Mercurial > repos > computational-metabolomics > mspurity_dimspredictpuritysingle

view test-data/spectralMatching_matched_results.tsv @ 5:067566eef56f draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit b1b879e29d5d6c97fdc3636aa6e900ad03695f9e"
author computational-metabolomics
date Fri, 13 Nov 2020 09:45:33 +0000
parents e96082a25ff0
children 090775983be7
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"pid"	"grpid"	"mz"	"mzmin"	"mzmax"	"rt"	"rtmin"	"rtmax"	"npeaks"	"sample"	"LCMSMS_2"	"LCMSMS_1"	"LCMS_2"	"LCMS_1"	"grp_name"	"lpid"	"mid"	"dpc"	"rdpc"	"cdpc"	"mcount"	"allcount"	"mpercent"	"library_rt"	"query_rt"	"rtdiff"	"library_precursor_mz"	"query_precursor_mz"	"library_precursor_ion_purity"	"query_precursor_ion_purity"	"library_accession"	"library_precursor_type"	"library_entry_name"	"inchikey"	"library_source_name"	"library_compound_name"	"query_entry_name"
1663	14	113.035283604395	113.035156497997	113.03541992282	80.50932	77.16429	83.64567	4	4	88462324.9597518	92812020.095242	77298864.2688328	77198465.9156761	"M113T81"	56653	1	0.942265461847349	0.996860823822942	0.753812369477879	1	4	0.25	NA	80.50932	NA	"113.03508"	113.035283604395	NA	1	"PR100037"	"[M+H]+"	"Uracil"	"ISAKRJDGNUQOIC-UHFFFAOYSA-N"	"massbank"	"Uracil"	NA
1664	14	113.035283604395	113.035156497997	113.03541992282	80.50932	77.16429	83.64567	4	4	88462324.9597518	92812020.095242	77298864.2688328	77198465.9156761	"M113T81"	56653	2	0.942265461847349	0.996860823822942	0.753812369477879	1	4	0.25	NA	80.50932	NA	"113.03508"	113.035283604395	NA	1	"PR100037"	"[M+H]+"	"Uracil"	"ISAKRJDGNUQOIC-UHFFFAOYSA-N"	"massbank"	"Uracil"	NA