Mercurial > repos > computational-metabolomics > mspurity_createdatabase

comparison test-data/createMSP_output_av_all_metadata.msp @ 6:2f71b3495221 draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
author computational-metabolomics
date Thu, 04 Mar 2021 12:27:21 +0000
parents a11892cb997d
children 751b7378a683
comparison
equal deleted inserted replaced
5:3ec6fd8e4c17 6:2f71b3495221
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:1.12.2 13 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2
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:1.12.2 31 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2
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