Mercurial > repos > recetox > matchms_subsetting

comparison test-data/split/chunk-size/chunk_2.msp @ 18:6ac4a790adad 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 13:05:31 +0000
parents 4ef214cf07c1
children
comparison
equal deleted inserted replaced
17:5bbd1a8404f5 18:6ac4a790adad
20 IONIZATION_MODE: positive 20 IONIZATION_MODE: positive
21 LAST_AUTO-CURATION: 1495210336033 21 LAST_AUTO-CURATION: 1495210336033
22 MOLECULAR_FORMULA: C6H3Cl3O 22 MOLECULAR_FORMULA: C6H3Cl3O
23 TOTAL_EXACT_MASS: 195.924947756 23 TOTAL_EXACT_MASS: 195.924947756
24 NUM PEAKS: 65 24 NUM PEAKS: 65
25 51.0 2.58 25 51.0 2.58
26 53.0 14.73 26 53.0 14.73
27 59.0 2.03 27 59.0 2.03
28 60.0 12.75 28 60.0 12.75
29 61.0 30.62 29 61.0 30.62
30 62.0 36.79 30 62.0 36.79
31 63.0 19.11 31 63.0 19.11
32 64.0 2.15 32 64.0 2.15
33 65.0 5.23 33 65.0 5.23
34 66.0 13.42 34 66.0 13.42
35 67.0 7.46 35 67.0 7.46
36 69.0 2.46 36 69.0 2.46
37 71.0 6.55 37 71.0 6.55
38 72.0 13.85 38 72.0 13.85
39 73.0 16.02 39 73.0 16.02
40 74.0 7.55 40 74.0 7.55
41 75.0 4.47 41 75.0 4.47
42 79.0 2.34 42 79.0 2.34
43 80.0 8.06 43 80.0 8.06
44 81.0 5.21 44 81.0 5.21
45 82.0 3.22 45 82.0 3.22
46 83.0 7.1 46 83.0 7.1
47 84.0 6.05 47 84.0 6.05
48 85.0 6.38 48 85.0 6.38
49 86.0 2.53 49 86.0 2.53
50 87.0 3.44 50 87.0 3.44
51 89.0 1.93 51 89.0 1.93
52 95.0 3.8 52 95.0 3.8
53 96.0 33.63 53 96.0 33.63
54 97.0 67.27 54 97.0 67.27
55 98.0 25.02 55 98.0 25.02
56 99.0 31.7 56 99.0 31.7
57 100.0 5.86 57 100.0 5.86
58 106.0 2.03 58 106.0 2.03
59 107.0 8.66 59 107.0 8.66
60 108.0 3.94 60 108.0 3.94
61 109.0 6.55 61 109.0 6.55
62 131.0 12.51 62 131.0 12.51
63 132.0 48.06 63 132.0 48.06
64 133.0 32.0 64 133.0 32.0
65 134.0 33.42 65 134.0 33.42
66 135.0 18.37 66 135.0 18.37
67 136.0 6.55 67 136.0 6.55
68 137.0 2.96 68 137.0 2.96
69 149.0 6.48 69 149.0 6.48
70 151.0 3.39 70 151.0 3.39
71 160.0 10.69 71 160.0 10.69
72 161.0 4.76 72 161.0 4.76
73 162.0 10.76 73 162.0 10.76
74 163.0 3.58 74 163.0 3.58
75 164.0 3.61 75 164.0 3.61
76 167.0 4.06 76 167.0 4.06
77 169.0 3.89 77 169.0 3.89
78 177.0 4.76 78 177.0 4.76
79 179.0 2.94 79 179.0 2.94
80 192.0 6.69 80 192.0 6.69
81 194.0 4.64 81 194.0 4.64
82 195.0 6.79 82 195.0 6.79
83 196.0 99.99 83 196.0 99.99
84 197.0 11.45 84 197.0 11.45
85 198.0 92.58 85 198.0 92.58
86 199.0 7.82 86 199.0 7.82
87 200.0 29.54 87 200.0 29.54
88 201.0 2.08 88 201.0 2.08
89 202.0 3.15 89 202.0 3.15
90 90
91 NAME: 2,4,6-TRICHLOROPHENOL 91 NAME: 2,4,6-TRICHLOROPHENOL
