Mercurial > repos > computational-metabolomics > metfrag

comparison test-data/massbank_format.txt @ 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 RECORD_TITLE: MZ:70.0659 | RT:1483 | XCMS_group:1 | file:1 | scan:NA | pid:NA
2 MS$FOCUSED_ION: PRECURSOR_M/Z 70.0658950805664
3 COMMENT:
4 PK$NUM_PEAK: 8
5 PK$PEAK: m/z int. rel.int.
6 50.4781379699707 3487.4296875 4.61
7 51.0193099975586 3390.96948242188 4.49
8 53.0031509399414 10011.958984375 13.25
9 53.5898513793945 4252.7880859375 5.63
10 54.3787727355957 3541.5107421875 4.69
11 69.0455169677734 9650.0107421875 12.77
12 70.0660934448242 37168.609375 49.18
13 82.9910659790039 4077.36694335938 5.39
14
15 RECORD_TITLE: MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA
16 MS$FOCUSED_ION: PRECURSOR_M/Z 72.0815277099609
17 COMMENT:
18 PK$NUM_PEAK: 6
19 PK$PEAK: m/z int. rel.int.
20 51.773567199707 818.313903808594 10.98
21 54.0346794128418 1247.91137695312 16.75
22 54.6847991943359 967.616882324219 12.98
23 56.050350189209 1780.01037597656 23.90
24 58.4994125366211 975.196228027344 13.09
25 72.0814056396484 1660.50390625 22.29
26
27 RECORD_TITLE: MZ:72.0815 | RT:1857 | scan:NA
28 MS$FOCUSED_ION: PRECURSOR_M/Z 72.08154296875
29 COMMENT:
30 PK$NUM_PEAK: 4
31 PK$PEAK: m/z int. rel.int.
32 56.0504341125488 1838.78173828125 46.54
33 59.9103507995605 701.556762695312 17.75
34 63.7723731994629 650.224975585938 16.46
35 72.0814590454102 760.228637695312 19.25
36
37 RECORD_TITLE: MZ:76.0400 | RT:1606 | XCMS_group:5 | file:1 | scan:NA
38 MS$FOCUSED_ION: PRECURSOR_M/Z 76.0400390625
39 COMMENT:
40 PK$NUM_PEAK: 4
41 PK$PEAK: m/z int. rel.int.
42 53.2376174926758 3224.35571289062 25.41
43 60.3291244506836 3193.19482421875 25.17
44 73.7529830932617 3305.61401367188 26.05
45 82.5309600830078 2965.41772460938 23.37
46
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48 MS$FOCUSED_ION: PRECURSOR_M/Z 79.0218658447266
49 COMMENT:
50 PK$NUM_PEAK: 7
51 PK$PEAK: m/z int. rel.int.
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54 61.0115814208984 80113.8046875 5.57
55 62.9908714294434 93065.1015625 6.47
56 63.9986305236816 950876.9375 66.13
57 79.0219345092773 33032.984375 2.30
58 95.4936447143555 13826.033203125 0.96
59
60 RECORD_TITLE: MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA
61 MS$FOCUSED_ION: PRECURSOR_M/Z 79.0218811035156
62 COMMENT:
63 PK$NUM_PEAK: 5
64 PK$PEAK: m/z int. rel.int.
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67 62.9906845092773 117693.296875 5.39
68 63.9986686706543 1585970.25 72.62
69 80.5974655151367 66719.4609375 3.06
70
71 RECORD_TITLE: MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA
72 MS$FOCUSED_ION: PRECURSOR_M/Z 79.0218887329102
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83 73.8388671875 2330.30126953125 2.42
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87 99.6652908325195 2961.3095703125 3.08
88
89 RECORD_TITLE: MZ:79.9904 | RT:1284 | XCMS_group:11 | file:1 | scan:NA
90 MS$FOCUSED_ION: PRECURSOR_M/Z 79.9903564453125
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93 PK$PEAK: m/z int. rel.int.
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95 53.0398750305176 649.807922363281 35.48
96 97.3154754638672 596.341003417969 32.59
97
98 RECORD_TITLE: MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA
99 MS$FOCUSED_ION: PRECURSOR_M/Z 86.060661315918
100 COMMENT:
101 PK$NUM_PEAK: 4
102 PK$PEAK: m/z int. rel.int.
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104 53.1939277648926 1998.81518554688 12.58
105 80.3447494506836 2044.23645019531 12.87
106 101.307479858398 2181.85522460938 13.73
107
108 RECORD_TITLE: MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA
109 MS$FOCUSED_ION: PRECURSOR_M/Z 86.0606307983398
110 COMMENT:
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123 91.0167770385742 1362.0029296875 4.61
124
125 RECORD_TITLE: MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA
126 MS$FOCUSED_ION: PRECURSOR_M/Z 86.0606536865234
127 COMMENT:
128 PK$NUM_PEAK: 5
129 PK$PEAK: m/z int. rel.int.
130 53.0031509399414 29580.330078125 61.35
131 55.3490409851074 4989.64990234375 10.35
132 61.990592956543 4089.9619140625 8.48
133 63.2290992736816 4168.97412109375 8.64
134 67.6647109985352 5392.48779296875 11.18