Mercurial > repos > gmat > isocor

view test-data/results.tsv @ 1:fa183805db31 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload"
author gmat
date Mon, 04 May 2020 11:38:09 -0400
parents 96f7617b4848
children
line wrap: on
line source

sample	metabolite	derivative	isotopologue	isotopic_inchi	area	corrected_area	isotopologue_fraction	residuum	mean_enrichment
Sample_1	Fum		0	/a(C4+0)	376000.0	379808.0494972019	0.41168665351703776	0.0	0.2897659902799015
Sample_1	Fum		1	/a(C1+1),(C3+0)	235000.0	236670.2675765585	0.2565348221938963	0.0	0.2897659902799015
Sample_1	Fum		2	/a(C2+1),(C2+0)	127000.0	124721.39583086275	0.13518969421410323	1.5800125112233282e-17	0.2897659902799015
Sample_1	Fum		3	/a(C3+1),(C1+0)	143000.0	142264.79335165164	0.15420556980234792	-3.1600250224466564e-17	0.2897659902799015
Sample_1	Fum		4	/a(C4+1)	40000.0	39101.348751418525	0.04238326027261486	0.0	0.2897659902799015
Sample_2	Fum		0	/a(C4+0)	376000.0	379808.0494972019	0.41168665351703776	0.0	0.2897659902799015
Sample_2	Fum		1	/a(C1+1),(C3+0)	235000.0	236670.2675765585	0.2565348221938963	0.0	0.2897659902799015
Sample_2	Fum		2	/a(C2+1),(C2+0)	127000.0	124721.39583086275	0.13518969421410323	1.5800125112233282e-17	0.2897659902799015
Sample_2	Fum		3	/a(C3+1),(C1+0)	143000.0	142264.79335165164	0.15420556980234792	-3.1600250224466564e-17	0.2897659902799015
Sample_2	Fum		4	/a(C4+1)	40000.0	39101.348751418525	0.04238326027261486	0.0	0.2897659902799015
Sample_1	OA		0	/a(C4+0)	0.0	0.0			
Sample_1	OA		1	/a(C1+1),(C3+0)	0.0	0.0			
Sample_1	OA		2	/a(C2+1),(C2+0)	0.0	0.0			
Sample_1	OA		3	/a(C3+1),(C1+0)	0.0	0.0			
Sample_1	OA		4	/a(C4+1)	0.0	0.0			
Sample_2	OA		0	/a(C4+0)	0.0	0.0			
Sample_2	OA		1	/a(C1+1),(C3+0)	0.0	0.0			
Sample_2	OA		2	/a(C2+1),(C2+0)	0.0	0.0			
Sample_2	OA		3	/a(C3+1),(C1+0)	0.0	0.0			
Sample_2	OA		4	/a(C4+1)	0.0	0.0			
Sample_1	aKG		0	/a(C5+0)	761000.0	770757.2822531819	0.5971059382536738	-1.9986617443107176e-07	0.15239309254478398
Sample_1	aKG		1	/a(C1+1),(C4+0)	95100.0	94408.21105160222	0.07313807438059411	-1.1232997022303625e-07	0.15239309254478398
Sample_1	aKG		2	/a(C2+1),(C3+0)	391000.0	387815.2020768239	0.3004405737538707	3.24340113523371e-05	0.15239309254478398
Sample_1	aKG		3	/a(C3+1),(C2+0)	39300.0	37840.9710506128	0.029315413611861445	1.0996123584802932e-05	0.15239309254478398
Sample_1	aKG		4	/a(C4+1),(C1+0)	0.0	0.0	0.0	-0.003157788575981497	0.15239309254478398
Sample_1	aKG		5	/a(C5+1)	0.0	0.0	0.0	-0.00030802561931763875	0.15239309254478398
Sample_2	aKG		0	/a(C5+0)	761000.0	770757.2822531819	0.5971059382536738	-1.9986617443107176e-07	0.15239309254478398
Sample_2	aKG		1	/a(C1+1),(C4+0)	95100.0	94408.21105160222	0.07313807438059411	-1.1232997022303625e-07	0.15239309254478398
Sample_2	aKG		2	/a(C2+1),(C3+0)	391000.0	387815.2020768239	0.3004405737538707	3.24340113523371e-05	0.15239309254478398
Sample_2	aKG		3	/a(C3+1),(C2+0)	39300.0	37840.9710506128	0.029315413611861445	1.0996123584802932e-05	0.15239309254478398
Sample_2	aKG		4	/a(C4+1),(C1+0)	0.0	0.0	0.0	-0.003157788575981497	0.15239309254478398
