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

comparison test-data/2DNMRAnnotation_annotationJRES.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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comparison
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2:dff7bde22102 3:546c7ccd2ed4
1 ppm1 ppm2 Metabolite score
2 1.3404 0.0051 L-Threonine 1
3 1.3395 -0.006 L-Threonine 1
4 1.3404 0.0051 L-Threonine 1
5 3.6026 0.0039 L-Threonine 1
6 3.6044 -0.0048 L-Threonine 1
7 4.2598 -0.0105 L-Threonine 1
8 4.2584 -0.02 L-Threonine 1
9 4.2603 0.0099 L-Threonine 1
10 4.2587 0.0005 L-Threonine 1
11 4.2591 0.021 L-Threonine 1
12 4.0661 0.0003 Creatinine 0.5
13 2.452 0 Phloretic acid 0.5
14 2.452 -0.013 Phloretic acid 0.5
15 2.452 0.013 Phloretic acid 0.5
16 2.818 -0.013 Phloretic acid 0.5
17 2.818 0.013 Phloretic acid 0.5
18 7.5517 -0.0063 Uracil 0.5
19 7.5517 0.0066 Uracil 0.5
20 3.568 0 Glycine 1
21 3.275 0 taurine 0.33
22 3.43 0 taurine 0.33
23 0.9979 -0.006 L-valine 0.75
24 0.9965 0.0062 L-valine 0.75
25 1.0473 -0.0062 L-valine 0.75
26 1.0473 0.006 L-valine 0.75
27 2.2785 -0.0035 L-valine 0.75
28 2.2799 0.0027 L-valine 0.75
29 2.2799 0.0155 L-valine 0.75
30 2.2813 -0.0157 L-valine 0.75
31 2.2799 -0.008 L-valine 0.75
32 2.2799 0.0078 L-valine 0.75
33 3.6196 -0.0035 L-valine 0.75
34 3.6196 0.0041 L-valine 0.75
35 3.937 0 Creatine 0.5
36 3.656 -0.013 Glycerol 0.67
37 3.656 -0.006 Glycerol 0.67
38 3.656 0.006 Glycerol 0.67
39 3.791 -0.011 Glycerol 0.67
40 3.791 0 Glycerol 0.67
41 3.791 0.01 Glycerol 0.67
42 3.791 -0.007 Glycerol 0.67
43 3.791 -0.018 Glycerol 0.67
44 3.791 0.007 Glycerol 0.67
45 3.791 0.018 Glycerol 0.67
46 1.4868 0.006 L-alanine 1
47 1.4868 -0.006 L-alanine 1
48 3.7908 -0.0062 L-alanine 1
49 3.7906 -0.0182 L-alanine 1
50 3.7908 0.006 L-alanine 1
51 3.791 0.0184 L-alanine 1
52 3.2556 -0.0143 D-Glucose 0.81
53 3.2554 0.0002 D-Glucose 0.81
54 3.4216 0.0159 D-Glucose 0.81
55 3.4111 0.0157 D-Glucose 0.81
56 3.4218 -0.016 D-Glucose 0.81
57 3.4109 -0.0158 D-Glucose 0.81
58 3.4215 -0.0002 D-Glucose 0.81
59 3.4748 -0.0002 D-Glucose 0.81
60 3.4751 -0.0111 D-Glucose 0.81
61 3.4751 -0.0054 D-Glucose 0.81
62 3.4751 0.0054 D-Glucose 0.81
63 3.475 0.011 D-Glucose 0.81
64 3.4751 0.0146 D-Glucose 0.81
65 3.5015 -0.0153 D-Glucose 0.81
66 3.5017 -0.0001 D-Glucose 0.81
67 3.502 0.0153 D-Glucose 0.81
68 3.5453 0.0112 D-Glucose 0.81
69 3.5453 -0.0051 D-Glucose 0.81
70 3.5452 0.0048 D-Glucose 0.81
71 3.5453 -0.0115 D-Glucose 0.81
72 3.7312 -0.015 D-Glucose 0.81
73 3.7209 -0.0157 D-Glucose 0.81
74 3.7315 0.0149 D-Glucose 0.81
75 3.7209 0.0158 D-Glucose 0.81
