diff test-data/metabolite_input_dataset_01fhl.tsv @ 1:ec9ee8edb84d draft

Initial upload of 21.6.10 release.
author malex
date Fri, 18 Jun 2021 20:23:19 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/metabolite_input_dataset_01fhl.tsv	Fri Jun 18 20:23:19 2021 +0000
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+MetName	C3	C4	C6	C7	C8	H2	H3	H4	H6	H7
+SM (OH) C16:1	6.95846673129538	7.1800504853914	6.65089770421386	6.73829673824932	7.14864217744605	6.48706495432181	6.81929080658822	6.5131169207246	6.88465648495991	6.51355640821631
+SM (OH) C22:1	6.36960272782755	4.67605468182963	3.89275851386582	5.6506839680711	6.07250112433358	4.83453659684586	6.62271389037417	5.12309231607163	4.88194241232702	6.48935099887241
+SM (OH) C22:2	6.23851485033635	5.75130016521753	5.71245656878967	5.86820516359616	5.95428799828927	6.21076710821743	6.63164681470391	6.03556737319001	5.62435030015912	6.72875140403811
+SM (OH) C24:1	3.43024136741273	3.21348434207677	2.44620507062364	3.36827320860704	2.81916884679609	2.85359239556238	4.76077714483381	2.62199484325075	2.82849384580793	4.06473180046185
+SM C16:0	10.6476085221437	10.9788025196573	10.4794540999338	10.5590156332309	11.0618278614471	10.6808835808216	10.2698294521877	10.0389699787161	10.6344972632608	10.4428449599942
+SM C16:1	5.65512585519106	6.09844164547855	5.72199095804131	5.53441441136827	6.34515318735126	4.9907586603925	5.09114469455153	4.89736307426367	5.84775479148237	4.59546295640271
+SM C18:0	14.804704636315	14.7818941204991	14.3837631253151	14.7400117204916	14.8529616951736	14.2372188440092	14.7180066370474	14.41594731304	14.4223548274458	14.4193593847333
+SM C18:1	11.6131360259059	11.8184816403365	11.4468625150584	11.3817800615031	11.7895323738371	9.21707313881965	11.1209345157807	10.9312371374899	11.4173001637809	8.80537788340743
+SM C22:3	4.27754765577564	4.96743629792191	3.95650818686257	3.84530303228769	4.365207560634	3.81058706886791	4.07887269888666	4.51686788946993	3.18325763897184	2.95075041653883
+SM C24:0	10.2087279052365	9.54972934204238	9.1972716721387	9.84384802504913	9.85309602811181	10.0563724252627	10.3396996388108	9.67337235593528	9.38889432378224	10.6206968335474
+SM C24:1	11.3819008317426	10.3991844469889	10.6331180518274	11.0215124301427	10.7864751646997	11.2409509160098	11.6485200209366	11.2467691846512	10.5390946271671	11.7740186657534
+SM C26:1	4.47323014550858	3.79155440803156	2.8958673368387	3.68756331517826	3.12224946015234	3.81058706886791	5.3818371065368	4.70199156352853	3.18325763897184	5.23786268591625
+C14:1	1.90372905574484	3.01531589666531	2.77635993070759	2.56326729392677	2.05854378399421	2.47247326630949	1.69796103776332	2.0209079602193	3.38658926855785	1.82608318421601
+C16:1	3.85971990772207	5.13992891966075	4.58719458970023	4.98184525470585	4.81102978188915	4.91471909715626	3.94666821008284	3.86100000762634	5.20781250246955	3.51209848167091
+C16:1-OH	0.47638757699298	0.57916678250677	0.790152933227721	0	0.466315888944051	0.0725841605033111	0.607156731411901	0.982123544375081	0.557786404063402	1.46396321394236
+C18:1	5.63446157833408	6.77962541284516	6.08201723956916	6.61737717183026	6.37835155858387	6.96699200564673	5.76034314831723	5.39659123663439	6.68798914468737	5.61001170562523
