Mercurial > repos > recetox > matchms_remove_spectra

comparison test-data/split/num-chunks/chunk_0.msp @ 4:6fa0150f6172 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 13:00:00 +0000
parents 80df426e7e47
children
comparison
equal deleted inserted replaced
3:d50ce2f51fc0 4:6fa0150f6172
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: 3,4-DICHLOROPHENOL 101 NAME: 3,4-DICHLOROPHENOL
102 SYNONYM: 3,4-DICHLOROPHENOL 102 SYNONYM: 3,4-DICHLOROPHENOL
103 DB#: JP000003 103 DB#: JP000003
104 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N 104 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
120 IONIZATION_MODE: positive 120 IONIZATION_MODE: positive
121 LAST_AUTO-CURATION: 1495210335820 121 LAST_AUTO-CURATION: 1495210335820
122 MOLECULAR_FORMULA: C6H4Cl2O 122 MOLECULAR_FORMULA: C6H4Cl2O
123 TOTAL_EXACT_MASS: 161.963920108 123 TOTAL_EXACT_MASS: 161.963920108
124 NUM PEAKS: 36 124 NUM PEAKS: 36
125 51.0 2.25 125 51.0 2.25
126 53.0 6.4 126 53.0 6.4
127 60.0 4.13 127 60.0 4.13
128 61.0 9.78 128 61.0 9.78
129 62.0 20.36 129 62.0 20.36
130 63.0 32.41 130 63.0 32.41
131 64.0 5.58 131 64.0 5.58
132 71.0 2.16 132 71.0 2.16
133 72.0 8.31 133 72.0 8.31
134 73.0 13.57 134 73.0 13.57
135 74.0 6.23 135 74.0 6.23
136 75.0 5.23 136 75.0 5.23
137 81.0 8.28 137 81.0 8.28
138 82.0 5.27 138 82.0 5.27
139 83.0 2.81 139 83.0 2.81
140 91.0 2.06 140 91.0 2.06
141 97.0 6.25 141 97.0 6.25
142 98.0 25.55 142 98.0 25.55
143 99.0 33.74 143 99.0 33.74
144 100.0 9.84 144 100.0 9.84
145 101.0 12.32 145 101.0 12.32
146 107.0 2.31 146 107.0 2.31
147 109.0 2.08 147 109.0 2.08
148 126.0 7.67 148 126.0 7.67
149 127.0 3.67 149 127.0 3.67
150 128.0 2.81 150 128.0 2.81
151 133.0 5.09 151 133.0 5.09
152 134.0 7.44 152 134.0 7.44
153 135.0 3.61 153 135.0 3.61
154 136.0 4.75 154 136.0 4.75
155 161.0 3.6 155 161.0 3.6
156 162.0 99.99 156 162.0 99.99
157 163.0 8.7 157 163.0 8.7
158 164.0 62.28 158 164.0 62.28
159 165.0 4.54 159 165.0 4.54
160 166.0 9.78 160 166.0 9.78
161 161
162 NAME: 2,6-DICHLOROPHENOL 162 NAME: 2,6-DICHLOROPHENOL
163 SYNONYM: 2,6-DICHLOROPHENOL 163 SYNONYM: 2,6-DICHLOROPHENOL
164 DB#: JP000005 164 DB#: JP000005
165 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N 165 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
181 IONIZATION_MODE: positive 181 IONIZATION_MODE: positive
182 LAST_AUTO-CURATION: 1495210335848 182 LAST_AUTO-CURATION: 1495210335848
183 MOLECULAR_FORMULA: C6H4Cl2O 183 MOLECULAR_FORMULA: C6H4Cl2O
184 TOTAL_EXACT_MASS: 161.963920108 184 TOTAL_EXACT_MASS: 161.963920108
185 NUM PEAKS: 33 185 NUM PEAKS: 33
186 53.0 7.25 186 53.0 7.25