76 3.7315 0.0149 D-Glucose 0.81
77 3.7315 -0.0057 D-Glucose 0.81
78 3.7312 -0.015 D-Glucose 0.81
79 3.7315 0.0053 D-Glucose 0.81
80 3.8434 0.0093 D-Glucose 0.81
81 3.839 0.0108 D-Glucose 0.81
82 3.844 -0.0097 D-Glucose 0.81
83 3.8393 -0.0111 D-Glucose 0.81
84 3.901 -0.0088 D-Glucose 0.81
85 3.901 0.0083 D-Glucose 0.81
86 3.901 0.0083 D-Glucose 0.81
87 3.9017 0.0121 D-Glucose 0.81
88 3.9007 -0.0124 D-Glucose 0.81
89 3.901 -0.0088 D-Glucose 0.81
90 4.6554 0.0067 D-Glucose 0.81
91 4.6553 -0.0065 D-Glucose 0.81
92 5.2433 -0.0032 D-Glucose 0.81
93 5.2433 0.0033 D-Glucose 0.81
94 2.426 -0.018 carnitine 0.61
95 2.426 0.007 carnitine 0.61
96 2.426 0.018 carnitine 0.61
97 2.446 0.013 carnitine 0.61
98 2.446 -0.013 carnitine 0.61
99 2.445 0.027 carnitine 0.61
100 2.445 0 carnitine 0.61
101 2.445 -0.027 carnitine 0.61
102 2.445 0 carnitine 0.61
103 2.446 -0.038 carnitine 0.61
104 2.445 -0.027 carnitine 0.61
105 2.445 0.027 carnitine 0.61
106 2.446 0.038 carnitine 0.61
107 2.446 -0.013 carnitine 0.61
108 2.446 0.013 carnitine 0.61
109 2.465 -0.007 carnitine 0.61
110 2.465 0.007 carnitine 0.61
111 2.465 0.019 carnitine 0.61
112 2.465 0.019 carnitine 0.61
113 2.465 -0.007 carnitine 0.61
114 2.465 -0.019 carnitine 0.61
115 2.465 0.007 carnitine 0.61
116 3.234 0 carnitine 0.61
117 3.422 0.015 carnitine 0.61
118 3.422 -0.015 carnitine 0.61
119 3.434 0 carnitine 0.61
120 3.422 -0.009 carnitine 0.61
121 3.438 -0.008 carnitine 0.61
122 3.438 0.008 carnitine 0.61
123 3.2556 -0.0143 D-Glucose 0.81
124 3.2554 0.0002 D-Glucose 0.81
125 3.4216 0.0159 D-Glucose 0.81
126 3.4111 0.0157 D-Glucose 0.81
127 3.4218 -0.016 D-Glucose 0.81
128 3.4109 -0.0158 D-Glucose 0.81
129 3.4215 -0.0002 D-Glucose 0.81
130 3.4748 -0.0002 D-Glucose 0.81
131 3.4751 -0.0111 D-Glucose 0.81
132 3.4751 -0.0054 D-Glucose 0.81
133 3.4751 0.0054 D-Glucose 0.81
134 3.475 0.011 D-Glucose 0.81
135 3.4751 0.0146 D-Glucose 0.81
136 3.5015 -0.0153 D-Glucose 0.81
137 3.5017 -0.0001 D-Glucose 0.81
138 3.502 0.0153 D-Glucose 0.81
139 3.5453 0.0112 D-Glucose 0.81
140 3.5453 -0.0051 D-Glucose 0.81
141 3.5452 0.0048 D-Glucose 0.81
142 3.5453 -0.0115 D-Glucose 0.81
143 3.7312 -0.015 D-Glucose 0.81
144 3.7209 -0.0157 D-Glucose 0.81
145 3.7315 0.0149 D-Glucose 0.81
146 3.7209 0.0158 D-Glucose 0.81
147 3.7315 0.0149 D-Glucose 0.81
148 3.7315 -0.0057 D-Glucose 0.81
149 3.7312 -0.015 D-Glucose 0.81
150 3.7315 0.0053 D-Glucose 0.81
151 3.8434 0.0093 D-Glucose 0.81
152 3.839 0.0108 D-Glucose 0.81
153 3.844 -0.0097 D-Glucose 0.81
154 3.8393 -0.0111 D-Glucose 0.81
155 3.901 -0.0088 D-Glucose 0.81
156 3.901 0.0083 D-Glucose 0.81
157 3.901 0.0083 D-Glucose 0.81
