Mercurial > repos > recetox > matchms_networking

comparison test-data/add_key/out_matchms_add_key.msp @ 25:131baa30af82 draft default tip

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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 13:01:47 +0000
parents 3b512cb31cb5
children
comparison
equal deleted inserted replaced
24:f04b378325e5 25:131baa30af82
3 RETENTIONTIME: 38.74 3 RETENTIONTIME: 38.74
4 RETENTIONINDEX: -1 4 RETENTIONINDEX: -1
5 SPECTRUMTYPE: Centroid 5 SPECTRUMTYPE: Centroid
6 TOOL_USED: matchms 6 TOOL_USED: matchms
7 NUM PEAKS: 57 7 NUM PEAKS: 57
8 138.9121 10186226.0 8 138.9121 10186226.0
9 148.9337 1008656.0 9 148.9337 1008656.0
10 175.0641 26780143.0 10 175.0641 26780143.0
11 186.1095 2675456.0 11 186.1095 2675456.0
12 196.8658 21390430.0 12 196.8658 21390430.0
13 198.8647 21688594.0 13 198.8647 21688594.0
14 200.8848 7742528.0 14 200.8848 7742528.0
15 206.9034 26130980.0 15 206.9034 26130980.0
16 216.9205 32607700.0 16 216.9205 32607700.0
17 234.0134 2550129.0 17 234.0134 2550129.0
18 254.8252 23747536.0 18 254.8252 23747536.0
19 256.8215 31377637.0 19 256.8215 31377637.0
20 258.8237 15532799.0 20 258.8237 15532799.0
21 266.8652 9805546.0 21 266.8652 9805546.0
22 268.8537 3090354.0 22 268.8537 3090354.0
23 306.9914 3169316.0 23 306.9914 3169316.0
24 312.7841 10051801.0 24 312.7841 10051801.0
25 316.7777 10734168.0 25 316.7777 10734168.0
26 322.8157 6317648.0 26 322.8157 6317648.0
27 324.9549 8619910.0 27 324.9549 8619910.0
28 334.849 4178412.0 28 334.849 4178412.0
29 342.8093 3285552.0 29 342.8093 3285552.0
30 349.9455 2050695.0 30 349.9455 2050695.0
31 350.9875 6150799.0 31 350.9875 6150799.0
32 351.941 1965882.0 32 351.941 1965882.0
33 366.8281 3253770.0 33 366.8281 3253770.0
34 370.7418 9765463.0 34 370.7418 9765463.0
35 372.7383 19374863.0 35 372.7383 19374863.0
36 382.8218 12815572.0 36 382.8218 12815572.0
37 384.8177 8311500.0 37 384.8177 8311500.0
38 392.7685 10913351.0 38 392.7685 10913351.0
39 413.2664 3965867.0 39 413.2664 3965867.0
40 426.7772 5431633.0 40 426.7772 5431633.0
41 428.7834 8554675.0 41 428.7834 8554675.0
42 434.7287 9943329.0 42 434.7287 9943329.0
43 436.8161 3705247.0 43 436.8161 3705247.0
44 440.7322 10603010.0 44 440.7322 10603010.0
45 442.7401 8271752.0 45 442.7401 8271752.0
46 450.7016 8762673.0 46 450.7016 8762673.0
47 460.7076 4528973.0 47 460.7076 4528973.0
48 462.7862 2123666.0 48 462.7862 2123666.0
49 484.7242 4273989.0 49 484.7242 4273989.0
50 486.7743 4886062.0 50 486.7743 4886062.0
51 488.6825 12267966.0 51 488.6825 12267966.0
52 492.744 7662344.0 52 492.744 7662344.0
53 494.8953 7188793.0 53 494.8953 7188793.0
54 498.8794 6811405.0 54 498.8794 6811405.0
55 500.8484 6520691.0 55 500.8484 6520691.0
56 502.7832 3567833.0 56 502.7832 3567833.0
57 510.763 4989757.0 57 510.763 4989757.0
58 518.7415 4243468.0 58 518.7415 4243468.0
59 546.6093 7177067.0 59 546.6093 7177067.0
60 550.6949 6104789.0 60 550.6949 6104789.0
61 566.5977 5171811.0 61 566.5977 5171811.0
62 612.6927 2005587.0 62 612.6927 2005587.0
63 676.6436 1982714.0 63 676.6436 1982714.0
