Mercurial > repos > tomnl > mspurity_puritya

comparison test-data/createMSP_output_av_all_and_all_xcms.msp @ 12:a6f519dff5a8 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
author tomnl
date Fri, 13 Sep 2019 11:56:18 -0400
parents 5106070fe93b
children 8398f2a364ee
comparison
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11:1ca9cf3699c5 12:a6f519dff5a8
1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA 1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
4 XCMS groupid (grpid): 12 4 XCMS groupid (grpid): 12
5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
6 PK$NUM_PEAK: 2 6 PK$NUM_PEAK: 2
7 PK$PEAK: m/z int. rel.int. 7 PK$PEAK: m/z int. rel.int.
8 112.050884246826 502873.46875 100 8 112.050884246826 502873.46875 100
9 126.53768157959 2499.31469726562 0.5 9 126.53768157959 2499.31469726562 0.5
10 10