Mercurial > repos > recetox > matchms_remove_key

comparison test-data/split/chunk-size/chunk_1.msp @ 12:10908b5bb7c8 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 12:57:48 +0000
parents 358a151ab81e
children
comparison
equal deleted inserted replaced
11:fbdb2ae524df 12:10908b5bb7c8
20 IONIZATION_MODE: positive 20 IONIZATION_MODE: positive
21 LAST_AUTO-CURATION: 1495210335848 21 LAST_AUTO-CURATION: 1495210335848
22 MOLECULAR_FORMULA: C6H4Cl2O 22 MOLECULAR_FORMULA: C6H4Cl2O
23 TOTAL_EXACT_MASS: 161.963920108 23 TOTAL_EXACT_MASS: 161.963920108
24 NUM PEAKS: 33 24 NUM PEAKS: 33
25 53.0 7.25 25 53.0 7.25
26 60.0 3.0 26 60.0 3.0
27 61.0 8.88 27 61.0 8.88
28 62.0 17.84 28 62.0 17.84
29 63.0 70.92 29 63.0 70.92
30 64.0 8.02 30 64.0 8.02
31 65.0 2.01 31 65.0 2.01
32 72.0 5.48 32 72.0 5.48
33 73.0 12.35 33 73.0 12.35
34 74.0 4.63 34 74.0 4.63
35 75.0 4.81 35 75.0 4.81
36 81.0 6.73 36 81.0 6.73
37 82.0 4.37 37 82.0 4.37
38 83.0 2.09 38 83.0 2.09
39 91.0 3.83 39 91.0 3.83
40 97.0 7.27 40 97.0 7.27
41 98.0 34.04 41 98.0 34.04
42 99.0 15.04 42 99.0 15.04
43 100.0 13.17 43 100.0 13.17
44 101.0 4.37 44 101.0 4.37
45 107.0 2.61 45 107.0 2.61
46 125.0 2.01 46 125.0 2.01
47 126.0 33.42 47 126.0 33.42
48 127.0 3.34 48 127.0 3.34
49 128.0 11.41 49 128.0 11.41
50 133.0 3.34 50 133.0 3.34
51 135.0 2.17 51 135.0 2.17
52 161.0 2.35 52 161.0 2.35
53 162.0 99.99 53 162.0 99.99
54 163.0 8.23 54 163.0 8.23
55 164.0 63.43 55 164.0 63.43
56 165.0 4.35 56 165.0 4.35
57 166.0 9.91 57 166.0 9.91
58 58
59 NAME: 2,3-DICHLOROPHENOL 59 NAME: 2,3-DICHLOROPHENOL
60 SYNONYM: 2,3-DICHLOROPHENOL 60 SYNONYM: 2,3-DICHLOROPHENOL
61 DB#: JP000006 61 DB#: JP000006
62 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N 62 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
78 IONIZATION_MODE: positive 78 IONIZATION_MODE: positive
79 LAST_AUTO-CURATION: 1495210335870 79 LAST_AUTO-CURATION: 1495210335870
80 MOLECULAR_FORMULA: C6H4Cl2O 80 MOLECULAR_FORMULA: C6H4Cl2O
81 TOTAL_EXACT_MASS: 161.963920108 81 TOTAL_EXACT_MASS: 161.963920108
82 NUM PEAKS: 42 82 NUM PEAKS: 42
83 51.0 4.43 83 51.0 4.43
84 53.0 10.39 84 53.0 10.39
85 60.0 9.21 85 60.0 9.21
86 61.0 24.93 86 61.0 24.93
87 62.0 43.19 87 62.0 43.19
88 63.0 99.99 88 63.0 99.99
89 64.0 12.57 89 64.0 12.57
90 65.0 4.81 90 65.0 4.81
91 66.0 3.39 91 66.0 3.39
92 71.0 3.67 92 71.0 3.67
93 72.0 15.34 93 72.0 15.34
94 73.0 25.07 94 73.0 25.07
95 74.0 11.84 95 74.0 11.84
96 75.0 8.79 96 75.0 8.79
97 81.0 4.78 97 81.0 4.78
98 82.0 3.25 98 82.0 3.25
99 83.0 2.63 99 83.0 2.63
100 84.0 3.87 100 84.0 3.87
101 85.0 2.49 101 85.0 2.49
102 87.0 5.09 102 87.0 5.09
103 89.0 2.21 103 89.0 2.21
104 91.0 6.02 104 91.0 6.02
105 96.0 3.11 105 96.0 3.11
106 97.0 12.05 106 97.0 12.05
107 98.0 35.88 107 98.0 35.88
108 99.0 22.09 108 99.0 22.09
109 100.0 13.5 109 100.0 13.5
110 101.0 6.26 110 101.0 6.26
111 107.0 3.33 111 107.0 3.33
112 109.0 2.73 112 109.0 2.73
113 125.0 3.11 113 125.0 3.11
114 126.0 59.16 114 126.0 59.16
115 127.0 5.61 115 127.0 5.61
116 128.0 19.32 116 128.0 19.32
117 133.0 5.33 117 133.0 5.33
118 135.0 2.84 118 135.0 2.84
119 161.0 2.52 119 161.0 2.52
120 162.0 68.96 120 162.0 68.96
121 163.0 6.51 121 163.0 6.51
122 164.0 51.64 122 164.0 51.64
123 165.0 2.9 123 165.0 2.9