Sample_2	aKG		5	/a(C5+1)	0.0	0.0	0.0	-0.00030802561931763875	0.15239309254478398
Sample_1	G3P		0	/a(C3+0)	715000.0	720817.843203928	0.5037179457196655	-8.142070347386684e-17	0.2307972956362909
Sample_1	G3P		1	/a(C1+1),(C2+0)	557000.0	560128.1627924398	0.3914256703849595	8.142070347386684e-17	0.2307972956362909
Sample_1	G3P		2	/a(C2+1),(C1+0)	24800.0	19465.731702013378	0.013602935162211748	-5.088793967116678e-17	0.2307972956362909
Sample_1	G3P		3	/a(C3+1)	133000.0	130583.22551280692	0.09125344873316321	1.2213105521080026e-16	0.2307972956362909
Sample_2	G3P		0	/a(C3+0)	715000.0	720817.843203928	0.5037179457196655	-8.142070347386684e-17	0.2307972956362909
Sample_2	G3P		1	/a(C1+1),(C2+0)	557000.0	560128.1627924398	0.3914256703849595	8.142070347386684e-17	0.2307972956362909
Sample_2	G3P		2	/a(C2+1),(C1+0)	24800.0	19465.731702013378	0.013602935162211748	-5.088793967116678e-17	0.2307972956362909
Sample_2	G3P		3	/a(C3+1)	133000.0	130583.22551280692	0.09125344873316321	1.2213105521080026e-16	0.2307972956362909
Sample_1	2/3PG		0	/a(C3+0)	1430000.0	1441469.8983039188	0.26951520374142846	0.0	0.350613297990272
Sample_1	2/3PG		1	/a(C1+1),(C2+0)	2920000.0	2940779.0438875123	0.5498447550687304	0.0	0.350613297990272
Sample_1	2/3PG		2	/a(C2+1),(C1+0)	226000.0	213534.01511096465	0.03992498466743767	1.0898270157923124e-17	0.350613297990272
Sample_1	2/3PG		3	/a(C3+1)	765000.0	752597.6842841837	0.1407150565224034	2.1796540315846248e-17	0.350613297990272
Sample_2	2/3PG		0	/a(C3+0)	1430000.0	1441469.8983039188	0.26951520374142846	0.0	0.350613297990272
Sample_2	2/3PG		1	/a(C1+1),(C2+0)	2920000.0	2940779.0438875123	0.5498447550687304	0.0	0.350613297990272
Sample_2	2/3PG		2	/a(C2+1),(C1+0)	226000.0	213534.01511096465	0.03992498466743767	1.0898270157923124e-17	0.350613297990272
Sample_2	2/3PG		3	/a(C3+1)	765000.0	752597.6842841837	0.1407150565224034	2.1796540315846248e-17	0.350613297990272
Sample_1	E4P		0	/a(C4+0)	854.0	863.1453281237473	0.041336917027350754	2.4329549962951284e-14	0.3817239095188967
Sample_1	E4P		1	/a(C1+1),(C3+0)	10200.0	10307.12055255345	0.4936185983859252	-1.0461978931437058e-14	0.3817239095188967
Sample_1	E4P		2	/a(C2+1),(C2+0)	7760.0	7810.814463659301	0.37406793373042024	1.508268629282176e-14	0.3817239095188967
Sample_1	E4P		3	/a(C3+1),(C1+0)	1730.0	1644.6719684418108	0.0787650311963941	-2.3299698911887947e-14	0.3817239095188967
Sample_1	E4P		4	/a(C4+1)	320.0	254.98554081254488	0.012211519659909676	3.423846073733581e-14	0.3817239095188967
Sample_2	E4P		0	/a(C4+0)	854.0	863.1453281237473	0.041336917027350754	2.4329549962951284e-14	0.3817239095188967
Sample_2	E4P		1	/a(C1+1),(C3+0)	10200.0	10307.12055255345	0.4936185983859252	-1.0461978931437058e-14	0.3817239095188967
Sample_2	E4P		2	/a(C2+1),(C2+0)	7760.0	7810.814463659301	0.37406793373042024	1.508268629282176e-14	0.3817239095188967
Sample_2	E4P		3	/a(C3+1),(C1+0)	1730.0	1644.6719684418108	0.0787650311963941	-2.3299698911887947e-14	0.3817239095188967
