Mercurial > repos > computational-metabolomics > mspurity_createmsp

diff test-data/spectralMatching_matched_results.tsv @ 6:d25273689e04 draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
author computational-metabolomics
date Thu, 04 Mar 2021 12:31:13 +0000
parents 35898942bfbb
children
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--- a/test-data/spectralMatching_matched_results.tsv	Fri Nov 13 10:10:53 2020 +0000
+++ b/test-data/spectralMatching_matched_results.tsv	Thu Mar 04 12:31:13 2021 +0000
@@ -1,3 +1,3 @@
 "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
+1665	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	0.945232713864488	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
+1666	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	0.945232713864488	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