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

comparison nmr_annotation2d/test-data/annotationJres.tabular @ 0:8035235e46c7 draft

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author marie-tremblay-metatoul
date Mon, 23 Dec 2019 09:26:20 -0500
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-1:000000000000 0:8035235e46c7
1 ppm1 ppm2 Metabolite score
2 2.452 0 4_hydroxyphenylpropionic_acid 0.5
3 2.452 -0.013 4_hydroxyphenylpropionic_acid 0.5
4 2.452 0.013 4_hydroxyphenylpropionic_acid 0.5
5 2.818 -0.013 4_hydroxyphenylpropionic_acid 0.5
6 2.818 0.013 4_hydroxyphenylpropionic_acid 0.5
7 1.487 0.006 alanine 1
8 1.487 -0.006 alanine 1
9 3.791 -0.006 alanine 1
10 3.791 -0.018 alanine 1
11 3.791 0.006 alanine 1
12 3.791 0.018 alanine 1
13 3.517 0.002 arabinose 0.348837209302326
14 3.655 -0.013 arabinose 0.348837209302326
15 3.655 0.013 arabinose 0.348837209302326
16 3.671 -0.005 arabinose 0.348837209302326
17 3.824 -0.011 arabinose 0.348837209302326
18 3.824 0.005 arabinose 0.348837209302326
19 3.824 -0.005 arabinose 0.348837209302326
20 3.824 0.011 arabinose 0.348837209302326
21 3.905 -0.012 arabinose 0.348837209302326
22 3.905 -0.009 arabinose 0.348837209302326
23 3.905 0.009 arabinose 0.348837209302326
24 3.905 0.009 arabinose 0.348837209302326
25 3.905 -0.012 arabinose 0.348837209302326
26 3.905 -0.009 arabinose 0.348837209302326
27 4.013 0.004 arabinose 0.348837209302326
28 5.248 -0.002 arabinose 0.348837209302326
29 5.248 0.003 arabinose 0.348837209302326
30 2.881 -0.008 asparagine 1
31 2.881 0.02 asparagine 1
32 2.881 0.008 asparagine 1
33 2.881 -0.02 asparagine 1
34 2.961 0.01 asparagine 1
35 2.961 -0.018 asparagine 1
36 2.961 -0.011 asparagine 1
37 2.961 0.018 asparagine 1
38 4.014 -0.01 asparagine 1
39 4.014 0.01 asparagine 1
40 4.014 -0.002 asparagine 1
41 4.014 0.002 asparagine 1
42 2.694 0.007 Aspartic_acid 1
43 2.694 0.022 Aspartic_acid 1
44 2.694 -0.008 Aspartic_acid 1
45 2.817 -0.011 Aspartic_acid 1
46 2.817 0.011 Aspartic_acid 1
47 2.817 0.018 Aspartic_acid 1
48 2.817 -0.018 Aspartic_acid 1
49 3.906 -0.01 Aspartic_acid 1
50 3.906 0.01 Aspartic_acid 1
51 3.906 -0.004 Aspartic_acid 1
52 3.906 0.004 Aspartic_acid 1
53 3.906 0.01 Aspartic_acid 1
54 3.906 -0.01 Aspartic_acid 1
55 3.273 0 betaine 1
56 3.908 0 betaine 1
57 0.898 -0.012 Butyric acid 0.916666666666667
58 0.902 0 Butyric acid 0.916666666666667
59 0.907 0.013 Butyric acid 0.916666666666667
60 1.565 0.007 Butyric acid 0.916666666666667
61 1.57 0.019 Butyric acid 0.916666666666667
62 1.565 -0.03 Butyric acid 0.916666666666667
63 1.565 -0.006 Butyric acid 0.916666666666667
64 1.57 -0.018 Butyric acid 0.916666666666667
65 2.165 0 Butyric acid 0.916666666666667
66 2.17 0.013 Butyric acid 0.916666666666667
67 2.17 -0.012 Butyric acid 0.916666666666667
68 1.726 0.025 Cadaverine 0.615384615384615
69 1.73 -0.026 Cadaverine 0.615384615384615
70 1.729 0 Cadaverine 0.615384615384615
71 1.729 0.013 Cadaverine 0.615384615384615
72 1.731 -0.013 Cadaverine 0.615384615384615
73 3.022 0.012 Cadaverine 0.615384615384615
