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comparison test-data/input.msp @ 5:9ab472c5714c draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit afee93a926072b534bb3541e1524f1ad6a7decb9
author tomnl
date Mon, 23 Apr 2018 06:10:07 -0400
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4:ff61a6fb23bf 5:9ab472c5714c
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
65 NAME: 9-1-212
66 PRECURSORMZ: 79.0218887329102
67 Comment:
68 Num Peaks: 12
69 53.1700401306152 2441.47143554688
70 55.1893730163574 2006.07958984375
71 58.9013671875 2539.39086914062
72 59.9673500061035 13423.1376953125
73 61.0115776062012 4831.0986328125
74 62.9908828735352 3668.52905273438
75 63.9986190795898 54386.6640625
76 73.8388671875 2330.30126953125
77 78.5768051147461 2563.25
78 79.0221328735352 2581.44604492188
79 96.8009872436523 2530.70141601562
80 99.6652908325195 2961.3095703125
81
82 NAME: 11-1-1284
83 PRECURSORMZ: 79.9903564453125
84 Comment:
85 Num Peaks: 3
86 51.6917915344238 584.212829589844
87 53.0398750305176 649.807922363281
88 97.3154754638672 596.341003417969
89
90 NAME: 19-1-1497
91 PRECURSORMZ: 86.060661315918
92 Comment:
93 Num Peaks: 4
94 53.0031318664551 9658.7939453125
95 53.1939277648926 1998.81518554688
96 80.3447494506836 2044.23645019531
97 101.307479858398 2181.85522460938
98
99 NAME: 19-1-1498
100 PRECURSORMZ: 86.0606307983398
101 Comment:
102 Num Peaks: 11
103 52.6782836914062 1061.12646484375
104 53.0032196044922 15176.8583984375
105 53.1121788024902 1193.6044921875
106 53.9984169006348 2790.28930664062
107 54.0287094116211 999.250427246094
108 56.7024726867676 1171.42797851562
109 69.0346069335938 1878.03894042969
110 72.9083633422852 1256.455078125
111 74.0740356445312 1324.07055664062
112 80.5324630737305 1329.61022949219
113 91.0167770385742 1362.0029296875
114
115 NAME: 19-1-1500
116 PRECURSORMZ: 86.0606536865234
117 Comment:
118 Num Peaks: 5
119 53.0031509399414 29580.330078125
120 55.3490409851074 4989.64990234375
121 61.990592956543 4089.9619140625
122 63.2290992736816 4168.97412109375
123 67.6647109985352 5392.48779296875
124