Mercurial > repos > tomnl > mspurity_createmsp

diff test-data/createMSP_input_metadata.tsv @ 0:df2efceff4cd draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
author tomnl
date Fri, 24 May 2019 09:06:56 -0400
parents
children 5dd61e94d70d
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/createMSP_input_metadata.tsv	Fri May 24 09:06:56 2019 -0400
@@ -0,0 +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
+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