+C18:2	1.14097643617832	2.54766359052612	2.14957436628603	3.15469566774252	2.05854378399421	2.98893105452364	1.77074037366113	1.79851551036287	2.24278126383768	1.70586430884344
+C2	10.6346130871483	11.4792756973952	10.8004757733455	11.0510208055587	10.8351759464729	11.1627368629191	10.0623019148415	9.53168816620479	11.3014827589217	10.024990692904
+lysoPC a C16:0	11.5880759483709	12.21546385979	11.5240788364834	11.9416692826647	11.9278750667423	11.7386403521973	11.0329808628316	11.2026449108501	11.9191306350123	10.820069527346
+lysoPC a C16:1	5.81982717650267	6.55920828567238	5.6135042662717	6.34710790288751	5.87286413963452	5.81737290415692	4.97054787512389	5.81739170790697	6.24100507657793	5.07495930402769
+lysoPC a C17:0	4.54049735927662	4.98763432629629	4.16099257427173	4.9278642164777	4.69073343392657	4.83453659684586	3.89046744810601	3.9204370719007	4.80710702038907	4.56535439446216
+lysoPC a C18:0	9.96577877575169	10.7330798990338	9.93838338439439	10.3718663685099	10.5184937998429	10.2591331928169	9.50405434036096	9.59835796527929	10.3645723450086	9.21796631374973
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+lysoPC a C20:4	8.34586642622953	8.8177246371354	8.05595348397595	8.77687780691629	8.38374873734246	8.53534611491851	7.69941814754077	7.92149612488315	8.58530945263645	7.30171703367797
+lysoPC a C24:0	6.41281441404821	6.57275103199988	6.22989487773846	6.32622492005708	6.6741318287174	6.74132134614848	6.32530039756654	5.86530396530808	6.21931960405113	6.16205477633622
+lysoPC a C28:1	4.51840970678485	5.2105230075813	4.2409142154206	4.64598318286001	4.79164773194216	3.72748399898629	4.71166842233506	4.03291834548148	4.74838116573139	4.14718246425106
+PC aa C28:1	4.42664466135458	5.00755842474458	4.70598212528818	4.50657748657839	4.8676940293333	4.63643210921429	4.41823224719915	4.05980705213465	4.86358657330826	4.10651088858442
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+PC aa C32:0	16.660187314546	16.4562282710205	16.72704338255	16.5515784606591	16.6374329052892	15.9150613007368	16.6976066747796	16.5760373470361	16.2783982506873	16.0950640584861
+PC aa C32:1	13.2117660710913	13.3517171658754	13.4899952693283	13.1057591402553	13.3979645693068	12.7021356109671	12.9693119639488	12.9628022913314	13.289678702077	12.260703396076
+PC aa C32:2	6.21778578120512	6.92930089235388	5.90059966642884	6.62879757245815	6.8214960948594	6.51330039647609	6.22858153840024	5.75094390583862	6.88465648495991	6.37070503230831
+PC aa C32:3	3.24174660794036	3.50126103750415	3.82630577822928	2.0696012931461	3.60850969256202	2.85359239556238	2.90152793606423	3.10414716722235	3.69251403873466	2.28489662926051
+PC aa C34:1	17.3482801348997	17.2697424043137	17.5652488031555	17.281551756742	17.3733678790039	17.1782389138374	17.3249327413636	17.2178485069814	17.2191444930015	17.0472662758269
+PC aa C34:2	12.867526376373	12.9260665108383	13.1402753932729	12.8926380149395	13.1255813792488	13.042243024518	12.7104640701092	12.7659255437697	13.008943898968	12.4583001065121
+PC aa C34:3	7.50688089810792	7.70802091052265	7.97427219327417	7.64427090805239	7.90705599860729	7.61124462068559	7.31434585330359	7.44848585302473	7.80001491097802	6.8414467370492
