Mercurial > repos > recetox > matchms_formatter

comparison test-data/split/chunk-size/chunk_0.msp @ 32:604131c54f97 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 13:01:12 +0000
parents 34439ffa6a60
children
comparison
equal deleted inserted replaced
31:a5a5b147da70 32:604131c54f97
20 IONIZATION_MODE: positive 20 IONIZATION_MODE: positive
21 LAST_AUTO-CURATION: 1495210335755 21 LAST_AUTO-CURATION: 1495210335755
22 MOLECULAR_FORMULA: C16H9NO2 22 MOLECULAR_FORMULA: C16H9NO2
23 TOTAL_EXACT_MASS: 247.063328528 23 TOTAL_EXACT_MASS: 247.063328528
24 NUM PEAKS: 75 24 NUM PEAKS: 75
25 51.0 2.66 25 51.0 2.66
26 55.0 8.0 26 55.0 8.0
27 57.0 7.33 27 57.0 7.33
28 58.0 1.33 28 58.0 1.33
29 59.0 1.33 29 59.0 1.33
30 60.0 14.0 30 60.0 14.0
31 61.0 1.33 31 61.0 1.33
32 62.0 3.33 32 62.0 3.33
33 63.0 3.33 33 63.0 3.33
34 66.0 1.33 34 66.0 1.33
35 68.0 8.66 35 68.0 8.66
36 70.0 2.0 36 70.0 2.0
37 72.0 5.33 37 72.0 5.33
38 73.0 7.33 38 73.0 7.33
39 74.0 3.33 39 74.0 3.33
40 75.0 2.66 40 75.0 2.66
41 76.0 2.0 41 76.0 2.0
42 78.0 1.33 42 78.0 1.33
43 80.0 4.0 43 80.0 4.0
44 81.0 2.0 44 81.0 2.0
45 82.0 1.33 45 82.0 1.33
46 83.0 3.33 46 83.0 3.33
47 86.0 12.66 47 86.0 12.66
48 87.0 8.66 48 87.0 8.66
49 92.0 2.0 49 92.0 2.0
50 93.0 10.0 50 93.0 10.0
51 94.0 6.0 51 94.0 6.0
52 98.0 14.66 52 98.0 14.66
53 99.0 83.33 53 99.0 83.33
54 100.0 60.66 54 100.0 60.66
55 104.0 4.0 55 104.0 4.0
56 107.0 1.33 56 107.0 1.33
57 108.0 1.33 57 108.0 1.33
58 110.0 3.33 58 110.0 3.33
59 112.0 1.33 59 112.0 1.33
60 113.0 1.33 60 113.0 1.33
61 115.0 1.33 61 115.0 1.33
62 116.0 1.33 62 116.0 1.33
63 120.0 1.33 63 120.0 1.33
64 122.0 4.0 64 122.0 4.0
65 123.0 2.66 65 123.0 2.66
66 124.0 2.66 66 124.0 2.66
67 125.0 2.0 67 125.0 2.0
68 126.0 1.33 68 126.0 1.33
69 134.0 1.33 69 134.0 1.33
70 135.0 2.0 70 135.0 2.0
71 137.0 1.33 71 137.0 1.33
72 147.0 1.33 72 147.0 1.33
73 149.0 2.0 73 149.0 2.0
74 150.0 4.66 74 150.0 4.66
75 151.0 3.33 75 151.0 3.33
76 159.0 2.0 76 159.0 2.0
77 162.0 2.0 77 162.0 2.0
78 163.0 2.66 78 163.0 2.66
79 173.0 2.0 79 173.0 2.0
80 174.0 8.66 80 174.0 8.66
81 175.0 4.66 81 175.0 4.66
82 177.0 2.0 82 177.0 2.0
83 187.0 5.33 83 187.0 5.33
84 188.0 4.66 84 188.0 4.66
85 189.0 56.66 85 189.0 56.66
86 190.0 12.0 86 190.0 12.0
87 191.0 16.66 87 191.0 16.66
88 198.0 10.66 88 198.0 10.66
89 199.0 9.33 89 199.0 9.33
90 200.0 72.66 90 200.0 72.66
91 201.0 99.99 91 201.0 99.99
92 202.0 16.0 92 202.0 16.0
93 203.0 1.33 93 203.0 1.33
94 207.0 1.33 94 207.0 1.33
95 214.0 1.33 95 214.0 1.33
96 217.0 25.33 96 217.0 25.33
97 218.0 5.33 97 218.0 5.33
98 247.0 52.66 98 247.0 52.66
99 248.0 10.16 99 248.0 10.16
100 100
101 NAME: 2,4-DINITROPHENOL 101 NAME: 2,4-DINITROPHENOL
102 SYNONYM: 2,4-DINITROPHENOL 102 SYNONYM: 2,4-DINITROPHENOL
103 DB#: JP000002 103 DB#: JP000002
104 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N 104 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