187 60.0 3.0 187 60.0 3.0
188 61.0 8.88 188 61.0 8.88
189 62.0 17.84 189 62.0 17.84
190 63.0 70.92 190 63.0 70.92
191 64.0 8.02 191 64.0 8.02
192 65.0 2.01 192 65.0 2.01
193 72.0 5.48 193 72.0 5.48
194 73.0 12.35 194 73.0 12.35
195 74.0 4.63 195 74.0 4.63
196 75.0 4.81 196 75.0 4.81
197 81.0 6.73 197 81.0 6.73
198 82.0 4.37 198 82.0 4.37
199 83.0 2.09 199 83.0 2.09
200 91.0 3.83 200 91.0 3.83
201 97.0 7.27 201 97.0 7.27
202 98.0 34.04 202 98.0 34.04
203 99.0 15.04 203 99.0 15.04
204 100.0 13.17 204 100.0 13.17
205 101.0 4.37 205 101.0 4.37
206 107.0 2.61 206 107.0 2.61
207 125.0 2.01 207 125.0 2.01
208 126.0 33.42 208 126.0 33.42
209 127.0 3.34 209 127.0 3.34
210 128.0 11.41 210 128.0 11.41
211 133.0 3.34 211 133.0 3.34
212 135.0 2.17 212 135.0 2.17
213 161.0 2.35 213 161.0 2.35
214 162.0 99.99 214 162.0 99.99
215 163.0 8.23 215 163.0 8.23
216 164.0 63.43 216 164.0 63.43
217 165.0 4.35 217 165.0 4.35
218 166.0 9.91 218 166.0 9.91
219 219
220 NAME: 2,4-DICHLOROPHENOL 220 NAME: 2,4-DICHLOROPHENOL
221 SYNONYM: 2,4-DICHLOROPHENOL 221 SYNONYM: 2,4-DICHLOROPHENOL
222 DB#: JP000007 222 DB#: JP000007
223 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N 223 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
239 IONIZATION_MODE: positive 239 IONIZATION_MODE: positive
240 LAST_AUTO-CURATION: 1495210335864 240 LAST_AUTO-CURATION: 1495210335864
241 MOLECULAR_FORMULA: C6H4Cl2O 241 MOLECULAR_FORMULA: C6H4Cl2O
242 TOTAL_EXACT_MASS: 161.963920108 242 TOTAL_EXACT_MASS: 161.963920108
243 NUM PEAKS: 37 243 NUM PEAKS: 37
244 51.0 3.07 244 51.0 3.07
245 53.0 12.34 245 53.0 12.34
246 60.0 6.21 246 60.0 6.21
247 61.0 19.31 247 61.0 19.31
248 62.0 35.08 248 62.0 35.08
249 63.0 99.99 249 63.0 99.99
250 64.0 10.24 250 64.0 10.24
251 66.0 2.25 251 66.0 2.25
252 71.0 3.05 252 71.0 3.05
253 72.0 10.59 253 72.0 10.59
254 73.0 19.52 254 73.0 19.52
255 74.0 8.59 255 74.0 8.59
256 75.0 6.44 256 75.0 6.44
257 81.0 6.82 257 81.0 6.82
258 82.0 4.45 258 82.0 4.45
259 83.0 2.77 259 83.0 2.77
260 84.0 2.03 260 84.0 2.03
261 91.0 2.34 261 91.0 2.34
262 96.0 3.78 262 96.0 3.78
263 97.0 31.79 263 97.0 31.79
264 98.0 38.03 264 98.0 38.03
265 99.0 21.59 265 99.0 21.59
266 100.0 13.06 266 100.0 13.06
267 101.0 4.67 267 101.0 4.67
268 125.0 4.82 268 125.0 4.82
269 126.0 20.32 269 126.0 20.32
270 127.0 3.76 270 127.0 3.76
271 128.0 7.38 271 128.0 7.38
272 133.0 4.02 272 133.0 4.02
273 134.0 2.72 273 134.0 2.72
274 135.0 2.64 274 135.0 2.64
275 161.0 19.22 275 161.0 19.22
276 162.0 94.19 276 162.0 94.19
277 163.0 15.34 277 163.0 15.34
278 164.0 55.32 278 164.0 55.32
