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comparison test-data/createMSP_output_av_all_metadata_custom_adducts.msp @ 6:090775983be7 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 12:24:27 +0000
parents 8f5877c6d5f4
children 548fed2ef792
comparison
equal deleted inserted replaced
5:067566eef56f 6:090775983be7
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
44 AC$MASS_SPECTROMETRY: MS_TYPE MS2 44 AC$MASS_SPECTROMETRY: MS_TYPE MS2
45 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N 45 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
46 CH$LINK: PUBCHEM CID:5328 46 CH$LINK: PUBCHEM CID:5328
47 CH$NAME Unknown 47 CH$NAME Unknown
48 XCMS groupid (grpid): 12 48 XCMS groupid (grpid): 12
49 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.2 49 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2
50 PK$NUM_PEAK: 2 50 PK$NUM_PEAK: 2
51 PK$PEAK: m/z int. rel.int. 51 PK$PEAK: m/z int. rel.int.
52 112.050884246826 502873.46875 100 52 112.050884246826 502873.46875 100
53 126.53768157959 2499.31469726562 0.5 53 126.53768157959 2499.31469726562 0.5
54 54
62 AC$MASS_SPECTROMETRY: MS_TYPE MS2 62 AC$MASS_SPECTROMETRY: MS_TYPE MS2
63 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N 63 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
64 CH$LINK: PUBCHEM CID:5328 64 CH$LINK: PUBCHEM CID:5328
65 CH$NAME Unknown 65 CH$NAME Unknown
66 XCMS groupid (grpid): 12 66 XCMS groupid (grpid): 12
67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.2 67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2
68 PK$NUM_PEAK: 2 68 PK$NUM_PEAK: 2
69 PK$PEAK: m/z int. rel.int. 69 PK$PEAK: m/z int. rel.int.
70 112.050884246826 502873.46875 100 70 112.050884246826 502873.46875 100
71 126.53768157959 2499.31469726562 0.5 71 126.53768157959 2499.31469726562 0.5
72 72
80 AC$MASS_SPECTROMETRY: MS_TYPE MS2 80 AC$MASS_SPECTROMETRY: MS_TYPE MS2
81 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N 81 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
82 CH$LINK: PUBCHEM CID:5328 82 CH$LINK: PUBCHEM CID:5328
83 CH$NAME Unknown 83 CH$NAME Unknown
84 XCMS groupid (grpid): 12 84 XCMS groupid (grpid): 12
85 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.2 85 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2
86 PK$NUM_PEAK: 2 86 PK$NUM_PEAK: 2
87 PK$PEAK: m/z int. rel.int. 87 PK$PEAK: m/z int. rel.int.
88 112.050884246826 502873.46875 100 88 112.050884246826 502873.46875 100
89 126.53768157959 2499.31469726562 0.5 89 126.53768157959 2499.31469726562 0.5
90 90
98 AC$MASS_SPECTROMETRY: MS_TYPE MS2 98 AC$MASS_SPECTROMETRY: MS_TYPE MS2
99 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N 99 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
100 CH$LINK: PUBCHEM CID:5328 100 CH$LINK: PUBCHEM CID:5328
101 CH$NAME Unknown 101 CH$NAME Unknown
102 XCMS groupid (grpid): 12 102 XCMS groupid (grpid): 12
103 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.2 103 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2
104 PK$NUM_PEAK: 2 104 PK$NUM_PEAK: 2
105 PK$PEAK: m/z int. rel.int. 105 PK$PEAK: m/z int. rel.int.
106 112.050884246826 502873.46875 100 106 112.050884246826 502873.46875 100
107 126.53768157959 2499.31469726562 0.5 107 126.53768157959 2499.31469726562 0.5
108 108