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comparison test-data/generic_format.msp @ 0:fd5c0b39569a draft

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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
author computational-metabolomics
date Wed, 05 Feb 2020 12:30:06 -0500
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comparison
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-1:000000000000 0:fd5c0b39569a
1 NAME: MZ:70.0659 | RT:1483 | XCMS_group:1 | file:1 | scan:NA | pid:NA
2 PRECURSORMZ: 70.0658950805664
3 Comment:
4 Num Peaks: 8
5 50.4781379699707 3487.4296875 4.61
6 51.0193099975586 3390.96948242188 4.49
7 53.0031509399414 10011.958984375 13.25
8 53.5898513793945 4252.7880859375 5.63
9 54.3787727355957 3541.5107421875 4.69
10 69.0455169677734 9650.0107421875 12.77
11 70.0660934448242 37168.609375 49.18
12 82.9910659790039 4077.36694335938 5.39
13
14 NAME: MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA
15 PRECURSORMZ: 72.0815277099609
16 COMMENT:
17 Num Peaks: 6
18 51.773567199707 818.313903808594 10.98
19 54.0346794128418 1247.91137695312 16.75
20 54.6847991943359 967.616882324219 12.98
21 56.050350189209 1780.01037597656 23.90
22 58.4994125366211 975.196228027344 13.09
23 72.0814056396484 1660.50390625 22.29
24
25 NAME: MZ:72.0815 | RT:1857 | scan:NA
26 PRECURSORMZ: 72.08154296875
27 COMMENT:
28 Num Peaks: 4
29 56.0504341125488 1838.78173828125 46.54
30 59.9103507995605 701.556762695312 17.75
31 63.7723731994629 650.224975585938 16.46
32 72.0814590454102 760.228637695312 19.25
33
34 NAME: MZ:76.0400 | RT:1606 | XCMS_group:5 | file:1 | scan:NA
35 PRECURSORMZ: 76.0400390625
36 COMMENT:
37 Num Peaks: 4
38 53.2376174926758 3224.35571289062 25.41
39 60.3291244506836 3193.19482421875 25.17
40 73.7529830932617 3305.61401367188 26.05
41 82.5309600830078 2965.41772460938 23.37
42
43 NAME: MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA
44 PRECURSORMZ: 79.0218658447266
45 COMMENT:
46 Num Peaks: 7
47 53.6282501220703 15316.7431640625 1.07
48 59.967342376709 251727.734375 17.51
49 61.0115814208984 80113.8046875 5.57
50 62.9908714294434 93065.1015625 6.47
51 63.9986305236816 950876.9375 66.13
52 79.0219345092773 33032.984375 2.30
53 95.4936447143555 13826.033203125 0.96
54
55 NAME: MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA
56 PRECURSORMZ: 79.0218811035156
57 COMMENT:
58 Num Peaks: 5
59 59.1125831604004 67799.1953125 3.10
60 59.9673652648926 345613.1875 15.83
61 62.9906845092773 117693.296875 5.39
62 63.9986686706543 1585970.25 72.62
63 80.5974655151367 66719.4609375 3.06
64
65 NAME: MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA
66 PRECURSORMZ: 79.0218887329102
67 COMMENT:
68 Num Peaks: 12
69 53.1700401306152 2441.47143554688 2.54
70 55.1893730163574 2006.07958984375 2.08
71 58.9013671875 2539.39086914062 2.64
72 59.9673500061035 13423.1376953125 13.94
73 61.0115776062012 4831.0986328125 5.02
74 62.9908828735352 3668.52905273438 3.81
75 63.9986190795898 54386.6640625 56.50
76 73.8388671875 2330.30126953125 2.42
77 78.5768051147461 2563.25 2.66
78 79.0221328735352 2581.44604492188 2.68
79 96.8009872436523 2530.70141601562 2.63
80 99.6652908325195 2961.3095703125 3.08
81
82 NAME: MZ:79.9904 | RT:1284 | XCMS_group:11 | file:1 | scan:NA
83 PRECURSORMZ: 79.9903564453125
84 COMMENT:
85 Num Peaks: 3
86 51.6917915344238 584.212829589844 31.93
87 53.0398750305176 649.807922363281 35.48
88 97.3154754638672 596.341003417969 32.59
89
90 NAME: MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA
91 PRECURSORMZ: 86.060661315918
92 COMMENT:
93 Num Peaks: 4
94 53.0031318664551 9658.7939453125 60.81
95 53.1939277648926 1998.81518554688 12.58
96 80.3447494506836 2044.23645019531 12.87
97 101.307479858398 2181.85522460938 13.73
98
99 NAME: MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA
100 PRECURSORMZ: 86.0606307983398
101 COMMENT:
102 Num Peaks: 11
103 52.6782836914062 1061.12646484375 3.59
104 53.0032196044922 15176.8583984375 51.38
105 53.1121788024902 1193.6044921875 4.039
106 53.9984169006348 2790.28930664062 9.45
107 54.0287094116211 999.250427246094 3.38
108 56.7024726867676 1171.42797851562 3.96
109 69.0346069335938 1878.03894042969 3.36
110 72.9083633422852 1256.455078125 4.25
111 74.0740356445312 1324.07055664062 4.48
112 80.5324630737305 1329.61022949219 4.50
113 91.0167770385742 1362.0029296875 4.61
114
115 NAME: MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA
116 PRECURSORMZ: 86.0606536865234
117 COMMENT:
118 Num Peaks: 5
119 53.0031509399414 29580.330078125 61.35
120 55.3490409851074 4989.64990234375 10.35
121 61.990592956543 4089.9619140625 8.48
122 63.2290992736816 4168.97412109375 8.64
123 67.6647109985352 5392.48779296875 11.18