Mercurial > repos > gmat > isocor
diff test-data/results.tsv @ 1:fa183805db31 draft default tip
"planemo upload"
| author | gmat |
|---|---|
| date | Mon, 04 May 2020 11:38:09 -0400 |
| parents | 96f7617b4848 |
| children |
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--- a/test-data/results.tsv Mon May 27 03:33:36 2019 -0400 +++ b/test-data/results.tsv Mon May 04 11:38:09 2020 -0400 @@ -1,89 +1,89 @@ -sample metabolite derivative isotopologue area corrected_area isotopologue_fraction residuum mean_enrichment -Sample_1 Fum 0 376000.0 379808.0494972019 0.41168665351703776 0.0 0.2897659902799015 -Sample_1 Fum 1 235000.0 236670.2675765585 0.2565348221938963 0.0 0.2897659902799015 -Sample_1 Fum 2 127000.0 124721.39583086275 0.13518969421410323 1.5800125112233282e-17 0.2897659902799015 -Sample_1 Fum 3 143000.0 142264.79335165164 0.15420556980234792 -3.1600250224466564e-17 0.2897659902799015 -Sample_1 Fum 4 40000.0 39101.348751418525 0.04238326027261486 0.0 0.2897659902799015 -Sample_2 Fum 0 376000.0 379808.0494972019 0.41168665351703776 0.0 0.2897659902799015 -Sample_2 Fum 1 235000.0 236670.2675765585 0.2565348221938963 0.0 0.2897659902799015 -Sample_2 Fum 2 127000.0 124721.39583086275 0.13518969421410323 1.5800125112233282e-17 0.2897659902799015 -Sample_2 Fum 3 143000.0 142264.79335165164 0.15420556980234792 -3.1600250224466564e-17 0.2897659902799015 -Sample_2 Fum 4 40000.0 39101.348751418525 0.04238326027261486 0.0 0.2897659902799015 -Sample_1 OA 0 0.0 0.0 -Sample_1 OA 1 0.0 0.0 -Sample_1 OA 2 0.0 0.0 -Sample_1 OA 3 0.0 0.0 -Sample_1 OA 4 0.0 0.0 -Sample_2 OA 0 0.0 0.0 -Sample_2 OA 1 0.0 0.0 -Sample_2 OA 2 0.0 0.0 -Sample_2 OA 3 0.0 0.0 -Sample_2 OA 4 0.0 0.0 -Sample_1 aKG 0 761000.0 770757.2822531819 0.5971059382536738 -1.9986617443107176e-07 0.15239309254478398 -Sample_1 aKG 1 95100.0 94408.21105160222 0.07313807438059411 -1.1232997022303625e-07 0.15239309254478398 -Sample_1 aKG 2 391000.0 387815.2020768239 0.3004405737538707 3.24340113523371e-05 0.15239309254478398 -Sample_1 aKG 3 39300.0 37840.9710506128 0.029315413611861445 1.0996123584802932e-05 0.15239309254478398 -Sample_1 aKG 4 0.0 0.0 0.0 -0.003157788575981497 0.15239309254478398 -Sample_1 aKG 5 0.0 0.0 0.0 -0.00030802561931763875 0.15239309254478398 -Sample_2 aKG 0 761000.0 770757.2822531819 0.5971059382536738 -1.9986617443107176e-07 0.15239309254478398 -Sample_2 aKG 1 95100.0 94408.21105160222 0.07313807438059411 -1.1232997022303625e-07 0.15239309254478398 -Sample_2 aKG 2 391000.0 387815.2020768239 0.3004405737538707 3.24340113523371e-05 0.15239309254478398 -Sample_2 aKG 3 39300.0 37840.9710506128 0.029315413611861445 1.0996123584802932e-05 0.15239309254478398 -Sample_2 aKG 4 0.0 0.0 0.0 -0.003157788575981497 0.15239309254478398 -Sample_2 aKG 5 0.0 0.0 0.0 -0.00030802561931763875 0.15239309254478398 -Sample_1 G3P 0 715000.0 720817.843203928 0.5037179457196655 -8.142070347386684e-17 0.2307972956362909 -Sample_1 G3P 1 557000.0 560128.1627924398 0.3914256703849595 8.142070347386684e-17 0.2307972956362909 -Sample_1 G3P 2 24800.0 19465.731702013378 0.013602935162211748 -5.088793967116678e-17 0.2307972956362909 -Sample_1 G3P 3 133000.0 130583.22551280692 0.09125344873316321 1.2213105521080026e-16 0.2307972956362909 -Sample_2 G3P 0 715000.0 720817.843203928 0.5037179457196655 -8.142070347386684e-17 0.2307972956362909 -Sample_2 G3P 1 557000.0 560128.1627924398 0.3914256703849595 8.142070347386684e-17 0.2307972956362909 -Sample_2 G3P 2 24800.0 19465.731702013378 0.013602935162211748 -5.088793967116678e-17 0.2307972956362909 -Sample_2 G3P 3 133000.0 130583.22551280692 0.09125344873316321 1.2213105521080026e-16 0.2307972956362909 -Sample_1 2/3PG 0 1430000.0 1441469.8983039188 0.26951520374142846 0.0 0.350613297990272 -Sample_1 2/3PG 1 2920000.0 2940779.0438875123 0.5498447550687304 0.0 0.350613297990272 -Sample_1 2/3PG 2 226000.0 213534.01511096465 0.03992498466743767 1.0898270157923124e-17 0.350613297990272 -Sample_1 2/3PG 3 765000.0 752597.6842841837 0.1407150565224034 2.1796540315846248e-17 