diff test-data/frag4feature_output.tsv @ 0:56cce1a90b73 draft

"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 14:26:04 -0500
parents
children 10e56e53668c
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/frag4feature_output.tsv	Wed Nov 27 14:26:04 2019 -0500
@@ -0,0 +1,324 @@
+"grpid"	"mz"	"mzmin"	"mzmax"	"rt"	"rtmin"	"rtmax"	"into"	"intf"	"maxo"	"maxf"	"i"	"sn"	"sample"	"cid"	"filename"	"inPurity"	"pid"	"precurMtchID"	"precurMtchScan"	"precurMtchRT"	"precurMtchMZ"	"precurMtchPPM"	"retentionTime"	"fileid"	"seqNum"
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+"12"	112.05085569128	112.050621032715	112.120460510254	67.634034	55.4140188	80.555406	36139265.8017591	133395720.51942	7426335.5	8522973.08164079	1	20.3803986860233	2	400	"LCMSMS_1.mzML"	1	1218	472	468	65.376156	112.050743103027	1.00479600749392	65.928894	2	472
+"14"	113.03541992282	113.034698486328	113.059997558594	83.441172	72.006432	95.851296	88462324.9597518	348004137.88132	18599380	22772249.3980656	1	27.431622141047	1	11	"LCMSMS_2.mzML"	1	499	604	600	81.93093	113.034736633301	6.04491512630164	82.463394	1	604
+"14"	113.035371704924	113.034713745117	113.059936523438	83.64567	72.171048	96.141564	92812020.095242	366177037.564437	20943314	23904502.6814248	1	27.9839052693883	2	402	"LCMSMS_1.mzML"	1	1321	596	594	81.344292	113.034736633301	5.61834418239318	81.70764	2	596
+"14"	113.035371704924	113.034713745117	113.059936523438	83.64567	72.171048	96.141564	92812020.095242	366177037.564437	20943314	23904502.6814248	1	27.9839052693883	2	402	"LCMSMS_1.mzML"	0.472133563046185	1380	667	666	90.601068	113.034713745117	5.8208310964319	90.871572	2	667
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+"17"	116.070557825043	116.010902404785	116.070907592773	47.814411	35.7440316	60.003786	130337063.119246	491415399.75458	27555850	32138223.0150013	1	24.6441102264885	2	404	"LCMSMS_1.mzML"	0.989376188689562	1055	277	276	41.0984136	116.070816040039	2.22463819204545	41.3688786	2	277
+"17"	116.070557825043	116.010902404785	116.070907592773	47.814411	35.7440316	60.003786	130337063.119246	491415399.75458	27555850	32138223.0150013	1	24.6441102264885	2	404	"LCMSMS_1.mzML"	1	1110	343	342	49.3156656	116.070823669434	2.29036885341395	49.586265	2	343
+"17"	116.070557825043	116.010902404785	116.070907592773	47.814411	35.7440316	60.003786	130337063.119246	491415399.75458	27555850	32138223.0150013	1	24.6441102264885	2	404	"LCMSMS_1.mzML"	1	1165	409	408	57.7060356	116.070785522461	1.96171554657148	57.976677	2	409
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+"47"	137.045566562938	136.940063476562	137.045700073242	127.214454	114.599184	134.305698	1915210414.20602	7166794961.02732	329832000	497541013.247428	1	34.3761130337665	2	425	"LCMSMS_1.mzML"	1	1577	903	900	121.840812	137.045669555664	0.751521765321877	122.29704	2	903
+"47"	137.045566562938	136.940063476562	137.045700073242	127.214454	114.599184	134.305698	1915210414.20602	7166794961.02732	329832000	497541013.247428	1	34.3761130337665	2	425	"LCMSMS_1.mzML"	1	1641	980	978	131.936568	137.045623779297	0.417498795184589	132.282558	2	980
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+"67"	149.026337703886	149.026229858398	149.026382446289	91.376562	78.998916	104.102922	1669137911.63194	6717727255.45554	353652704	429749452.797022	1	31.8010283688846	2	440	"LCMSMS_1.mzML"	0.835356522321461	1434	731	726	98.516814	149.026321411133	0.109328008331516	99.1614	2	731
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+"72"	153.040721562011	153.040328979492	153.127136230469	84.215802	71.233434	97.518552	378180516.546928	1464012428.05327	43489432	90324120.3805518	1	27.0389212210695	1	56	"LCMSMS_2.mzML"	1	548	663	660	89.6403	153.040344238281	2.46551196382807	90.100398	1	663
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+"840"	498.169196251216	498.168304443359	498.216522216797	81.344292	69.864534	93.704046	47195241.5238887	185121008.239345	9710354	12214248.0689462	1	17.5782472187331	2	778	"LCMSMS_1.mzML"	1	1372	657	654	89.058666	498.169708251953	1.02776474439097	89.521512	2	657
+"843"	499.250501059464	499.216003417969	499.255126953125	129.271086	116.806434	134.058318	55312967.4069412	179331694.489759	13120593	14382850.9535263	1	18.1627514816931	1	391	"LCMSMS_2.mzML"	1	778	939	936	126.186204	499.250396728516	0.208975150626037	126.64716	1	939
+"843"	499.250391260917	499.216522216797	499.254547119141	129.525558	116.993448	134.305698	60960211.430872	197064903.836068	13479257	15776334.7230698	1	17.5991745757	2	780	"LCMSMS_1.mzML"	1	1605	937	936	126.441198	499.250396728516	0.0109516161922676	126.711816	2	937