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view test-data/createMSP_input_metadata.tsv @ 2:d7c5fa406ea8 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 11:02:37 -0400
parents a141be614e76
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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