120 IONIZATION_MODE: positive 120 IONIZATION_MODE: positive
121 LAST_AUTO-CURATION: 1495210335764 121 LAST_AUTO-CURATION: 1495210335764
122 MOLECULAR_FORMULA: C6H4N2O5 122 MOLECULAR_FORMULA: C6H4N2O5
123 TOTAL_EXACT_MASS: 184.01202122799998 123 TOTAL_EXACT_MASS: 184.01202122799998
124 NUM PEAKS: 64 124 NUM PEAKS: 64
125 51.0 27.22 125 51.0 27.22
126 52.0 19.9 126 52.0 19.9
127 53.0 61.8 127 53.0 61.8
128 54.0 6.76 128 54.0 6.76
129 55.0 13.95 129 55.0 13.95
130 56.0 3.86 130 56.0 3.86
131 57.0 11.52 131 57.0 11.52
132 60.0 6.43 132 60.0 6.43
133 61.0 13.38 133 61.0 13.38
134 62.0 36.19 134 62.0 36.19
135 63.0 61.37 135 63.0 61.37
136 64.0 26.2 136 64.0 26.2
137 65.0 6.74 137 65.0 6.74
138 66.0 5.1 138 66.0 5.1
139 67.0 7.43 139 67.0 7.43
140 68.0 10.32 140 68.0 10.32
141 69.0 29.16 141 69.0 29.16
142 70.0 5.53 142 70.0 5.53
143 71.0 6.11 143 71.0 6.11
144 73.0 4.14 144 73.0 4.14
145 74.0 3.92 145 74.0 3.92
146 75.0 3.49 146 75.0 3.49
147 76.0 4.33 147 76.0 4.33
148 77.0 6.21 148 77.0 6.21
149 78.0 5.1 149 78.0 5.1
150 79.0 35.07 150 79.0 35.07
151 80.0 9.85 151 80.0 9.85
152 81.0 16.0 152 81.0 16.0
153 82.0 5.37 153 82.0 5.37
154 83.0 6.13 154 83.0 6.13
155 84.0 2.96 155 84.0 2.96
156 85.0 3.0 156 85.0 3.0
157 90.0 12.01 157 90.0 12.01
158 91.0 53.25 158 91.0 53.25
159 92.0 28.32 159 92.0 28.32
160 93.0 18.25 160 93.0 18.25
161 94.0 3.51 161 94.0 3.51
162 95.0 6.41 162 95.0 6.41
163 96.0 5.43 163 96.0 5.43
164 97.0 5.12 164 97.0 5.12
165 98.0 2.43 165 98.0 2.43
166 105.0 3.76 166 105.0 3.76
167 106.0 6.35 167 106.0 6.35
168 107.0 38.97 168 107.0 38.97
169 108.0 7.11 169 108.0 7.11
170 109.0 3.98 170 109.0 3.98
171 111.0 2.63 171 111.0 2.63
172 120.0 2.12 172 120.0 2.12
173 121.0 4.45 173 121.0 4.45
174 122.0 4.0 174 122.0 4.0
175 123.0 3.14 175 123.0 3.14
176 126.0 2.12 176 126.0 2.12
177 136.0 2.77 177 136.0 2.77
178 137.0 3.14 178 137.0 3.14
179 138.0 3.55 179 138.0 3.55
180 149.0 4.12 180 149.0 4.12
181 153.0 4.02 181 153.0 4.02
182 154.0 39.3 182 154.0 39.3
183 155.0 3.16 183 155.0 3.16
184 168.0 3.29 184 168.0 3.29
185 183.0 3.26 185 183.0 3.26
186 184.0 99.99 186 184.0 99.99
187 185.0 8.17 187 185.0 8.17
188 186.0 1.34 188 186.0 1.34
189 189
190 NAME: 3,4-DICHLOROPHENOL 190 NAME: 3,4-DICHLOROPHENOL
191 SYNONYM: 3,4-DICHLOROPHENOL 191 SYNONYM: 3,4-DICHLOROPHENOL
192 DB#: JP000003 192 DB#: JP000003
193 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N 193 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
209 IONIZATION_MODE: positive 209 IONIZATION_MODE: positive
210 LAST_AUTO-CURATION: 1495210335820 210 LAST_AUTO-CURATION: 1495210335820
211 MOLECULAR_FORMULA: C6H4Cl2O 211 MOLECULAR_FORMULA: C6H4Cl2O
212 TOTAL_EXACT_MASS: 161.963920108 212 TOTAL_EXACT_MASS: 161.963920108
213 NUM PEAKS: 36 213 NUM PEAKS: 36
214 51.0 2.25 214 51.0 2.25
215 53.0 6.4 215 53.0 6.4
216 60.0 4.13 216 60.0 4.13