0.350613297990272 -Sample_2 2/3PG 0 1430000.0 1441469.8983039188 0.26951520374142846 0.0 0.350613297990272 -Sample_2 2/3PG 1 2920000.0 2940779.0438875123 0.5498447550687304 0.0 0.350613297990272 -Sample_2 2/3PG 2 226000.0 213534.01511096465 0.03992498466743767 1.0898270157923124e-17 0.350613297990272 -Sample_2 2/3PG 3 765000.0 752597.6842841837 0.1407150565224034 2.1796540315846248e-17 0.350613297990272 -Sample_1 E4P 0 854.0 863.1453281237473 0.041336917027350754 2.4329549962951284e-14 0.3817239095188967 -Sample_1 E4P 1 10200.0 10307.12055255345 0.4936185983859252 -1.0461978931437058e-14 0.3817239095188967 -Sample_1 E4P 2 7760.0 7810.814463659301 0.37406793373042024 1.508268629282176e-14 0.3817239095188967 -Sample_1 E4P 3 1730.0 1644.6719684418108 0.0787650311963941 -2.3299698911887947e-14 0.3817239095188967 -Sample_1 E4P 4 320.0 254.98554081254488 0.012211519659909676 3.423846073733581e-14 0.3817239095188967 -Sample_2 E4P 0 854.0 863.1453281237473 0.041336917027350754 2.4329549962951284e-14 0.3817239095188967 -Sample_2 E4P 1 10200.0 10307.12055255345 0.4936185983859252 -1.0461978931437058e-14 0.3817239095188967 -Sample_2 E4P 2 7760.0 7810.814463659301 0.37406793373042024 1.508268629282176e-14 0.3817239095188967 -Sample_2 E4P 3 1730.0 1644.6719684418108 0.0787650311963941 -2.3299698911887947e-14 0.3817239095188967 -Sample_2 E4P 4 320.0 254.98554081254488 0.012211519659909676 3.423846073733581e-14 0.3817239095188967 -Sample_3 Fum TMS 0 376000.0 425785.0538505561 0.45766573056460497 0.0 0.2626278340043467 -Sample_3 Fum TMS 1 235000.0 229433.5002431335 0.24661234478564592 -3.1600250224466564e-17 0.2626278340043467 -Sample_3 Fum TMS 2 127000.0 105318.33031467753 0.11320404544361702 -3.1600250224466564e-17 0.2626278340043467 -Sample_3 Fum TMS 3 143000.0 141951.9567793512 0.15258061648002147 3.1600250224466564e-17 0.2626278340043467 -Sample_3 Fum TMS 4 40000.0 27851.853810968023 0.029937262726110622 0.0 0.2626278340043467 -Sample_3 OA TMS 0 0.0 0.0 -Sample_3 OA TMS 1 0.0 0.0 -Sample_3 OA TMS 2 0.0 0.0 -Sample_3 OA TMS 3 0.0 0.0 -Sample_3 OA TMS 4 0.0 0.0 -Sample_3 aKG TMS 0 761000.0 864080.4383954712 0.6634102607174354 -1.4215099326884681e-05 0.1302868347875265 -Sample_3 aKG TMS 1 95100.0 33111.70372452174 0.02542198969516514 -7.027619573886684e-05 0.1302868347875265 -Sample_3 aKG TMS 2 391000.0 400501.8154913149 0.3074910645197312 0.0005087109208496222 0.1302868347875265 -Sample_3 aKG TMS 3 39300.0 4788.818975572151 0.003676685067668318 0.0011821047313132886 0.1302868347875265 -Sample_3 aKG TMS 4 0.0 0.0 0.0 -0.013225164964720594 0.1302868347875265 -Sample_3 aKG TMS 5 0.0 0.0 0.0 -0.000751685958158175 0.1302868347875265 -Sample_3 G3P TMS 0 715000.0 806222.8908729891 0.5421097940219233 0.0011462823123024992 0.20893939381005114 -Sample_3 G3P TMS 1 557000.0 555357.5466204376 0.37342621825203837 0.002864378095056404 0.20893939381005114 -Sample_3 G3P TMS 2 24800.0 0.0 0.0 -0.03321751751634703 0.20893939381005114 -Sample_3 G3P TMS 3 133000.0 125614.40709996362 0.08446398772603834 -2.6150701541736555e-12 0.20893939381005114 -Sample_3 2/3PG TMS 0 1430000.0 1613070.9343452677 0.2934931923774996 0.0004794245823734611 0.3239815179271314 -Sample_3 2/3PG TMS 1 2920000.0 3153601.731582657 0.5737879345430535 0.0011960645935207325 0.3239815179271314 -Sample_3 2/3PG TMS 2 226000.0 0.0 0.0 -0.01388900414166337 0.3239815179271314 -Sample_3 2/3PG TMS 3 765000.0 729437.5548178032 0.1327188730794469 1.6153633993476813e-12 0.3239815179271314 -Sample_3 E4P TMS 0 854.0 967.700772009107 0.046150526549923535 -2.9138586415226663e-06 0.3493645351728113 -Sample_3 E4P TMS 1 10200.0 11473.616488166983 0.5471871653687257 -1.4649378122356719e-05 0.3493645351728113 -Sample_3 E4P TMS 2 7760.0 7752.336450775334 0.369715948921533 0.00010602215694356356 0.3493645351728113 -Sample_3 E4P TMS 3 1730.0 774.7044932023791 0.036946359159817824 0.000251776357076686 0.3493645351728113 -Sample_3 E4P TMS 4 320.0 0.0 0.0 -0.002903094538807673 0.3493645351728113 +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