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view test-data/createMSP_input_metadata.tsv @ 13:4164de21d178 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit ee6b57a84748b56c26646f7c37feabcb87a25430
author tomnl
date Fri, 27 Sep 2019 09:27:10 -0400
parents a90832e6acb2
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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