217 61.0 9.78 217 61.0 9.78
218 62.0 20.36 218 62.0 20.36
219 63.0 32.41 219 63.0 32.41
220 64.0 5.58 220 64.0 5.58
221 71.0 2.16 221 71.0 2.16
222 72.0 8.31 222 72.0 8.31
223 73.0 13.57 223 73.0 13.57
224 74.0 6.23 224 74.0 6.23
225 75.0 5.23 225 75.0 5.23
226 81.0 8.28 226 81.0 8.28
227 82.0 5.27 227 82.0 5.27
228 83.0 2.81 228 83.0 2.81
229 91.0 2.06 229 91.0 2.06
230 97.0 6.25 230 97.0 6.25
231 98.0 25.55 231 98.0 25.55
232 99.0 33.74 232 99.0 33.74
233 100.0 9.84 233 100.0 9.84
234 101.0 12.32 234 101.0 12.32
235 107.0 2.31 235 107.0 2.31
236 109.0 2.08 236 109.0 2.08
237 126.0 7.67 237 126.0 7.67
238 127.0 3.67 238 127.0 3.67
239 128.0 2.81 239 128.0 2.81
240 133.0 5.09 240 133.0 5.09
241 134.0 7.44 241 134.0 7.44
242 135.0 3.61 242 135.0 3.61
243 136.0 4.75 243 136.0 4.75
244 161.0 3.6 244 161.0 3.6
245 162.0 99.99 245 162.0 99.99
246 163.0 8.7 246 163.0 8.7
247 164.0 62.28 247 164.0 62.28
248 165.0 4.54 248 165.0 4.54
249 166.0 9.78 249 166.0 9.78
250 250
251 NAME: 2,5-DICHLOROPHENOL 251 NAME: 2,5-DICHLOROPHENOL
252 SYNONYM: 2,5-DICHLOROPHENOL 252 SYNONYM: 2,5-DICHLOROPHENOL
253 DB#: JP000004 253 DB#: JP000004
254 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N 254 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
270 IONIZATION_MODE: positive 270 IONIZATION_MODE: positive
271 LAST_AUTO-CURATION: 1495210335825 271 LAST_AUTO-CURATION: 1495210335825
272 MOLECULAR_FORMULA: C6H4Cl2O 272 MOLECULAR_FORMULA: C6H4Cl2O
273 TOTAL_EXACT_MASS: 161.963920108 273 TOTAL_EXACT_MASS: 161.963920108
274 NUM PEAKS: 44 274 NUM PEAKS: 44
275 51.0 5.05 275 51.0 5.05
276 52.0 2.29 276 52.0 2.29
277 53.0 22.87 277 53.0 22.87
278 59.0 3.69 278 59.0 3.69
279 60.0 16.58 279 60.0 16.58
280 61.0 33.26 280 61.0 33.26
281 62.0 62.1 281 62.0 62.1
282 63.0 99.99 282 63.0 99.99
283 64.0 11.61 283 64.0 11.61
284 65.0 2.73 284 65.0 2.73
285 66.0 4.11 285 66.0 4.11
286 71.0 2.98 286 71.0 2.98
287 72.0 12.03 287 72.0 12.03
288 73.0 32.28 288 73.0 32.28
289 74.0 12.69 289 74.0 12.69
290 75.0 11.42 290 75.0 11.42
291 81.0 6.65 291 81.0 6.65
292 82.0 4.64 292 82.0 4.64
293 83.0 3.82 293 83.0 3.82
294 84.0 3.02 294 84.0 3.02
295 85.0 2.81 295 85.0 2.81
296 87.0 2.86 296 87.0 2.86
297 89.0 2.17 297 89.0 2.17
298 90.0 2.05 298 90.0 2.05
299 91.0 6.28 299 91.0 6.28
300 96.0 3.57 300 96.0 3.57
301 97.0 15.64 301 97.0 15.64
302 98.0 39.0 302 98.0 39.0
303 99.0 33.72 303 99.0 33.72
304 100.0 13.84 304 100.0 13.84
305 101.0 10.87 305 101.0 10.87
306 126.0 9.01 306 126.0 9.01
307 127.0 3.11 307 127.0 3.11
308 128.0 3.25 308 128.0 3.25
309 133.0 6.28 309 133.0 6.28
310 134.0 4.28 310 134.0 4.28
311 135.0 4.21 311 135.0 4.21
312 136.0 2.59 312 136.0 2.59
313 161.0 11.74 313 161.0 11.74
314 162.0 89.04 314 162.0 89.04
315 163.0 12.37 315 163.0 12.37
316 164.0 52.89 316 164.0 52.89
317 165.0 4.62 317 165.0 4.62
318 166.0 8.78 318 166.0 8.78
319 319