158 3.9017 0.0121 D-Glucose 0.81
159 3.9007 -0.0124 D-Glucose 0.81
160 3.901 -0.0088 D-Glucose 0.81
161 4.6554 0.0067 D-Glucose 0.81
162 4.6553 -0.0065 D-Glucose 0.81
163 5.2433 -0.0032 D-Glucose 0.81
164 5.2433 0.0033 D-Glucose 0.81
165 3.741 -0.005 D-Mannose 0.31
166 3.741 -0.015 D-Mannose 0.31
167 3.741 0.005 D-Mannose 0.31
168 3.823 0.004 D-Mannose 0.31
169 3.823 -0.004 D-Mannose 0.31
170 3.856 -0.011 D-Mannose 0.31
171 3.856 -0.005 D-Mannose 0.31
172 3.856 0.005 D-Mannose 0.31
173 3.856 0.011 D-Mannose 0.31
174 3.91 -0.012 D-Mannose 0.31
175 3.91 0.009 D-Mannose 0.31
176 3.91 0.009 D-Mannose 0.31
177 3.91 0.012 D-Mannose 0.31
178 3.91 -0.012 D-Mannose 0.31
179 3.943 0 D-Mannose 0.31
180 3.956 0 D-Mannose 0.31
181 0.9461 -0.0116 Isoleucine 0.38
182 0.9475 0.0121 Isoleucine 0.38
183 0.9488 0 Isoleucine 0.38
184 1.0168 0.0067 Isoleucine 0.38
185 1.0168 -0.0059 Isoleucine 0.38
186 1.2688 0.0249 Isoleucine 0.38
187 1.2689 -0.0241 Isoleucine 0.38
188 1.2689 -0.011 Isoleucine 0.38
189 1.2689 0.0114 Isoleucine 0.38
190 3.6866 -0.004 Isoleucine 0.38
191 3.6831 0.0034 Isoleucine 0.38
192 0.8977 -0.0121 Butyric acid 0.92
193 0.9022 0 Butyric acid 0.92
194 0.9067 0.0126 Butyric acid 0.92
195 1.5653 0.0066 Butyric acid 0.92
196 1.5698 0.0189 Butyric acid 0.92
197 1.5653 -0.0299 Butyric acid 0.92
198 1.5653 -0.0059 Butyric acid 0.92
199 1.5698 -0.0184 Butyric acid 0.92
200 2.1652 0.0003 Butyric acid 0.92
201 2.1697 0.0128 Butyric acid 0.92
202 2.1697 -0.0119 Butyric acid 0.92
203 1.7263 0.0253 Cadaverine 0.62
204 1.7299 -0.0259 Cadaverine 0.62
205 1.7287 -0.0002 Cadaverine 0.62
206 1.7287 0.0131 Cadaverine 0.62
207 1.7312 -0.0131 Cadaverine 0.62
208 3.0216 0.0117 Cadaverine 0.62
209 3.0216 -0.0123 Cadaverine 0.62
210 3.0244 -0.0003 Cadaverine 0.62
211 6.5188 0.0001 Fumaric acid 1
212 2.1458 -0.0143 L-glutamine 0.58
213 2.1457 -0.0223 L-glutamine 0.58
214 2.1462 0.0223 L-glutamine 0.58
215 2.1468 0.0145 L-glutamine 0.58
216 2.4383 0.0139 L-glutamine 0.58
217 2.4393 -0.0127 L-glutamine 0.58
218 2.4387 0.0262 L-glutamine 0.58
219 2.439 0.0008 L-glutamine 0.58
220 2.4383 -0.0254 L-glutamine 0.58
221 2.439 0.0008 L-glutamine 0.58
222 2.4387 0.0262 L-glutamine 0.58
223 2.4393 -0.0127 L-glutamine 0.58
224 2.4383 0.0139 L-glutamine 0.58
225 2.459 -0.0056 L-glutamine 0.58
226 2.4587 0.0067 L-glutamine 0.58
227 2.4587 0.0214 L-glutamine 0.58
228 2.4597 -0.0199 L-glutamine 0.58
229 2.459 -0.0056 L-glutamine 0.58
230 2.4597 -0.0199 L-glutamine 0.58
231 2.4587 0.0067 L-glutamine 0.58
232 2.4787 0.0131 L-glutamine 0.58
233 2.4797 -0.0258 L-glutamine 0.58
234 2.4787 -0.0131 L-glutamine 0.58