92 SYNONYM: 2,4,6-TRICHLOROPHENOL 92 SYNONYM: 2,4,6-TRICHLOROPHENOL
93 DB#: JP000010 93 DB#: JP000010
94 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N 94 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
110 IONIZATION_MODE: positive 110 IONIZATION_MODE: positive
111 LAST_AUTO-CURATION: 1495210336053 111 LAST_AUTO-CURATION: 1495210336053
112 MOLECULAR_FORMULA: C6H3Cl3O 112 MOLECULAR_FORMULA: C6H3Cl3O
113 TOTAL_EXACT_MASS: 195.924947756 113 TOTAL_EXACT_MASS: 195.924947756
114 NUM PEAKS: 66 114 NUM PEAKS: 66
115 53.0 14.63 115 53.0 14.63
116 55.0 2.49 116 55.0 2.49
117 57.0 2.2 117 57.0 2.2
118 60.0 12.21 118 60.0 12.21
119 61.0 32.06 119 61.0 32.06
120 62.0 42.22 120 62.0 42.22
121 63.0 36.9 121 63.0 36.9
122 64.0 4.32 122 64.0 4.32
123 65.0 8.43 123 65.0 8.43
124 66.0 23.0 124 66.0 23.0
125 67.0 12.65 125 67.0 12.65
126 68.0 2.71 126 68.0 2.71
127 71.0 6.78 127 71.0 6.78
128 72.0 13.68 128 72.0 13.68
129 73.0 17.64 129 73.0 17.64
130 74.0 8.84 130 74.0 8.84
131 75.0 5.57 131 75.0 5.57
132 80.0 9.94 132 80.0 9.94
133 81.0 8.84 133 81.0 8.84
134 82.0 4.21 134 82.0 4.21
135 83.0 8.62 135 83.0 8.62
136 84.0 6.16 136 84.0 6.16
137 85.0 5.83 137 85.0 5.83
138 87.0 3.92 138 87.0 3.92
139 89.0 2.2 139 89.0 2.2
140 90.0 2.89 140 90.0 2.89
141 91.0 2.09 141 91.0 2.09
142 95.0 4.84 142 95.0 4.84
143 96.0 34.11 143 96.0 34.11
144 97.0 70.76 144 97.0 70.76
145 98.0 39.72 145 98.0 39.72
146 99.0 38.18 146 99.0 38.18
147 100.0 10.63 147 100.0 10.63
148 101.0 2.64 148 101.0 2.64
149 106.0 2.45 149 106.0 2.45
150 107.0 9.09 150 107.0 9.09
151 108.0 3.77 151 108.0 3.77
152 109.0 7.22 152 109.0 7.22
153 111.0 2.23 153 111.0 2.23
154 125.0 3.44 154 125.0 3.44
155 126.0 8.91 155 126.0 8.91
156 127.0 2.05 156 127.0 2.05
157 128.0 3.52 157 128.0 3.52
158 131.0 18.48 158 131.0 18.48
159 132.0 57.96 159 132.0 57.96
160 133.0 22.12 160 133.0 22.12
161 134.0 40.71 161 134.0 40.71
162 135.0 10.45 162 135.0 10.45
163 136.0 7.81 163 136.0 7.81
164 160.0 31.84 164 160.0 31.84
165 161.0 5.2 165 161.0 5.2
166 162.0 50.47 166 162.0 50.47
167 163.0 5.2 167 163.0 5.2
168 164.0 22.81 168 164.0 22.81
169 166.0 5.57 169 166.0 5.57
170 167.0 4.1 170 167.0 4.1
171 168.0 2.56 171 168.0 2.56
172 169.0 3.63 172 169.0 3.63
173 195.0 3.59 173 195.0 3.59
174 196.0 99.99 174 196.0 99.99
175 197.0 9.68 175 197.0 9.68
176 198.0 91.34 176 198.0 91.34
177 199.0 7.07 177 199.0 7.07
178 200.0 28.42 178 200.0 28.42
179 201.0 2.09 179 201.0 2.09
180 202.0 3.04 180 202.0 3.04
181 181