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comparison test-data/file02.msp @ 27:0d59d313d3f8 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit a598583947118bd50cfe5ae12d955c20d6e502a6
author tomnl
date Tue, 17 Jul 2018 12:10:35 -0400
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26:e25e717386a6 27:0d59d313d3f8
1 NAME: 9-1-212
2 PRECURSORMZ: 79.0218887329102
3 Comment:
4 Num Peaks: 12
5 53.1700401306152 2441.47143554688
6 55.1893730163574 2006.07958984375
7 58.9013671875 2539.39086914062
8 59.9673500061035 13423.1376953125
9 61.0115776062012 4831.0986328125
10 62.9908828735352 3668.52905273438
11 63.9986190795898 54386.6640625
12 73.8388671875 2330.30126953125
13 78.5768051147461 2563.25
14 79.0221328735352 2581.44604492188
15 96.8009872436523 2530.70141601562
16 99.6652908325195 2961.3095703125
17
18 NAME: 11-1-1284
19 PRECURSORMZ: 79.9903564453125
20 Comment:
21 Num Peaks: 3
22 51.6917915344238 584.212829589844
23 53.0398750305176 649.807922363281
24 97.3154754638672 596.341003417969
25
26 NAME: 19-1-1497
27 PRECURSORMZ: 86.060661315918
28 Comment:
29 Num Peaks: 4
30 53.0031318664551 9658.7939453125
31 53.1939277648926 1998.81518554688
32 80.3447494506836 2044.23645019531
33 101.307479858398 2181.85522460938
34
35 NAME: 19-1-1498
36 PRECURSORMZ: 86.0606307983398
37 Comment:
38 Num Peaks: 11
39 52.6782836914062 1061.12646484375
40 53.0032196044922 15176.8583984375
41 53.1121788024902 1193.6044921875
42 53.9984169006348 2790.28930664062
43 54.0287094116211 999.250427246094
44 56.7024726867676 1171.42797851562
45 69.0346069335938 1878.03894042969
46 72.9083633422852 1256.455078125
47 74.0740356445312 1324.07055664062
48 80.5324630737305 1329.61022949219
49 91.0167770385742 1362.0029296875
50
51 NAME: 19-1-1500
52 PRECURSORMZ: 86.0606536865234
53 Comment:
54 Num Peaks: 5
55 53.0031509399414 29580.330078125
56 55.3490409851074 4989.64990234375
57 61.990592956543 4089.9619140625
58 63.2290992736816 4168.97412109375
59 67.6647109985352 5392.48779296875
60