74 3.022 -0.012 Cadaverine 0.615384615384615
75 3.024 0 Cadaverine 0.615384615384615
76 2.426 -0.018 carnitine 0.611111111111111
77 2.426 0.007 carnitine 0.611111111111111
78 2.426 0.018 carnitine 0.611111111111111
79 2.446 0.013 carnitine 0.611111111111111
80 2.446 -0.013 carnitine 0.611111111111111
81 2.445 0.027 carnitine 0.611111111111111
82 2.445 0 carnitine 0.611111111111111
83 2.445 -0.027 carnitine 0.611111111111111
84 2.445 0 carnitine 0.611111111111111
85 2.446 -0.038 carnitine 0.611111111111111
86 2.445 -0.027 carnitine 0.611111111111111
87 2.445 0.027 carnitine 0.611111111111111
88 2.446 0.038 carnitine 0.611111111111111
89 2.446 -0.013 carnitine 0.611111111111111
90 2.446 0.013 carnitine 0.611111111111111
91 2.465 -0.007 carnitine 0.611111111111111
92 2.465 0.007 carnitine 0.611111111111111
93 2.465 0.019 carnitine 0.611111111111111
94 2.465 0.019 carnitine 0.611111111111111
95 2.465 -0.007 carnitine 0.611111111111111
96 2.465 -0.019 carnitine 0.611111111111111
97 2.465 0.007 carnitine 0.611111111111111
98 3.234 0 carnitine 0.611111111111111
99 3.422 0.015 carnitine 0.611111111111111
100 3.422 -0.015 carnitine 0.611111111111111
101 3.434 0 carnitine 0.611111111111111
102 3.422 -0.009 carnitine 0.611111111111111
103 3.438 -0.008 carnitine 0.611111111111111
104 3.438 0.008 carnitine 0.611111111111111
105 3.209 -0.001 CholineChloride 0.714285714285714
106 3.529 0.008 CholineChloride 0.714285714285714
107 3.529 -0.008 CholineChloride 0.714285714285714
108 4.069 0 CholineChloride 0.714285714285714
109 4.069 0.009 CholineChloride 0.714285714285714
110 3.937 0 creatine 0.5
111 2.454 -0.013 Desaminotyrosine 0.4
112 2.454 0.013 Desaminotyrosine 0.4
113 2.822 -0.013 Desaminotyrosine 0.4
114 2.822 0.012 Desaminotyrosine 0.4
115 2.729 0 Dimethylamine 1
116 3.741 0 Dimethylglycine 0.333333333333333
117 6.519 0 Fumaric acid 1
118 3.5 -0.002 galactose 0.473684210526316
119 3.498 0.015 galactose 0.473684210526316
120 3.658 -0.011 galactose 0.473684210526316
121 3.658 -0.005 galactose 0.473684210526316
122 3.658 0.005 galactose 0.473684210526316
123 3.658 0.011 galactose 0.473684210526316
124 3.723 -0.016 galactose 0.473684210526316
125 3.723 0.016 galactose 0.473684210526316
126 3.723 0.016 galactose 0.473684210526316
127 3.723 -0.004 galactose 0.473684210526316
128 3.723 -0.016 galactose 0.473684210526316
129 3.723 0.004 galactose 0.473684210526316
130 3.736 0 galactose 0.473684210526316
131 3.76 -0.002 galactose 0.473684210526316
132 3.762 0.008 galactose 0.473684210526316
133 3.763 -0.009 galactose 0.473684210526316
134 3.812 -0.012 galactose 0.473684210526316
135 3.812 0.005 galactose 0.473684210526316
136 3.812 -0.006 galactose 0.473684210526316
137 3.812 0.012 galactose 0.473684210526316
138 3.863 -0.012 galactose 0.473684210526316
139 3.863 -0.006 galactose 0.473684210526316
140 3.863 0.006 galactose 0.473684210526316
141 3.863 0.012 galactose 0.473684210526316
142 4.595 -0.007 galactose 0.473684210526316
143 4.595 0.007 galactose 0.473684210526316
144 5.274 -0.004 galactose 0.473684210526316
