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comparison test-data/invalid_adduct.msp @ 4:eb581a101672 draft

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planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 28da8cdf5f9cc45575b614a329da5790803e59c4
author tomnl
date Thu, 01 Aug 2019 09:02:47 -0400
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3:5ee936e570a7 4:eb581a101672
1 NAME: MZ:70.0659 | RT:1483 | XCMS_group:1 | file:1 | scan:NA | pid:NA
2 PRECURSORMZ: 70.0658950805664
3 ADDUCT: [M+INVALID_ADDUCT]+
4 Comment:
5 Num Peaks: 8
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