+PC aa C34:4	5.92576945796262	6.10776603152125	6.53640525030572	5.81929342026743	6.31117505648562	5.43481152351698	5.45383299883998	5.60816625976222	6.16741985415038	5.00887659759232
+PC aa C36:0	8.01184760830016	7.46076939107656	7.56792017649967	8.4153351820588	8.04385547212096	7.20301981258446	8.04886205778774	8.12265963509442	7.63759051102111	7.97787674571049
+PC aa C36:1	15.4788239149358	14.8937127748719	15.3886653021381	15.3902291678761	15.2382220747345	15.2345312940907	15.7585859859547	15.5618014052987	14.9613795068689	15.3907896261773
+PC aa C36:2	13.9975394416348	13.7328213860519	14.1323715327969	13.9046937962363	13.9781878267486	13.9820083328243	13.9532306684726	13.8308344774759	13.8929887735451	13.7518151745562
+PC aa C36:3	11.3081114199543	11.1720979875644	11.5545135805788	11.3881001078784	11.373476289097	11.4186456387097	11.0663373758656	11.1368817538423	11.4718991243721	10.9254244496912
+PC aa C36:4	14.9511121198919	15.155397645223	15.3886653021381	14.9143377949305	15.2382220747345	14.6562942821556	14.8008509944353	14.7682791954692	15.0806791869722	14.1602869372649
+PC aa C36:5	8.49135420806154	8.74475135416102	8.92441725767464	8.38026055499617	8.75544384213207	8.32904464240195	8.05552095338575	7.97173590759596	8.72029422314094	7.72471717210403
+PC aa C36:6	6.56835034107969	6.61263426866701	6.91951180398083	6.50413142198069	6.7723601020073	6.41931513714105	6.5302103984355	6.47753303987336	6.60674287652034	6.16205477633622
+PC aa C38:0	7.60339251524622	7.51442661926811	7.5705692880271	7.50237567840958	7.82263835343208	7.5235369985933	7.77801536338409	7.5425802130112	7.43269399812571	7.73848730250599
+PC aa C38:1	11.1016807146899	9.65703135168759	10.6043134636019	10.4096330602787	10.2261052454046	10.7272019586522	11.2751102143268	11.0743789521292	9.7712350148234	11.4285965287523
+PC aa C38:3	9.91293988278703	9.28732660652875	9.91772051630986	9.61871814343013	9.72327318935463	10.0110101894926	9.72901104270241	9.88724521567228	9.50564867334247	9.90035027368045
+PC aa C38:4	14.3871306418345	14.2504533171369	14.4459650162234	14.4133052904182	14.5337112596295	13.9104696663577	14.4364235805449	14.3471174315232	14.2122029176259	13.6126868961271
+PC aa C38:5	13.1503194565653	13.2165685185025	13.3379087020042	13.0470603282692	13.2430329069439	12.7373798793983	12.8900243362074	12.8240657314653	13.1046084247134	12.1571560380652
+PC aa C38:6	14.5452213384441	14.8179163005847	14.8245660190825	14.5250571483557	14.8676681547684	14.8579046862621	14.3522960182321	14.2655435936474	14.7567084207124	14.354460503925
+PC aa C40:1	9.71726825172706	7.89496962604259	8.68866060528404	9.19727646211375	8.51658013008388	8.8299158921504	10.2981848582779	9.83290454543004	8.10840018200035	9.82166486728111
+PC aa C40:2	9.4394503839096	8.15134112176353	8.96526273264093	8.88807257307667	8.59502765002085	9.23691042459546	9.83442007891538	9.40873568171809	8.36893679675154	9.78065207126677
+PC aa C40:3	6.90754801897589	5.70296460021471	6.46422735263915	6.51647846730235	6.17425213018747	6.68471565645928	6.72642892815973	6.5131169207246	5.96522106221996	7.07092464526561
+PC aa C40:4	10.9046661191443	10.3800354043177	10.8449310350153	10.7833695501369	10.8018714979959	10.6881069950793	11.0392942383945	10.9591804666848	10.5170091734544	10.6019841872093
