Mercurial > repos > recetox > matchms_spectral_similarity
comparison test-data/subsetting/subsetting_output.msp @ 5:8754fee438d6 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
author | recetox |
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date | Wed, 22 Nov 2023 14:40:29 +0000 |
parents | |
children | dbe94781524a |
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4:d6176cfda8e8 | 5:8754fee438d6 |
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1 IONMODE: Negative | |
2 SPECTRUMTYPE: Centroid | |
3 COMPOUND_NAME: C001 | |
4 RETENTION_TIME: 38.74 | |
5 RETENTION_INDEX: -1 | |
6 TOOL_USED: matchms | |
7 NUM PEAKS: 57 | |
8 138.9121 10186226.0 | |
9 148.9337 1008656.0 | |
10 175.0641 26780143.0 | |
11 186.1095 2675456.0 | |
12 196.8658 21390430.0 | |
13 198.8647 21688594.0 | |
14 200.8848 7742528.0 | |
15 206.9034 26130980.0 | |
16 216.9205 32607700.0 | |
17 234.0134 2550129.0 | |
18 254.8252 23747536.0 | |
19 256.8215 31377637.0 | |
20 258.8237 15532799.0 | |
21 266.8652 9805546.0 | |
22 268.8537 3090354.0 | |
23 306.9914 3169316.0 | |
24 312.7841 10051801.0 | |
25 316.7777 10734168.0 | |
26 322.8157 6317648.0 | |
27 324.9549 8619910.0 | |
28 334.849 4178412.0 | |
29 342.8093 3285552.0 | |
30 349.9455 2050695.0 | |
31 350.9875 6150799.0 | |
32 351.941 1965882.0 | |
33 366.8281 3253770.0 | |
34 370.7418 9765463.0 | |
35 372.7383 19374863.0 | |
36 382.8218 12815572.0 | |
37 384.8177 8311500.0 | |
38 392.7685 10913351.0 | |
39 413.2664 3965867.0 | |
40 426.7772 5431633.0 | |
41 428.7834 8554675.0 | |
42 434.7287 9943329.0 | |
43 436.8161 3705247.0 | |
44 440.7322 10603010.0 | |
45 442.7401 8271752.0 | |
46 450.7016 8762673.0 | |
47 460.7076 4528973.0 | |
48 462.7862 2123666.0 | |
49 484.7242 4273989.0 | |
50 486.7743 4886062.0 | |
51 488.6825 12267966.0 | |
52 492.744 7662344.0 | |
53 494.8953 7188793.0 | |
54 498.8794 6811405.0 | |
55 500.8484 6520691.0 | |
56 502.7832 3567833.0 | |
57 510.763 4989757.0 | |
58 518.7415 4243468.0 | |
59 546.6093 7177067.0 | |
60 550.6949 6104789.0 | |
61 566.5977 5171811.0 | |
62 612.6927 2005587.0 | |
63 676.6436 1982714.0 | |
64 800.4451 2792137.0 | |
65 | |
66 IONMODE: Negative | |
67 SPECTRUMTYPE: Centroid | |
68 COMPOUND_NAME: C002 | |
69 RETENTION_TIME: 520.25 | |
70 RETENTION_INDEX: 1234.5 | |
71 TOOL_USED: matchms | |
72 NUM PEAKS: 35 | |
73 131.1733 1971789.0 | |
74 267.2688 6103973.0 | |
75 279.0196 1946255.0 | |
76 289.6491 46498377.0 | |
77 301.1565 15185412.0 | |
78 309.1649 18045974.0 | |
79 310.1623 295359836.0 | |
80 311.1658 13124727.0 | |
81 312.0296 38757284.0 | |
82 330.6757 12666597.0 | |
83 525.375 1073323842.0 | |
84 526.3783 181668883.0 | |
85 527.3812 23642795.0 | |
86 551.3321 111616808.0 | |
87 552.3348 28340614.0 | |
88 553.3314 2609936.0 | |
89 562.3269 7538206.0 | |
90 578.2905 7578406.0 | |
91 619.3008 4742103.0 | |
92 624.296 11790213.0 | |
93 813.5403 25060147.0 | |
94 814.5336 5865975.0 | |
95 955.1171 2322927.0 | |
96 1047.7378 150394804.0 | |
97 1048.7399 90978863.0 | |
98 1049.7432 29946438.0 | |
99 1050.7453 6807767.0 | |
100 1069.7158 5074652.0 | |
101 1074.1979 3402288.0 | |
102 1075.1968 33352763.0 | |
103 1076.2004 10417953.0 | |
104 1101.6535 2023916.0 | |
105 1206.3127 3738816.0 | |
106 1216.8041 4439324.0 | |
107 1217.807 3565334.0 | |
108 | |
109 IONMODE: Negative | |
110 SPECTRUMTYPE: Centroid | |
111 COMPOUND_NAME: C004 | |
112 RETENTION_TIME: 473.48 | |
113 TOOL_USED: matchms | |
114 NUM PEAKS: 24 | |
115 124.1405 6517662.0 | |
116 170.2437 1237313.0 | |
117 275.6336 28001849.0 | |
118 296.147 190395687.0 | |
119 482.3247 145772322.0 | |
120 483.3283 36245876.0 | |
121 496.34 12577588056.0 | |
122 497.3442 3337125302.0 | |
123 498.3462 532285213.0 | |
124 499.3493 68176083.0 | |
125 770.964 49250157.0 | |
126 771.9675 22666873.0 | |
127 783.9721 9839299.0 | |
128 784.9749 3622908.0 | |
129 949.6233 8009033.0 | |
130 950.6274 3674694.0 | |
131 991.6726 1420557258.0 | |
132 992.6749 763118028.0 | |
133 993.6787 239161906.0 | |
134 994.6801 53549573.0 | |
135 1017.6897 168186952.0 | |
136 1018.6656 120599518.0 | |
137 1019.6555 57647644.0 | |
138 1020.6591 12469103.0 | |
139 |