Mercurial > repos > computational-metabolomics > mspurity_createdatabase
comparison test-data/createMSP_output_av_all_and_all_xcms.msp @ 0:f52287a06c02 draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author | computational-metabolomics |
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date | Wed, 27 Nov 2019 13:44:58 -0500 |
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-1:000000000000 | 0:f52287a06c02 |
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1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA | |
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 | |
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 | |
4 XCMS groupid (grpid): 12 | |
5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
6 PK$NUM_PEAK: 2 | |
7 PK$PEAK: m/z int. rel.int. | |
8 112.050884246826 502873.46875 100 | |
9 126.53768157959 2499.31469726562 0.5 | |
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