Mercurial > repos > computational-metabolomics > mspurity_combineannotations

comparison test-data/createMSP_output_av_all_metadata.msp @ 2:d4376a743f7b draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
author computational-metabolomics
date Wed, 01 Apr 2020 11:21:11 -0400
parents 7f3183988100
children 18c0038dde9c
comparison
equal deleted inserted replaced
1:cf62d2c0104e 2:d4376a743f7b
8 AC$MASS_SPECTROMETRY: MS_TYPE MS2 8 AC$MASS_SPECTROMETRY: MS_TYPE MS2
9 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N 9 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
10 CH$LINK: PUBCHEM CID:5328 10 CH$LINK: PUBCHEM CID:5328
11 CH$NAME Unknown 11 CH$NAME Unknown
12 XCMS groupid (grpid): 12 12 XCMS groupid (grpid): 12
13 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 13 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.2
14 PK$NUM_PEAK: 2 14 PK$NUM_PEAK: 2
15 PK$PEAK: m/z int. rel.int. 15 PK$PEAK: m/z int. rel.int.
16 112.050884246826 502873.46875 100 16 112.050884246826 502873.46875 100
17 126.53768157959 2499.31469726562 0.5 17 126.53768157959 2499.31469726562 0.5
18 18
26 AC$MASS_SPECTROMETRY: MS_TYPE MS2 26 AC$MASS_SPECTROMETRY: MS_TYPE MS2
27 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N 27 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
28 CH$LINK: PUBCHEM CID:5328 28 CH$LINK: PUBCHEM CID:5328
29 CH$NAME Unknown 29 CH$NAME Unknown
30 XCMS groupid (grpid): 12 30 XCMS groupid (grpid): 12
31 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 31 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.2
32 PK$NUM_PEAK: 2 32 PK$NUM_PEAK: 2
33 PK$PEAK: m/z int. rel.int. 33 PK$PEAK: m/z int. rel.int.
34 112.050884246826 502873.46875 100 34 112.050884246826 502873.46875 100
35 126.53768157959 2499.31469726562 0.5 35 126.53768157959 2499.31469726562 0.5
36 36