+PC aa C40:5	10.6700726104924	10.290572978476	10.6203869593446	10.4178930707418	10.4845486060992	10.3620757353956	10.6513298679711	10.4468180142392	10.2576406750255	10.1332124407478
+PC aa C40:6	13.6064172385346	13.4865171236184	13.7348150534018	13.5528229381683	13.7392125030458	14.0074954252842	13.5398676987976	13.4631750474137	13.5699834762738	13.9636044130783
+PC aa C42:1	9.2816817493227	6.77962541284516	7.57321354655483	8.59943472558293	7.46244704088494	7.86427255262142	9.98155188580498	9.22146261742129	7.04955139862558	9.03476641467106
+PC aa C42:2	9.18694334845173	7.35101118900365	8.38880811803195	8.67028759199765	7.99540252109385	8.47982583765941	9.85842179640606	9.25190391659768	7.65925771546382	9.28987795234771
+PC aa C42:4	7.85039604731578	7.2364800890396	7.86628483375763	7.81407078675571	7.70704630277984	7.61124462068559	8.14096763564686	8.01497092618808	7.65387133139786	7.24014441817085
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+PC ae C38:5	9.27332167403381	9.1010831232439	9.35927816758674	9.23516310098758	9.46156688752859	9.18679623176155	9.12319744161506	9.18248492659306	9.09298199209388	8.87716921172361
+PC ae C38:6	8.99692979081606	9.02915539609974	9.17132182456034	9.00233511417648	9.23532814412611	8.94292230594867	9.02482253641898	9.0414835252764	8.93538748295114	8.76557664439889
+PC ae C40:1	8.39292662271552	8.42047640982432	8.47900849587776	8.40040747496936	8.47108180444975	8.69301042193004	8.41009501258312	8.21052135787581	8.33062219789012	8.29687492791426
+PC ae C40:2	7.35040785462199	5.77487761323901	6.63074413033663	6.6513711777157	6.4108050673815	6.9137925691433	7.53524966098083	7.42997301114001	6.05768232122573	7.55223651567126
+PC ae C40:3	6.20379961830935	5.06575778636343	5.75951454266807	5.29840683290096	5.44278804304168	6.0319191908315	6.21082172230678	6.3257371640627	5.16331553453026	6.388262075283
+PC ae C40:4	7.19626605671312	6.61917578527427	7.07308003778315	7.03728719898726	7.14478519371721	6.74686184566436	7.28631963415902	7.29911660683901	6.73972190625213	6.82863571744739
+PC ae C40:5	7.50972983334095	7.38213219593062	7.48609802045141	7.40271714628832	7.59558535166317	7.26613782661039	7.59359837289008	7.46935669361038	7.21957292908005	7.22065832171959
+PC ae C40:6	8.27058793624464	8.1625899072816	8.34769331506044	8.10545669255444	8.40648541819447	8.46476454911125	8.21570298708224	8.08764878367717	8.14917257990306	8.17810399558161
+PC ae C42:0	8.42195663071319	8.24955627277198	8.5744991537745	8.2156783041952	8.43678023794044	9.00207848635687	8.35717442887864	8.16486162534014	8.48573065109113	8.86309387844872
+PC ae C42:1	8.70532975162992	8.20237458694123	8.5069424382184	8.5686067679283	8.33886111896624	8.54492583360455	9.06663018087884	8.58394964123952	8.25258192125256	8.58489265492476
+PC ae C42:2	7.83230107080136	7.06491303232596	7.58374240400409	7.5542402804595	7.43743670897955	7.48425278633043	8.09322453117849	7.78246403461926	7.23046764257128	7.76227335199818
+PC ae C42:3	8.13136853787496	8.43909820310686	8.5069424382184	8.09313203003027	8.47876518871658	8.28399298968116	7.8078993827424	7.7401499594338	8.41584012300342	7.71778252446421
+PC ae C42:4	4.14100130699909	1.76780330881607	3.92495862774214	3.55819841609885	2.88362694092725	3.34474959576354	4.33490703367483	4.43586641559955	2.62480532041678	3.62782062169618