64 800.4451 2792137.0 64 800.4451 2792137.0
65 65
66 NAME: C002 66 NAME: C002
67 IONMODE: Negative 67 IONMODE: Negative
68 RETENTIONTIME: 520.25 68 RETENTIONTIME: 520.25
69 RETENTIONINDEX: 1234.5 69 RETENTIONINDEX: 1234.5
70 SPECTRUMTYPE: Centroid 70 SPECTRUMTYPE: Centroid
71 TOOL_USED: matchms 71 TOOL_USED: matchms
72 NUM PEAKS: 35 72 NUM PEAKS: 35
73 131.1733 1971789.0 73 131.1733 1971789.0
74 267.2688 6103973.0 74 267.2688 6103973.0
75 279.0196 1946255.0 75 279.0196 1946255.0
76 289.6491 46498377.0 76 289.6491 46498377.0
77 301.1565 15185412.0 77 301.1565 15185412.0
78 309.1649 18045974.0 78 309.1649 18045974.0
79 310.1623 295359836.0 79 310.1623 295359836.0
80 311.1658 13124727.0 80 311.1658 13124727.0
81 312.0296 38757284.0 81 312.0296 38757284.0
82 330.6757 12666597.0 82 330.6757 12666597.0
83 525.375 1073323842.0 83 525.375 1073323842.0
84 526.3783 181668883.0 84 526.3783 181668883.0
85 527.3812 23642795.0 85 527.3812 23642795.0
86 551.3321 111616808.0 86 551.3321 111616808.0
87 552.3348 28340614.0 87 552.3348 28340614.0
88 553.3314 2609936.0 88 553.3314 2609936.0
89 562.3269 7538206.0 89 562.3269 7538206.0
90 578.2905 7578406.0 90 578.2905 7578406.0
91 619.3008 4742103.0 91 619.3008 4742103.0
92 624.296 11790213.0 92 624.296 11790213.0
93 813.5403 25060147.0 93 813.5403 25060147.0
94 814.5336 5865975.0 94 814.5336 5865975.0
95 955.1171 2322927.0 95 955.1171 2322927.0
96 1047.7378 150394804.0 96 1047.7378 150394804.0
97 1048.7399 90978863.0 97 1048.7399 90978863.0
98 1049.7432 29946438.0 98 1049.7432 29946438.0
99 1050.7453 6807767.0 99 1050.7453 6807767.0
100 1069.7158 5074652.0 100 1069.7158 5074652.0
101 1074.1979 3402288.0 101 1074.1979 3402288.0
102 1075.1968 33352763.0 102 1075.1968 33352763.0
103 1076.2004 10417953.0 103 1076.2004 10417953.0
104 1101.6535 2023916.0 104 1101.6535 2023916.0
105 1206.3127 3738816.0 105 1206.3127 3738816.0
106 1216.8041 4439324.0 106 1216.8041 4439324.0
107 1217.807 3565334.0 107 1217.807 3565334.0
108 108
109 NAME: C003 109 NAME: C003
110 IONMODE: Negative 110 IONMODE: Negative
111 RETENTIONTIME: 483.67 111 RETENTIONTIME: 483.67
112 SPECTRUMTYPE: Centroid 112 SPECTRUMTYPE: Centroid
113 TOOL_USED: matchms 113 TOOL_USED: matchms
114 NUM PEAKS: 26 114 NUM PEAKS: 26
115 265.2529 11366224.0 115 265.2529 11366224.0
116 266.2564 1420444.0 116 266.2564 1420444.0
117 279.6362 29849749.0 117 279.6362 29849749.0
118 280.6546 8848921.0 118 280.6546 8848921.0
119 288.6414 202172046.0 119 288.6414 202172046.0
120 378.2093 15309961.0 120 378.2093 15309961.0
121 379.1966 2902366.0 121 379.1966 2902366.0
122 522.3565 4089569222.0 122 522.3565 4089569222.0
123 523.354 1201714423.0 123 523.354 1201714423.0
124 549.3267 63300808.0 124 549.3267 63300808.0
125 576.2749 7386007.0 125 576.2749 7386007.0
126 577.3074 2354251.0 126 577.3074 2354251.0
127 617.2778 2323470.0 127 617.2778 2323470.0
128 625.4543 4040374.0 128 625.4543 4040374.0
129 796.9808 13576738.0 129 796.9808 13576738.0
130 797.9841 6368973.0 130 797.9841 6368973.0
131 809.9883 12596682.0 131 809.9883 12596682.0
