
143 3.658 -0.005 D-Galactose ethanol Glycerol Stachyose D-(-)-Ribose
144 3.658 0.005 D-Galactose ethanol Glycerol Stachyose D-(-)-Ribose
145 3.658 0.011 D-Galactose L-arabinopyranose
146 3.723 -0.016 D-Galactose D-Glucose L-ascorbic acid
147 3.723 0.016 D-Galactose D-Glucose L-ascorbic acid
148 3.723 -0.004 D-Galactose D-Glucose L-ascorbic acid
149 3.723 0.004 D-Galactose D-Glucose L-ascorbic acid
150 3.736 0 D-Galactose L-leucine N,N-Dimethylglycine 3-Methyl-L-Histidine
151 3.76 -0.002 D-Galactose L-lysine Phenylacetylglycine
152 3.762 0.008 D-Galactose maltose Raffinose D-(-)-Ribose
153 3.763 -0.009 D-Galactose L-lysine Raffinose D-(-)-Ribose
154 3.812 -0.012 D-Galactose maltose L-rhamnose D-Fructose D-(-)-Ribose
155 3.812 0.005 D-Galactose maltose Sucrose L-rhamnose
156 3.812 -0.006 D-Galactose maltose Sucrose L-rhamnose D-(-)-Ribose
157 3.812 0.012 D-Galactose maltose L-rhamnose D-Fructose D-(-)-Ribose
158 3.863 -0.012 D-Galactose maltose D-Mannose Stachyose L-rhamnose L-methionine
159 3.863 -0.006 D-Galactose maltose L-Serine D-Mannose Stachyose
160 3.863 0.006 D-Galactose maltose L-Serine D-Mannose Stachyose D-(-)-Ribose
161 3.863 0.012 D-Galactose maltose D-Mannose Stachyose L-rhamnose L-methionine
162 4.0139 -0.0098 L-asparagine L-Histidine
163 4.0139 0.0097 L-asparagine L-Histidine
164 4.0139 -0.0025 L-asparagine L-Histidine D-(-)-Ribose
165 4.0139 0.0024 L-asparagine L-Histidine L-arabinopyranose
166 4.0631 -0.002 L-Tryptophan Sucrose Cholic acid Raffinose Stachyose Myo-Inositol
167 7.204 0.0122 L-Tryptophan indoxyl sulfate
168 7.2039 -0.0125 L-Tryptophan indoxyl sulfate
169 7.204 -0.0002 L-Tryptophan indoxyl sulfate N(tele)-methyl-L-histidine
170 7.2882 -0.0125 L-Tryptophan indoxyl sulfate
171 7.2885 0.0127 L-Tryptophan indoxyl sulfate
172 7.2884 -0.0002 L-Tryptophan indoxyl sulfate
173 7.548 -0.0065 L-Tryptophan Uracil
174 7.5489 0.0066 L-Tryptophan Uracil
175 3.544 0.011 Myo-Inositol D-Glucose
176 3.544 -0.006 Myo-Inositol D-Glucose D-(-)-Ribose
177 3.544 0.006 Myo-Inositol D-Glucose D-(-)-Ribose
178 3.544 -0.011 Myo-Inositol D-Glucose
179 4.073 0 Myo-Inositol Creatinine Cholic acid Raffinose Stachyose L-Tryptophan Choline chloride
180 2.817 -0.0114 L-Aspartic acid Phloretic acid
181 2.817 0.0112 L-Aspartic acid Phloretic acid
182 3.906 -0.0101 L-Aspartic acid D-Glucose D-Mannose Raffinose Stachyose D-Fructose L-arabinopyranose
183 3.906 0.0103 L-Aspartic acid D-Glucose D-Mannose Raffinose Stachyose D-Fructose L-arabinopyranose
184 3.906 -0.0039 L-Aspartic acid Stachyose D-Fructose
185 3.906 0.0039 L-Aspartic acid Stachyose D-Fructose
186 3.969 0 Hippuric acid maltose Raffinose
187 7.21 0.013 indoxyl sulfate L-Tryptophan
188 7.21 -0.013 indoxyl sulfate L-Tryptophan
189 7.21 0 indoxyl sulfate L-Tryptophan Indole-3-propionic acid N(tele)-methyl-L-histidine
190 7.283 -0.013 indoxyl sulfate hydrozimtsaeure L-Tryptophan
191 7.283 0.013 indoxyl sulfate hydrozimtsaeure L-Tryptophan
192 7.283 0 indoxyl sulfate L-Tryptophan
193 3.5291 0.0082 Choline chloride D-(-)-Ribose
194 3.5291 -0.008 Choline chloride D-(-)-Ribose
195 4.0693 0.0002 Choline chloride Creatinine Cholic acid Raffinose Stachyose L-Tryptophan Myo-Inositol
196 4.0693 0.0088 Choline chloride L-Tryptophan
197 3.2729 0.0002 glycine betaine taurine
198 3.908 0.0001 glycine betaine Cholic acid Raffinose Stachyose
199 3.7408 0.0005 N,N-Dimethylglycine L-leucine D-Galactose 3-Methyl-L-Histidine
200 3.655 -0.013 L-arabinopyranose maltose Glycerol D-Galactose D-(-)-Ribose Phenylacetyl-L-glutamine
201 3.655 0.013 L-arabinopyranose Glycerol D-Galactose D-(-)-Ribose Phenylacetyl-L-glutamine
202 3.671 -0.005 L-arabinopyranose D-Mannose D-(-)-Ribose
203 3.824 -0.011 L-arabinopyranose Stachyose D-(-)-Ribose
204 3.824 0.005 L-arabinopyranose D-Mannose Stachyose D-(-)-Ribose
205 3.824 -0.005 L-arabinopyranose D-Mannose Stachyose D-(-)-Ribose
206 3.824 0.011 L-arabinopyranose Stachyose ethanolamine D-(-)-Ribose
207 3.905 -0.012 L-arabinopyranose D-Glucose D-Mannose Raffinose Stachyose D-Fructose D-(-)-Ribose L-Aspartic acid
208 3.905 -0.009 L-arabinopyranose Sucrose D-Glucose D-Mannose Raffinose Stachyose D-(-)-Ribose L-Aspartic acid
209 3.905 0.009 L-arabinopyranose Sucrose D-Glucose D-Mannose Raffinose Stachyose D-(-)-Ribose L-Aspartic acid
210 4.013 0.004 L-arabinopyranose L-asparagine D-(-)-Ribose
211 5.248 -0.002 L-arabinopyranose maltose D-Glucose
212 5.248 0.003 L-arabinopyranose maltose D-Glucose
213 1.3329 0.0057 L-Lactic acid (sodium salt) L-Threonine
214 1.3328 -0.0058 L-Lactic acid (sodium salt) L-Threonine
215 4.117 -0.006 L-Lactic acid (sodium salt) D-(-)-Ribose
216 4.1173 0.0058 L-Lactic acid (sodium salt) D-(-)-Ribose