Mercurial > repos > computational-metabolomics > mspurity_filterfragspectra
comparison test-data/createMSP_output_av_all_metadata.msp @ 6:cc0f8ddad4a8 draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
author | computational-metabolomics |
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date | Thu, 04 Mar 2021 12:28:18 +0000 |
parents | e94e94d8441f |
children | a8842e5e75a7 |
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5:31920dd28862 | 6:cc0f8ddad4a8 |
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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 |