Mercurial > repos > tomnl > mspurity_createmsp

annotate test-data/createMSP_input_metadata.tsv @ 8:736f8fd48db2 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit a1a069e7537aa4594974c74a08fb6e81e527203d
author tomnl
date Wed, 19 Jun 2019 09:22:35 -0400
parents df2efceff4cd
children 5dd61e94d70d
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df2efceff4cd planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
tomnl
parents:
diff changeset
1 grpid isotope MS$FOCUSED_ION: PRECURSOR_TYPE AC$CHROMATOGRAPHY: COLUMN_NAME AC$MASS_SPECTROMETRY: ION_MODE AC$MASS_SPECTROMETRY: MS_TYPE CH$LINK: INCHIKEY CH$LINK: PUBCHEM CH$NAME
df2efceff4cd planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
tomnl
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
df2efceff4cd planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
tomnl
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