145 5.274 0.004 galactose 0.473684210526316
146 3.256 -0.014 glucose 0.8125
147 3.255 0 glucose 0.8125
148 3.422 0.016 glucose 0.8125
149 3.411 0.016 glucose 0.8125
150 3.422 -0.016 glucose 0.8125
151 3.411 -0.016 glucose 0.8125
152 3.422 0 glucose 0.8125
153 3.475 0 glucose 0.8125
154 3.475 -0.011 glucose 0.8125
155 3.475 -0.005 glucose 0.8125
156 3.475 0.005 glucose 0.8125
157 3.475 0.011 glucose 0.8125
158 3.475 0.015 glucose 0.8125
159 3.502 -0.015 glucose 0.8125
160 3.502 0 glucose 0.8125
161 3.502 0.015 glucose 0.8125
162 3.545 0.011 glucose 0.8125
163 3.545 -0.005 glucose 0.8125
164 3.545 0.005 glucose 0.8125
165 3.545 -0.012 glucose 0.8125
166 3.731 -0.015 glucose 0.8125
167 3.721 -0.016 glucose 0.8125
168 3.732 0.015 glucose 0.8125
169 3.721 0.016 glucose 0.8125
170 3.732 0.015 glucose 0.8125
171 3.732 -0.006 glucose 0.8125
172 3.731 -0.015 glucose 0.8125
173 3.732 0.005 glucose 0.8125
174 3.843 0.009 glucose 0.8125
175 3.839 0.011 glucose 0.8125
176 3.844 -0.01 glucose 0.8125
177 3.839 -0.011 glucose 0.8125
178 3.901 -0.012 glucose 0.8125
179 3.901 -0.009 glucose 0.8125
180 3.901 0.008 glucose 0.8125
181 3.902 0.012 glucose 0.8125
182 3.901 -0.012 glucose 0.8125
183 3.901 -0.009 glucose 0.8125
184 4.655 0.007 glucose 0.8125
185 4.655 -0.006 glucose 0.8125
186 5.243 -0.003 glucose 0.8125
187 5.243 0.003 glucose 0.8125
188 3.656 -0.013 glycerol 0.666666666666667
189 3.656 -0.006 glycerol 0.666666666666667
190 3.656 0.006 glycerol 0.666666666666667
191 3.791 -0.011 glycerol 0.666666666666667
192 3.791 0 glycerol 0.666666666666667
193 3.791 0.01 glycerol 0.666666666666667
194 3.791 -0.007 glycerol 0.666666666666667
195 3.791 -0.018 glycerol 0.666666666666667
196 3.791 0.007 glycerol 0.666666666666667
197 3.791 0.018 glycerol 0.666666666666667
198 3.568 0 glycine 1
199 3.969 0 hippuric_acid 1
200 7.555 0.013 hippuric_acid 1
201 7.555 0 hippuric_acid 1
202 7.555 -0.013 hippuric_acid 1
203 7.642 0 hippuric_acid 1
204 7.642 -0.013 hippuric_acid 1
205 7.642 0.012 hippuric_acid 1
206 7.836 -0.007 hippuric_acid 1
207 7.836 0.007 hippuric_acid 1
208 4.015 -0.011 Histidine 0.428571428571429
209 4.015 0.01 Histidine 0.428571428571429
210 4.015 -0.002 Histidine 0.428571428571429
211 4.015 0.002 Histidine 0.428571428571429
212 7.156 0 Histidine 0.428571428571429
213 8.043 0 Histidine 0.428571428571429
214 7.21 0.013 indoxylsulfate 0.545454545454545
215 7.21 -0.013 indoxylsulfate 0.545454545454545
216 7.21 0 indoxylsulfate 0.545454545454545
217 7.283 -0.013 indoxylsulfate 0.545454545454545
218 7.283 0.013 indoxylsulfate 0.545454545454545
219 7.283 0 indoxylsulfate 0.545454545454545
220 0.946 -0.012 Isoleucine 0.379310344827586
221 0.948 0.012 Isoleucine 0.379310344827586
222 0.949 0 Isoleucine 0.379310344827586
223 1.017 0.007 Isoleucine 0.379310344827586
224 1.017 -0.006 Isoleucine 0.379310344827586
225 1.269 0.025 Isoleucine 0.379310344827586
226 1.269 -0.024 Isoleucine 0.379310344827586
227 1.269 -0.011 Isoleucine 0.379310344827586
228 1.269 0.011 Isoleucine 0.379310344827586
