Mercurial > repos > computational-metabolomics > mspurity_createdatabase

annotate test-data/createMSP_input_metadata.tsv @ 9:751b7378a683 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
author computational-metabolomics
date Thu, 13 Jun 2024 11:39:21 +0000
parents f52287a06c02
children
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f52287a06c02 "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
f52287a06c02 "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
f52287a06c02 "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