279 165.0 5.54 279 165.0 5.54
280 166.0 9.19 280 166.0 9.19
281 281
282 NAME: 2,4,5-TRICHLOROPHENOL 282 NAME: 2,4,5-TRICHLOROPHENOL
283 SYNONYM: 2,4,5-TRICHLOROPHENOL 283 SYNONYM: 2,4,5-TRICHLOROPHENOL
284 DB#: JP000009 284 DB#: JP000009
285 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N 285 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
301 IONIZATION_MODE: positive 301 IONIZATION_MODE: positive
302 LAST_AUTO-CURATION: 1495210336033 302 LAST_AUTO-CURATION: 1495210336033
303 MOLECULAR_FORMULA: C6H3Cl3O 303 MOLECULAR_FORMULA: C6H3Cl3O
304 TOTAL_EXACT_MASS: 195.924947756 304 TOTAL_EXACT_MASS: 195.924947756
305 NUM PEAKS: 65 305 NUM PEAKS: 65
306 51.0 2.58 306 51.0 2.58
307 53.0 14.73 307 53.0 14.73
308 59.0 2.03 308 59.0 2.03
309 60.0 12.75 309 60.0 12.75
310 61.0 30.62 310 61.0 30.62
311 62.0 36.79 311 62.0 36.79
312 63.0 19.11 312 63.0 19.11
313 64.0 2.15 313 64.0 2.15
314 65.0 5.23 314 65.0 5.23
315 66.0 13.42 315 66.0 13.42
316 67.0 7.46 316 67.0 7.46
317 69.0 2.46 317 69.0 2.46
318 71.0 6.55 318 71.0 6.55
319 72.0 13.85 319 72.0 13.85
320 73.0 16.02 320 73.0 16.02
321 74.0 7.55 321 74.0 7.55
322 75.0 4.47 322 75.0 4.47
323 79.0 2.34 323 79.0 2.34
324 80.0 8.06 324 80.0 8.06
325 81.0 5.21 325 81.0 5.21
326 82.0 3.22 326 82.0 3.22
327 83.0 7.1 327 83.0 7.1
328 84.0 6.05 328 84.0 6.05
329 85.0 6.38 329 85.0 6.38
330 86.0 2.53 330 86.0 2.53
331 87.0 3.44 331 87.0 3.44
332 89.0 1.93 332 89.0 1.93
333 95.0 3.8 333 95.0 3.8
334 96.0 33.63 334 96.0 33.63
335 97.0 67.27 335 97.0 67.27
336 98.0 25.02 336 98.0 25.02
337 99.0 31.7 337 99.0 31.7
338 100.0 5.86 338 100.0 5.86
339 106.0 2.03 339 106.0 2.03
340 107.0 8.66 340 107.0 8.66
341 108.0 3.94 341 108.0 3.94
342 109.0 6.55 342 109.0 6.55
343 131.0 12.51 343 131.0 12.51
344 132.0 48.06 344 132.0 48.06
345 133.0 32.0 345 133.0 32.0
346 134.0 33.42 346 134.0 33.42
347 135.0 18.37 347 135.0 18.37
348 136.0 6.55 348 136.0 6.55
349 137.0 2.96 349 137.0 2.96
350 149.0 6.48 350 149.0 6.48
351 151.0 3.39 351 151.0 3.39
352 160.0 10.69 352 160.0 10.69
353 161.0 4.76 353 161.0 4.76
354 162.0 10.76 354 162.0 10.76
355 163.0 3.58 355 163.0 3.58
356 164.0 3.61 356 164.0 3.61
357 167.0 4.06 357 167.0 4.06
358 169.0 3.89 358 169.0 3.89
359 177.0 4.76 359 177.0 4.76
360 179.0 2.94 360 179.0 2.94
361 192.0 6.69 361 192.0 6.69
362 194.0 4.64 362 194.0 4.64
363 195.0 6.79 363 195.0 6.79
364 196.0 99.99 364 196.0 99.99
365 197.0 11.45 365 197.0 11.45
366 198.0 92.58 366 198.0 92.58
367 199.0 7.82 367 199.0 7.82
368 200.0 29.54 368 200.0 29.54
369 201.0 2.08 369 201.0 2.08
370 202.0 3.15 370 202.0 3.15
371 371