Mercurial > repos > computational-metabolomics > mspurity_averagefragspectra

comparison test-data/createMSP_output_av_all_and_all_xcms.msp @ 0:50eedf5ad217 draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 13:35:22 -0500
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-1:000000000000 0:50eedf5ad217
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
10