Mercurial > repos > computational-metabolomics > mspurity_createdatabase

annotate test-data/createMSP_output_av_all_and_all_xcms.msp @ 2:a11892cb997d draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
author computational-metabolomics
date Wed, 01 Apr 2020 11:17:09 -0400
parents f52287a06c02
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
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2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
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3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
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4 XCMS groupid (grpid): 12
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
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5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
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6 PK$NUM_PEAK: 2
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
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7 PK$PEAK: m/z int. rel.int.
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
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8 112.050884246826 502873.46875 100
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
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9 126.53768157959 2499.31469726562 0.5
f52287a06c02 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
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10