Mercurial > repos > recetox > matchms_fingerprint_similarity
comparison test-data/filtering/mz_range.msp @ 0:84af792d3a78 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author | recetox |
---|---|
date | Tue, 27 Jun 2023 14:27:04 +0000 |
parents | |
children |
comparison
equal
deleted
inserted
replaced
-1:000000000000 | 0:84af792d3a78 |
---|---|
1 IONMODE: negative | |
2 SPECTRUMTYPE: Centroid | |
3 COMPOUND_NAME: C001 | |
4 RETENTION_TIME: 38.74 | |
5 RETENTION_INDEX: None | |
6 NUM PEAKS: 41 | |
7 306.9914 3169316.0 | |
8 312.7841 10051801.0 | |
9 316.7777 10734168.0 | |
10 322.8157 6317648.0 | |
11 324.9549 8619910.0 | |
12 334.849 4178412.0 | |
13 342.8093 3285552.0 | |
14 349.9455 2050695.0 | |
15 350.9875 6150799.0 | |
16 351.941 1965882.0 | |
17 366.8281 3253770.0 | |
18 370.7418 9765463.0 | |
19 372.7383 19374863.0 | |
20 382.8218 12815572.0 | |
21 384.8177 8311500.0 | |
22 392.7685 10913351.0 | |
23 413.2664 3965867.0 | |
24 426.7772 5431633.0 | |
25 428.7834 8554675.0 | |
26 434.7287 9943329.0 | |
27 436.8161 3705247.0 | |
28 440.7322 10603010.0 | |
29 442.7401 8271752.0 | |
30 450.7016 8762673.0 | |
31 460.7076 4528973.0 | |
32 462.7862 2123666.0 | |
33 484.7242 4273989.0 | |
34 486.7743 4886062.0 | |
35 488.6825 12267966.0 | |
36 492.744 7662344.0 | |
37 494.8953 7188793.0 | |
38 498.8794 6811405.0 | |
39 500.8484 6520691.0 | |
40 502.7832 3567833.0 | |
41 510.763 4989757.0 | |
42 518.7415 4243468.0 | |
43 546.6093 7177067.0 | |
44 550.6949 6104789.0 | |
45 566.5977 5171811.0 | |
46 612.6927 2005587.0 | |
47 676.6436 1982714.0 | |
48 | |
49 IONMODE: negative | |
50 SPECTRUMTYPE: Centroid | |
51 COMPOUND_NAME: C002 | |
52 RETENTION_TIME: 520.25 | |
53 RETENTION_INDEX: 1234.5 | |
54 NUM PEAKS: 16 | |
55 301.1565 15185412.0 | |
56 309.1649 18045974.0 | |
57 310.1623 295359836.0 | |
58 311.1658 13124727.0 | |
59 312.0296 38757284.0 | |
60 330.6757 12666597.0 | |
61 525.375 1073323842.0 | |
62 526.3783 181668883.0 | |
63 527.3812 23642795.0 | |
64 551.3321 111616808.0 | |
65 552.3348 28340614.0 | |
66 553.3314 2609936.0 | |
67 562.3269 7538206.0 | |
68 578.2905 7578406.0 | |
69 619.3008 4742103.0 | |
70 624.296 11790213.0 | |
71 | |
72 IONMODE: negative | |
73 SPECTRUMTYPE: Centroid | |
74 COMPOUND_NAME: C003 | |
75 RETENTION_TIME: 483.67 | |
76 NUM PEAKS: 11 | |
77 378.2093 15309961.0 | |
78 379.1966 2902366.0 | |
79 522.3565 4089569222.0 | |
80 523.354 1201714423.0 | |
81 549.3267 63300808.0 | |
82 576.2749 7386007.0 | |
83 577.3074 2354251.0 | |
84 617.2778 2323470.0 | |
85 625.4543 4040374.0 | |
86 796.9808 13576738.0 | |
87 797.9841 6368973.0 | |
88 | |
89 IONMODE: negative | |
90 SPECTRUMTYPE: Centroid | |
91 COMPOUND_NAME: C004 | |
92 RETENTION_TIME: 473.48 | |
93 NUM PEAKS: 10 | |
94 482.3247 145772322.0 | |
95 483.3283 36245876.0 | |
96 496.34 12577588056.0 | |
97 497.3442 3337125302.0 | |
98 498.3462 532285213.0 | |
99 499.3493 68176083.0 | |
100 770.964 49250157.0 | |
101 771.9675 22666873.0 | |
102 783.9721 9839299.0 | |
103 784.9749 3622908.0 | |
104 | |
105 IONMODE: negative | |
106 SPECTRUMTYPE: Centroid | |
107 COMPOUND_NAME: C005 | |
108 RETENTION_TIME: 41.72 | |
109 NUM PEAKS: 19 | |
110 337.0623 88672453.0 | |
111 338.0654 8770055.0 | |
112 353.0361 37061354.0 | |
113 359.0443 48435582.0 | |
114 360.0459 5025128.0 | |
115 375.018 29159485.0 | |
116 376.0216 2740193.0 | |
117 381.0261 13522755.0 | |
118 396.9999 10317665.0 | |
119 417.0027 13822994.0 | |
120 418.9966 4386311.0 | |
121 432.9764 9779399.0 | |
122 438.9851 11307111.0 | |
123 440.9796 3364168.0 | |
124 454.9592 9820452.0 | |
125 456.9603 3774845.0 | |
126 470.9263 3632486.0 | |
127 512.8989 4072570.0 | |
128 572.871 3485486.0 | |
129 |