229 3.687 -0.004 Isoleucine 0.379310344827586
230 3.683 0.003 Isoleucine 0.379310344827586
231 1.333 0.006 Lactic acid 1
232 1.333 -0.006 Lactic acid 1
233 1.333 0.006 Lactic acid 1
234 4.117 -0.017 Lactic acid 1
235 4.118 0.017 Lactic acid 1
236 4.117 -0.006 Lactic acid 1
237 4.117 0.006 Lactic acid 1
238 3.741 -0.005 mannose 0.3125
239 3.741 -0.015 mannose 0.3125
240 3.741 0.005 mannose 0.3125
241 3.823 0.004 mannose 0.3125
242 3.823 -0.004 mannose 0.3125
243 3.856 -0.011 mannose 0.3125
244 3.856 -0.005 mannose 0.3125
245 3.856 0.005 mannose 0.3125
246 3.856 0.011 mannose 0.3125
247 3.91 -0.012 mannose 0.3125
248 3.91 0.009 mannose 0.3125
249 3.91 0.009 mannose 0.3125
250 3.91 0.012 mannose 0.3125
251 3.91 -0.012 mannose 0.3125
252 3.943 0 mannose 0.3125
253 3.956 0 mannose 0.3125
254 3.544 0.011 myo_inositol 0.384615384615385
255 3.544 -0.006 myo_inositol 0.384615384615385
256 3.544 0.006 myo_inositol 0.384615384615385
257 3.544 -0.011 myo_inositol 0.384615384615385
258 4.073 0 myo_inositol 0.384615384615385
259 2.012 -0.021 Proline 0.409090909090909
260 2.011 -0.01 Proline 0.409090909090909
261 2.012 0.01 Proline 0.409090909090909
262 2.012 0.021 Proline 0.409090909090909
263 2.011 0 Proline 0.409090909090909
264 2.356 -0.004 Proline 0.409090909090909
265 2.356 -0.017 Proline 0.409090909090909
266 2.356 0.004 Proline 0.409090909090909
267 2.356 0.018 Proline 0.409090909090909
268 3.347 -0.009 Proline 0.409090909090909
269 3.347 0.01 Proline 0.409090909090909
270 3.423 0.001 Proline 0.409090909090909
271 3.423 -0.009 Proline 0.409090909090909
272 3.423 0.01 Proline 0.409090909090909
273 4.141 0.013 Proline 0.409090909090909
274 4.141 -0.013 Proline 0.409090909090909
275 4.14 -0.002 Proline 0.409090909090909
276 4.142 0.002 Proline 0.409090909090909
277 3.275 0 taurine 0.333333333333333
278 3.43 0 taurine 0.333333333333333
279 1.34 0.005 threonine 1
280 1.339 -0.006 threonine 1
281 1.34 0.005 threonine 1
282 3.603 0.004 threonine 1
283 3.604 -0.005 threonine 1
284 4.26 -0.01 threonine 1
285 4.258 -0.02 threonine 1
286 4.26 0.01 threonine 1
287 4.259 0 threonine 1
288 4.259 0.021 threonine 1
289 4.063 -0.002 tryptophan 0.521739130434783
290 7.204 0.012 tryptophan 0.521739130434783
291 7.204 -0.012 tryptophan 0.521739130434783
292 7.204 0 tryptophan 0.521739130434783
293 7.288 -0.012 tryptophan 0.521739130434783
294 7.288 0.013 tryptophan 0.521739130434783
295 7.288 0 tryptophan 0.521739130434783
296 7.334 0 tryptophan 0.521739130434783
297 7.548 -0.006 tryptophan 0.521739130434783
298 7.549 0.007 tryptophan 0.521739130434783
299 7.738 -0.006 tryptophan 0.521739130434783
300 7.738 0.006 tryptophan 0.521739130434783
301 7.552 -0.006 Uracil 0.5
302 7.552 0.007 Uracil 0.5
303 0.998 -0.006 valine 0.75
304 0.996 0.006 valine 0.75
305 1.047 -0.006 valine 0.75
306 1.047 0.006 valine 0.75
307 2.279 -0.004 valine 0.75
308 2.28 0.003 valine 0.75
309 2.28 0.016 valine 0.75
310 2.281 -0.016 valine 0.75
311 2.28 -0.008 valine 0.75
312 2.28 0.008 valine 0.75
313 3.62 -0.004 valine 0.75
314 3.62 0.004 valine 0.75