235 2.4794 0 L-glutamine 0.58
236 2.4794 0.0262 L-glutamine 0.58
237 3.7826 -0.0099 L-glutamine 0.58
238 3.7826 0.0002 L-glutamine 0.58
239 3.7825 0.0106 L-glutamine 0.58
240 2.0117 -0.0211 L-Proline 0.41
241 2.0113 -0.0096 L-Proline 0.41
242 2.0113 -0.0001 L-Proline 0.41
243 2.0117 0.0095 L-Proline 0.41
244 2.0117 0.0211 L-Proline 0.41
245 2.3564 -0.0036 L-Proline 0.41
246 2.3564 -0.017 L-Proline 0.41
247 2.3561 0.004 L-Proline 0.41
248 2.3564 0.018 L-Proline 0.41
249 3.3471 -0.0092 L-Proline 0.41
250 3.3474 0.0102 L-Proline 0.41
251 3.4233 0.0007 L-Proline 0.41
252 3.423 -0.0094 L-Proline 0.41
253 3.423 0.0101 L-Proline 0.41
254 4.1413 0.0126 L-Proline 0.41
255 4.1413 -0.0126 L-Proline 0.41
256 4.1403 -0.0023 L-Proline 0.41
257 4.142 0.0015 L-Proline 0.41
258 4.0154 -0.0107 L-Histidine 0.43
259 4.0154 0.0105 L-Histidine 0.43
260 4.0154 -0.0019 L-Histidine 0.43
261 4.015 0.0018 L-Histidine 0.43
262 7.1559 -0.0001 L-Histidine 0.43
263 8.0429 -0.0001 L-Histidine 0.43
264 3.5 -0.002 D-Galactose 0.47
265 3.498 0.015 D-Galactose 0.47
266 3.658 -0.011 D-Galactose 0.47
267 3.658 -0.005 D-Galactose 0.47
268 3.658 0.005 D-Galactose 0.47
269 3.658 0.011 D-Galactose 0.47
270 3.723 -0.016 D-Galactose 0.47
271 3.723 0.016 D-Galactose 0.47
272 3.723 0.016 D-Galactose 0.47
273 3.723 -0.004 D-Galactose 0.47
274 3.723 -0.016 D-Galactose 0.47
275 3.723 0.004 D-Galactose 0.47
276 3.736 0 D-Galactose 0.47
277 3.76 -0.002 D-Galactose 0.47
278 3.762 0.008 D-Galactose 0.47
279 3.763 -0.009 D-Galactose 0.47
280 3.812 -0.012 D-Galactose 0.47
281 3.812 0.005 D-Galactose 0.47
282 3.812 -0.006 D-Galactose 0.47
283 3.812 0.012 D-Galactose 0.47
284 3.863 -0.012 D-Galactose 0.47
285 3.863 -0.006 D-Galactose 0.47
286 3.863 0.006 D-Galactose 0.47
287 3.863 0.012 D-Galactose 0.47
288 4.595 -0.007 D-Galactose 0.47
289 4.595 0.007 D-Galactose 0.47
290 5.274 -0.004 D-Galactose 0.47
291 5.274 0.004 D-Galactose 0.47
292 2.8806 -0.0081 L-asparagine 1
293 2.8806 0.0202 L-asparagine 1
294 2.8806 0.0079 L-asparagine 1
295 2.8805 -0.0205 L-asparagine 1
296 2.9607 0.0105 L-asparagine 1
297 2.9607 -0.018 L-asparagine 1
298 2.9607 -0.011 L-asparagine 1
299 2.9608 0.0175 L-asparagine 1
300 4.0139 -0.0098 L-asparagine 1
301 4.0139 0.0097 L-asparagine 1
302 4.0139 -0.0025 L-asparagine 1
303 4.0139 0.0024 L-asparagine 1
304 4.0631 -0.002 L-Tryptophan 0.52
305 7.204 0.0122 L-Tryptophan 0.52
306 7.2039 -0.0125 L-Tryptophan 0.52
307 7.204 -0.0002 L-Tryptophan 0.52
308 7.2882 -0.0125 L-Tryptophan 0.52
309 7.2885 0.0127 L-Tryptophan 0.52
310 7.2884 -0.0002 L-Tryptophan 0.52
311 7.3338 0 L-Tryptophan 0.52
