Mercurial > repos > computational-metabolomics > mspurity_averagefragspectra

annotate test-data/createMSP_input_metadata.tsv @ 2:96fba93b4c8a draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
author computational-metabolomics
date Wed, 01 Apr 2020 11:05:00 -0400
parents 50eedf5ad217
children
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50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
1 grpid isotope adduct AC$CHROMATOGRAPHY: COLUMN_NAME AC$MASS_SPECTROMETRY: ION_MODE AC$MASS_SPECTROMETRY: MS_TYPE CH$LINK: INCHIKEY CH$LINK: PUBCHEM CH$NAME
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
2 8 [M+H]+ 165.078 Acclaim RSLC C18 2.2um 2.1x100mm Thermo POSITIVE MS2 VACCAVUAMIDAGB-UHFFFAOYSA-N CID:5328 SomeCompound
50eedf5ad217 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
3 12 [4][M]+ [M+NH4]+ 103.047 [M+H+NH3]+ 103.047 Acclaim RSLC C18 2.2um 2.1x100mm Thermo POSITIVE MS2 VACCAVUAMIDAGB-UHFFFAOYSA-N CID:5328 Unknown