Mercurial > repos > tomnl > mspurity_averagefragspectra

view test-data/createMSP_input_metadata.tsv @ 11:36f2d807c2b8 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit b6b8da66a6eef180ca8e333f98fc4b7575bac7b3
author tomnl
date Thu, 27 Jun 2019 12:32:08 -0400
parents b82a7c818839
children e0b1da3ed06b
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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
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