312 7.548 -0.0065 L-Tryptophan 0.52
313 7.5489 0.0066 L-Tryptophan 0.52
314 7.7378 -0.0064 L-Tryptophan 0.52
315 7.7378 0.0064 L-Tryptophan 0.52
316 3.544 0.011 Myo-Inositol 0.38
317 3.544 -0.006 Myo-Inositol 0.38
318 3.544 0.006 Myo-Inositol 0.38
319 3.544 -0.011 Myo-Inositol 0.38
320 4.073 0 Myo-Inositol 0.38
321 2.694 0.0072 L-Aspartic acid 1
322 2.694 0.0219 L-Aspartic acid 1
323 2.694 -0.0075 L-Aspartic acid 1
324 2.817 -0.0114 L-Aspartic acid 1
325 2.817 0.0112 L-Aspartic acid 1
326 2.817 0.0177 L-Aspartic acid 1
327 2.817 -0.0178 L-Aspartic acid 1
328 3.906 -0.0101 L-Aspartic acid 1
329 3.906 0.0103 L-Aspartic acid 1
330 3.906 -0.0039 L-Aspartic acid 1
331 3.906 0.0039 L-Aspartic acid 1
332 3.906 0.0103 L-Aspartic acid 1
333 3.906 -0.0101 L-Aspartic acid 1
334 2.7286 -0.0002 Dimethylamine 1
335 3.969 0 Hippuric acid 1
336 7.555 0.013 Hippuric acid 1
337 7.555 0 Hippuric acid 1
338 7.555 -0.013 Hippuric acid 1
339 7.642 0 Hippuric acid 1
340 7.642 -0.013 Hippuric acid 1
341 7.642 0.012 Hippuric acid 1
342 7.836 -0.007 Hippuric acid 1
343 7.836 0.007 Hippuric acid 1
344 7.21 0.013 indoxyl sulfate 0.55
345 7.21 -0.013 indoxyl sulfate 0.55
346 7.21 0 indoxyl sulfate 0.55
347 7.283 -0.013 indoxyl sulfate 0.55
348 7.283 0.013 indoxyl sulfate 0.55
349 7.283 0 indoxyl sulfate 0.55
350 3.2091 -0.0007 Choline chloride 0.71
351 3.5291 0.0082 Choline chloride 0.71
352 3.5291 -0.008 Choline chloride 0.71
353 4.0693 0.0002 Choline chloride 0.71
354 4.0693 0.0088 Choline chloride 0.71
355 3.2729 0.0002 glycine betaine 1
356 3.908 0.0001 glycine betaine 1
357 3.7408 0.0005 N,N-Dimethylglycine 0.33
358 3.517 0.002 L-arabinopyranose 0.35
359 3.655 -0.013 L-arabinopyranose 0.35
360 3.655 0.013 L-arabinopyranose 0.35
361 3.671 -0.005 L-arabinopyranose 0.35
362 3.824 -0.011 L-arabinopyranose 0.35
363 3.824 0.005 L-arabinopyranose 0.35
364 3.824 -0.005 L-arabinopyranose 0.35
365 3.824 0.011 L-arabinopyranose 0.35
366 3.905 -0.012 L-arabinopyranose 0.35
367 3.905 -0.009 L-arabinopyranose 0.35
368 3.905 0.009 L-arabinopyranose 0.35
369 3.905 0.009 L-arabinopyranose 0.35
370 3.905 -0.012 L-arabinopyranose 0.35
371 3.905 -0.009 L-arabinopyranose 0.35
372 4.013 0.004 L-arabinopyranose 0.35
373 5.248 -0.002 L-arabinopyranose 0.35
374 5.248 0.003 L-arabinopyranose 0.35
375 1.3329 0.0057 L-Lactic acid (sodium salt) 1
376 1.3328 -0.0058 L-Lactic acid (sodium salt) 1
377 1.3329 0.0057 L-Lactic acid (sodium salt) 1
378 4.1172 -0.0171 L-Lactic acid (sodium salt) 1
379 4.1176 0.017 L-Lactic acid (sodium salt) 1
380 4.117 -0.006 L-Lactic acid (sodium salt) 1
381 4.1173 0.0058 L-Lactic acid (sodium salt) 1