Sample_2	E4P		4	/a(C4+1)	320.0	254.98554081254488	0.012211519659909676	3.423846073733581e-14	0.3817239095188967
Sample_3	Fum	TMS	0	/a(C4+0)	376000.0	425785.0538505561	0.45766573056460497	0.0	0.2626278340043467
Sample_3	Fum	TMS	1	/a(C1+1),(C3+0)	235000.0	229433.5002431335	0.24661234478564592	-3.1600250224466564e-17	0.2626278340043467
Sample_3	Fum	TMS	2	/a(C2+1),(C2+0)	127000.0	105318.33031467753	0.11320404544361702	-3.1600250224466564e-17	0.2626278340043467
Sample_3	Fum	TMS	3	/a(C3+1),(C1+0)	143000.0	141951.9567793512	0.15258061648002147	3.1600250224466564e-17	0.2626278340043467
Sample_3	Fum	TMS	4	/a(C4+1)	40000.0	27851.853810968023	0.029937262726110622	0.0	0.2626278340043467
Sample_3	OA	TMS	0	/a(C4+0)	0.0	0.0			
Sample_3	OA	TMS	1	/a(C1+1),(C3+0)	0.0	0.0			
Sample_3	OA	TMS	2	/a(C2+1),(C2+0)	0.0	0.0			
Sample_3	OA	TMS	3	/a(C3+1),(C1+0)	0.0	0.0			
Sample_3	OA	TMS	4	/a(C4+1)	0.0	0.0			
Sample_3	aKG	TMS	0	/a(C5+0)	761000.0	864080.4383954712	0.6634102607174354	-1.4215099326884681e-05	0.1302868347875265
Sample_3	aKG	TMS	1	/a(C1+1),(C4+0)	95100.0	33111.70372452174	0.02542198969516514	-7.027619573886684e-05	0.1302868347875265
Sample_3	aKG	TMS	2	/a(C2+1),(C3+0)	391000.0	400501.8154913149	0.3074910645197312	0.0005087109208496222	0.1302868347875265
Sample_3	aKG	TMS	3	/a(C3+1),(C2+0)	39300.0	4788.818975572151	0.003676685067668318	0.0011821047313132886	0.1302868347875265
Sample_3	aKG	TMS	4	/a(C4+1),(C1+0)	0.0	0.0	0.0	-0.013225164964720594	0.1302868347875265
Sample_3	aKG	TMS	5	/a(C5+1)	0.0	0.0	0.0	-0.000751685958158175	0.1302868347875265
Sample_3	G3P	TMS	0	/a(C3+0)	715000.0	806222.8908729891	0.5421097940219233	0.0011462823123024992	0.20893939381005114
Sample_3	G3P	TMS	1	/a(C1+1),(C2+0)	557000.0	555357.5466204376	0.37342621825203837	0.002864378095056404	0.20893939381005114
Sample_3	G3P	TMS	2	/a(C2+1),(C1+0)	24800.0	0.0	0.0	-0.03321751751634703	0.20893939381005114
Sample_3	G3P	TMS	3	/a(C3+1)	133000.0	125614.40709996362	0.08446398772603834	-2.6150701541736555e-12	0.20893939381005114
Sample_3	2/3PG	TMS	0	/a(C3+0)	1430000.0	1613070.9343452677	0.2934931923774996	0.0004794245823734611	0.3239815179271314
Sample_3	2/3PG	TMS	1	/a(C1+1),(C2+0)	2920000.0	3153601.731582657	0.5737879345430535	0.0011960645935207325	0.3239815179271314
Sample_3	2/3PG	TMS	2	/a(C2+1),(C1+0)	226000.0	0.0	0.0	-0.01388900414166337	0.3239815179271314
Sample_3	2/3PG	TMS	3	/a(C3+1)	765000.0	729437.5548178032	0.1327188730794469	1.6153633993476813e-12	0.3239815179271314
Sample_3	E4P	TMS	0	/a(C4+0)	854.0	967.700772009107	0.046150526549923535	-2.9138586415226663e-06	0.3493645351728113
Sample_3	E4P	TMS	1	/a(C1+1),(C3+0)	10200.0	11473.616488166983	0.5471871653687257	-1.4649378122356719e-05	0.3493645351728113
Sample_3	E4P	TMS	2	/a(C2+1),(C2+0)	7760.0	7752.336450775334	0.369715948921533	0.00010602215694356356	0.3493645351728113
Sample_3	E4P	TMS	3	/a(C3+1),(C1+0)	1730.0	774.7044932023791	0.036946359159817824	0.000251776357076686	0.3493645351728113
Sample_3	E4P	TMS	4	/a(C4+1)	320.0	0.0	0.0	-0.002903094538807673	0.3493645351728113