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view test-data/combineAnnotations_input_probmetab.tsv @ 10:da7ae20b5838 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit f10386dee95f3b1fbc8d1eeec52d450381ba89c5
author computational-metabolomics
date Fri, 13 Sep 2024 12:25:09 +0000
parents ab65999a5430
children
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name	namecustom	mz	mzmin	mzmax	rt	rtmin	rtmax	npeaks	BLANK.P.WAX.2.AMD.0.LC.MS.POSITIVE	ANIMAL.P.WAX.2.AMD.0.LC.MS.POSITIVE	ANIMAL.P.WAX.2.AMD.0.LC.MSMS.POSITIVE	isotopes	adduct	pcgroup	propmz	mpc	proba
M116T48		104.106973271895	104.106955287478	104.106991256313	359.862889	359.826504	359.899274	2	0	0	2	[2][M]+		22	NA	NA	NA
M107T71		104.107030464189	104.106984676963	104.107042846235	371.788312	370.845046	376.205158	3	0	3	0	[1][M]+		21	NA	NA	NA
M108T47		104.992236979634	104.992192750892	104.99227099396	459.515063	456.526458	463.963424	6	0	5	1		[M+Na]+ 82.003	3	NA	NA	NA
M110T48		105.089907268842	105.089885488134	105.089975689328	175.613778	173.474062	181.67533	3	0	1	2			2	NA	NA	NA
M111T91		105.11025140006	105.110231257297	105.110271542824	359.862889	359.826504	359.899274	2	0	0	2	[2][M+1]+		22	NA	NA	NA
M112T55		105.110283962945	105.110239712615	105.110299928917	371.788312	370.845046	376.205158	3	0	3	0	[1][M+1]+		21	NA	NA	NA
M113T41		110.034674397147	110.034639940416	110.034699261062	442.404701	436.574584	444.17666	4	0	4	0			9	NA	NA	NA
M113T84		113.070745331511	113.070718897466	113.070777260971	109.38458	108.295648	113.605798	6	0	4	2			225	NA	NA	NA
M115T45		113.132038869213	113.132002009919	113.132085865821	34.4908844	33.8765988	35.138902	4	0	2	2			1	NA	NA	NA
M116T48		112.999616555967	112.999581977151	112.999651134783	463.493504	462.327586	464.659422	2	0	0	2			431	NA	NA	NA
M117T48		116.000903341961	115.998346142218	116.000963108016	35.1889595	34.9201112	36.6416092	8	0	4	2			1	NA	NA	NA
M118T48		119.085211610685	119.08252850984	119.08530671848	39.0737754	35.959209	45.9382142	16	5	5	1			1	118.077386610685	cpd:C14395;cpd:C19549	0.512;0.488
M119T48		121.028174706077	121.028124729155	121.028217124878	35.1219624	33.876746	37.3323522	6	0	4	2			1	NA	NA	NA
M120T43		121.100892266604	121.100863233399	121.100910202317	36.1032512	35.959209	37.6828536	3	0	1	2			1	NA	NA	NA
M121T41		124.03919990525	124.039132829123	124.039264850136	203.05685	195.713784	207.195788	7	0	5	2	[3][M]+		7	123.03192390525	cpd:C00253;cpd:C06813;cpd:C10164;cpd:C07446	0.283;0.242;0.24;0.235
M121T71		124.897102002773	124.897045831144	124.897161445541	78.951638	77.505502	80.899414	7	0	5	2			286	NA	NA	NA
M122T45		125.0424696643	125.036088730982	125.042510820886	203.05685	195.713784	207.195788	9	0	5	2	[3][M+1]+		7	NA	NA	NA