Mercurial > repos > tomnl > mspurity_frag4feature
diff test-data/createMSP_input_metadata.tsv @ 12:a62b102788eb draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
| author | tomnl |
|---|---|
| date | Fri, 13 Sep 2019 11:55:05 -0400 |
| parents | cdf48fd76e98 |
| children |
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--- a/test-data/createMSP_input_metadata.tsv Thu Jun 27 12:36:10 2019 -0400 +++ b/test-data/createMSP_input_metadata.tsv Fri Sep 13 11:55:05 2019 -0400 @@ -1,3 +1,3 @@ -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$NAME +grpid isotope adduct AC$CHROMATOGRAPHY: COLUMN_NAME AC$MASS_SPECTROMETRY: ION_MODE AC$MASS_SPECTROMETRY: MS_TYPE CH$LINK: INCHIKEY CH$LINK: PUBCHEM CH$NAME 8 [M+H]+ 165.078 Acclaim RSLC C18 2.2um 2.1x100mm Thermo POSITIVE MS2 VACCAVUAMIDAGB-UHFFFAOYSA-N CID:5328 SomeCompound 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