Mercurial > repos > recetox > matchms_metadata_export

comparison test-data/subsetting/subsetting_output.msp @ 7:fe8225dd25d3 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
author recetox
date Wed, 22 Nov 2023 14:42:38 +0000
parents
children c01868645f1b
comparison
equal deleted inserted replaced
6:3fde8efbcf5a 7:fe8225dd25d3
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