124 166.0 7.58 124 166.0 7.58
125 125
126 NAME: 2,4-DICHLOROPHENOL 126 NAME: 2,4-DICHLOROPHENOL
127 SYNONYM: 2,4-DICHLOROPHENOL 127 SYNONYM: 2,4-DICHLOROPHENOL
128 DB#: JP000007 128 DB#: JP000007
129 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N 129 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
145 IONIZATION_MODE: positive 145 IONIZATION_MODE: positive
146 LAST_AUTO-CURATION: 1495210335864 146 LAST_AUTO-CURATION: 1495210335864
147 MOLECULAR_FORMULA: C6H4Cl2O 147 MOLECULAR_FORMULA: C6H4Cl2O
148 TOTAL_EXACT_MASS: 161.963920108 148 TOTAL_EXACT_MASS: 161.963920108
149 NUM PEAKS: 37 149 NUM PEAKS: 37
150 51.0 3.07 150 51.0 3.07
151 53.0 12.34 151 53.0 12.34
152 60.0 6.21 152 60.0 6.21
153 61.0 19.31 153 61.0 19.31
154 62.0 35.08 154 62.0 35.08
155 63.0 99.99 155 63.0 99.99
156 64.0 10.24 156 64.0 10.24
157 66.0 2.25 157 66.0 2.25
158 71.0 3.05 158 71.0 3.05
159 72.0 10.59 159 72.0 10.59
160 73.0 19.52 160 73.0 19.52
161 74.0 8.59 161 74.0 8.59
162 75.0 6.44 162 75.0 6.44
163 81.0 6.82 163 81.0 6.82
164 82.0 4.45 164 82.0 4.45
165 83.0 2.77 165 83.0 2.77
166 84.0 2.03 166 84.0 2.03
167 91.0 2.34 167 91.0 2.34
168 96.0 3.78 168 96.0 3.78
169 97.0 31.79 169 97.0 31.79
170 98.0 38.03 170 98.0 38.03
171 99.0 21.59 171 99.0 21.59
172 100.0 13.06 172 100.0 13.06
173 101.0 4.67 173 101.0 4.67
174 125.0 4.82 174 125.0 4.82
175 126.0 20.32 175 126.0 20.32
176 127.0 3.76 176 127.0 3.76
177 128.0 7.38 177 128.0 7.38
178 133.0 4.02 178 133.0 4.02
179 134.0 2.72 179 134.0 2.72
180 135.0 2.64 180 135.0 2.64
181 161.0 19.22 181 161.0 19.22
182 162.0 94.19 182 162.0 94.19
183 163.0 15.34 183 163.0 15.34
184 164.0 55.32 184 164.0 55.32
185 165.0 5.54 185 165.0 5.54
186 166.0 9.19 186 166.0 9.19
187 187
188 NAME: 3,5-DICHLOROPHENOL 188 NAME: 3,5-DICHLOROPHENOL
189 SYNONYM: 3,5-DICHLOROPHENOL 189 SYNONYM: 3,5-DICHLOROPHENOL
190 DB#: JP000008 190 DB#: JP000008
191 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N 191 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
207 IONIZATION_MODE: positive 207 IONIZATION_MODE: positive
208 LAST_AUTO-CURATION: 1495210336053 208 LAST_AUTO-CURATION: 1495210336053
209 MOLECULAR_FORMULA: C6H4Cl2O 209 MOLECULAR_FORMULA: C6H4Cl2O
210 TOTAL_EXACT_MASS: 161.963920108 210 TOTAL_EXACT_MASS: 161.963920108
211 NUM PEAKS: 32 211 NUM PEAKS: 32
212 51.0 1.24 212 51.0 1.24
213 53.0 4.19 213 53.0 4.19
214 60.0 3.61 214 60.0 3.61
215 61.0 8.59 215 61.0 8.59
216 62.0 16.38 216 62.0 16.38
217 63.0 31.53 217 63.0 31.53
218 64.0 4.94 218 64.0 4.94
219 72.0 4.88 219 72.0 4.88
220 73.0 10.01 220 73.0 10.01
221 74.0 4.53 221 74.0 4.53
222 75.0 3.92 222 75.0 3.92
223 81.0 6.85 223 81.0 6.85
224 82.0 4.37 224 82.0 4.37
225 83.0 2.46 225 83.0 2.46
226 97.0 7.3 226 97.0 7.3
227 98.0 27.86 227 98.0 27.86
228 99.0 28.43 228 99.0 28.43
229 100.0 10.31 229 100.0 10.31
230 101.0 9.88 230 101.0 9.88
231 126.0 8.1 231 126.0 8.1
232 127.0 4.51 232 127.0 4.51
233 128.0 3.3 233 128.0 3.3
234 133.0 4.08 234 133.0 4.08
235 134.0 6.58 235 134.0 6.58
236 135.0 2.96 236 135.0 2.96
237 136.0 4.15 237 136.0 4.15
238 161.0 3.31 238 161.0 3.31
239 162.0 99.99 239 162.0 99.99
240 163.0 8.57 240 163.0 8.57
241 164.0 60.06 241 164.0 60.06
242 165.0 4.43 242 165.0 4.43
243 166.0 9.68 243 166.0 9.68
244 244