Mercurial > repos > computational-metabolomics > mspurity_averagefragspectra

comparison test-data/createMSP_output_av_all_metadata.msp @ 0:50eedf5ad217 draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 13:35:22 -0500
parents
children 96fba93b4c8a
comparison
equal deleted inserted replaced
-1:000000000000 0:50eedf5ad217
1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+NH4]+
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
4 isotope [4][M]+
5 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
6 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
7 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
8 AC$MASS_SPECTROMETRY: MS_TYPE MS2
9 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
10 CH$LINK: PUBCHEM CID:5328
11 CH$NAME Unknown
12 XCMS groupid (grpid): 12
13 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
14 PK$NUM_PEAK: 2
15 PK$PEAK: m/z int. rel.int.
16 112.050884246826 502873.46875 100
17 126.53768157959 2499.31469726562 0.5
18
19 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+H+NH3]+
20 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
21 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
22 isotope [4][M]+
23 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H+NH3]+
24 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
25 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
26 AC$MASS_SPECTROMETRY: MS_TYPE MS2
27 CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
28 CH$LINK: PUBCHEM CID:5328
29 CH$NAME Unknown
30 XCMS groupid (grpid): 12
31 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
32 PK$NUM_PEAK: 2
33 PK$PEAK: m/z int. rel.int.
34 112.050884246826 502873.46875 100
35 126.53768157959 2499.31469726562 0.5
36