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comparison test-data/file01.msp @ 3:8b043ee376db 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 12:32:50 -0400
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2:8ff1d5fa9426 3:8b043ee376db
1 NAME: 1-1-1483
2 PRECURSORMZ: 70.0658950805664
3 Comment:
4 Num Peaks: 8
5 50.4781379699707 3487.4296875
6 51.0193099975586 3390.96948242188
7 53.0031509399414 10011.958984375
8 53.5898513793945 4252.7880859375
9 54.3787727355957 3541.5107421875
10 69.0455169677734 9650.0107421875
11 70.0660934448242 37168.609375
12 82.9910659790039 4077.36694335938
13
14 NAME: 2-1-1823
15 PRECURSORMZ: 72.0815277099609
16 Comment:
17 Num Peaks: 6
18 51.773567199707 818.313903808594
19 54.0346794128418 1247.91137695312
20 54.6847991943359 967.616882324219
21 56.050350189209 1780.01037597656
22 58.4994125366211 975.196228027344
23 72.0814056396484 1660.50390625
24
25 NAME: 2-1-1857
26 PRECURSORMZ: 72.08154296875
27 Comment:
28 Num Peaks: 4
29 56.0504341125488 1838.78173828125
30 59.9103507995605 701.556762695312
31 63.7723731994629 650.224975585938
32 72.0814590454102 760.228637695312
33
34 NAME: 5-1-1606
35 PRECURSORMZ: 76.0400390625
36 Comment:
37 Num Peaks: 4
38 53.2376174926758 3224.35571289062
39 60.3291244506836 3193.19482421875
40 73.7529830932617 3305.61401367188
41 82.5309600830078 2965.41772460938
42
43 NAME: 9-1-177
44 PRECURSORMZ: 79.0218658447266
45 Comment:
46 Num Peaks: 7
47 53.6282501220703 15316.7431640625
48 59.967342376709 251727.734375
49 61.0115814208984 80113.8046875
50 62.9908714294434 93065.1015625
51 63.9986305236816 950876.9375
52 79.0219345092773 33032.984375
53 95.4936447143555 13826.033203125
54
55 NAME: 9-1-184
56 PRECURSORMZ: 79.0218811035156
57 Comment:
58 Num Peaks: 5
59 59.1125831604004 67799.1953125
60 59.9673652648926 345613.1875
61 62.9906845092773 117693.296875
62 63.9986686706543 1585970.25
63 80.5974655151367 66719.4609375
64