132 810.9916 6601055.0 132 810.9916 6601055.0
133 1043.7028 144351468.0 133 1043.7028 144351468.0
134 1044.7068 83271854.0 134 1044.7068 83271854.0
135 1045.706 27998321.0 135 1045.706 27998321.0
136 1046.7131 6505178.0 136 1046.7131 6505178.0
137 1058.1594 20718345.0 137 1058.1594 20718345.0
138 1059.1626 6608764.0 138 1059.1626 6608764.0
139 1071.1639 15461047.0 139 1071.1639 15461047.0
140 1072.1671 5096642.0 140 1072.1671 5096642.0
141 141
142 NAME: C004 142 NAME: C004
143 IONMODE: Negative 143 IONMODE: Negative
144 RETENTIONTIME: 473.48 144 RETENTIONTIME: 473.48
145 SPECTRUMTYPE: Centroid 145 SPECTRUMTYPE: Centroid
146 TOOL_USED: matchms 146 TOOL_USED: matchms
147 NUM PEAKS: 24 147 NUM PEAKS: 24
148 124.1405 6517662.0 148 124.1405 6517662.0
149 170.2437 1237313.0 149 170.2437 1237313.0
150 275.6336 28001849.0 150 275.6336 28001849.0
151 296.147 190395687.0 151 296.147 190395687.0
152 482.3247 145772322.0 152 482.3247 145772322.0
153 483.3283 36245876.0 153 483.3283 36245876.0
154 496.34 12577588056.0 154 496.34 12577588056.0
155 497.3442 3337125302.0 155 497.3442 3337125302.0
156 498.3462 532285213.0 156 498.3462 532285213.0
157 499.3493 68176083.0 157 499.3493 68176083.0
158 770.964 49250157.0 158 770.964 49250157.0
159 771.9675 22666873.0 159 771.9675 22666873.0
160 783.9721 9839299.0 160 783.9721 9839299.0
161 784.9749 3622908.0 161 784.9749 3622908.0
162 949.6233 8009033.0 162 949.6233 8009033.0
163 950.6274 3674694.0 163 950.6274 3674694.0
164 991.6726 1420557258.0 164 991.6726 1420557258.0
165 992.6749 763118028.0 165 992.6749 763118028.0
166 993.6787 239161906.0 166 993.6787 239161906.0
167 994.6801 53549573.0 167 994.6801 53549573.0
168 1017.6897 168186952.0 168 1017.6897 168186952.0
169 1018.6656 120599518.0 169 1018.6656 120599518.0
170 1019.6555 57647644.0 170 1019.6555 57647644.0
171 1020.6591 12469103.0 171 1020.6591 12469103.0
172 172
173 NAME: C005 173 NAME: C005
174 IONMODE: Negative 174 IONMODE: Negative
175 RETENTIONTIME: 41.72 175 RETENTIONTIME: 41.72
176 SPECTRUMTYPE: Centroid 176 SPECTRUMTYPE: Centroid
177 TOOL_USED: matchms 177 TOOL_USED: matchms
178 NUM PEAKS: 20 178 NUM PEAKS: 20
179 218.1386 14009249.0 179 218.1386 14009249.0
180 337.0623 88672453.0 180 337.0623 88672453.0
181 338.0654 8770055.0 181 338.0654 8770055.0
182 353.0361 37061354.0 182 353.0361 37061354.0
183 359.0443 48435582.0 183 359.0443 48435582.0
184 360.0459 5025128.0 184 360.0459 5025128.0
185 375.018 29159485.0 185 375.018 29159485.0
186 376.0216 2740193.0 186 376.0216 2740193.0
187 381.0261 13522755.0 187 381.0261 13522755.0
188 396.9999 10317665.0 188 396.9999 10317665.0
189 417.0027 13822994.0 189 417.0027 13822994.0
190 418.9966 4386311.0 190 418.9966 4386311.0
191 432.9764 9779399.0 191 432.9764 9779399.0
192 438.9851 11307111.0 192 438.9851 11307111.0
193 440.9796 3364168.0 193 440.9796 3364168.0
194 454.9592 9820452.0 194 454.9592 9820452.0
195 456.9603 3774845.0 195 456.9603 3774845.0
196 470.9263 3632486.0 196 470.9263 3632486.0
197 512.8989 4072570.0 197 512.8989 4072570.0
198 572.871 3485486.0 198 572.871 3485486.0
199 199