Mercurial > repos > computational-metabolomics > metfrag

annotate test-data/invalid_adduct.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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0
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1 NAME: MZ:70.0659 | RT:1483 | XCMS_group:1 | file:1 | scan:NA | pid:NA
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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2 PRECURSORMZ: 70.0658950805664
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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3 ADDUCT: [M+INVALID_ADDUCT]+
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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4 Comment:
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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5 Num Peaks: 8
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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6 50.4781379699707 3487.4296875 4.61
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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7 51.0193099975586 3390.96948242188 4.49
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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8 53.0031509399414 10011.958984375 13.25
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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9 53.5898513793945 4252.7880859375 5.63
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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10 54.3787727355957 3541.5107421875 4.69
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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11 69.0455169677734 9650.0107421875 12.77
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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12 70.0660934448242 37168.609375 49.18
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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13 82.9910659790039 4077.36694335938 5.39