+PC ae C44:3	6.84578154306499	7.09339476486806	7.1948100370105	6.96701448199994	7.14091788030857	7.80438724948247	6.51097760968697	6.42513016312503	7.09794112638194	7.22555455561115
+PC ae C44:4	6.3944529630473	6.50373187346768	6.57909542519328	6.29073583454756	6.43625356006436	6.77425008930478	6.34171701068135	6.12363343933272	6.26942267739918	6.27957398953634
+PC ae C44:5	7.90118988237222	8.53050195288009	8.28131336964073	8.35295280581118	8.56646792941071	9.13487850752942	7.78203583280646	7.63553866281012	8.6942886718484	8.52456964473853
+PC ae C44:6	4.99083862060112	4.7719825463099	5.92559080379903	4.43166895411086	5.18331042548276	5.29122122881841	4.83916542348458	5.1744846984302	4.98751586412153	5.75210180578816
+H1	13.555613797334	14.3367844859348	13.2934884965725	14.4764550201353	14.6144046297923	14.2186329360652	13.0444681727271	13.5306852349008	13.6440299878658	12.8735352926826
+Ala	15.7848020497899	17.5924963947247	17.3319962813868	16.0847372900056	17.2905230429729	17.5065855992076	16.895449882913	15.821690931826	16.0964389793036	16.4943496248321
+ADMA	9.4394503839096	11.8023892217009	11.4894919468395	12.8702391610243	9.58772625348019	12.8382236017626	11.5428794099082	12.6984524850279	13.0479741671828	12.6863676209596
+Arg	16.9165428729806	18.0460223927909	19.1433049036442	18.9534873991215	16.9922584415819	18.7897424355802	17.5067773104652	18.4172788139595	16.5907494260277	18.4744310358911
+Asn	16.7190848871668	13.9951981465629	17.7500938392629	17.9129407782591	15.7257483422319	13.8988426174629	17.5626323109759	17.2969625369154	17.7789770684883	17.3745943051851
+Asp	15.7189916797524	14.7909843370447	14.4459650162234	16.5690677826654	14.5611136076912	15.4276109315943	14.777437810997	14.9862326198783	12.7652892332463	16.3263990311486
+Carnosine	11.8094897513785	13.1685511430453	13.0060168608328	13.5806811695142	12.5184299985871	12.8543662789169	12.6009111348306	14.1566287600505	12.1873146824906	14.1156353785489
+Cit	14.3676280820956	14.6606750673811	10.8476645265221	14.4665349800434	16.2312719461699	14.5903573815098	14.1508113427933	14.2060530706773	10.9578285721615	15.2306133330909
+Creatinin	17.1907319046711	17.0695203117862	16.9659210260669	14.7379514095089	16.6797157746297	15.3726311057141	15.5896375731003	16.8453354182477	17.2508549447368	18.1107088071081
+DOPA	12.7963753461053	12.8584949886376	11.7643549528425	10.635381738763	13.4329950485378	14.0950124431002	13.7144012768214	14.0976153205456	12.962032548449	14.6331666673548
+Dopamine	13.2759424774558	15.6308165262031	13.7962420156815	14.8585372639683	14.7335993848029	14.8538957764733	15.0135220189855	12.6705541670602	14.6359521924262	15.9638134653088
+Glutamine	17.159175684474	17.1731020113851	18.823544203154	17.1248153692687	16.6692606672538	17.3266407516461	18.4511649467342	19.3841211204918	18.1291532969697	17.6268261604987
+Glutamate	18.4987608760901	19.4863697242902	19.3829776017427	16.9841441346764	18.8068444286008	20.1221450692457	16.9241625792381	18.5901175308766	19.5728403510992	19.9232366908783
+Gly	18.8009501657145	19.1312707701895	18.9481723999153	21.5893560450296	19.5246150616504	22.1632310751699	21.2708189391509	21.1377722139378	21.8041771735825	19.6123065174305
+Histidine	13.5382738288152	12.5830176946684	13.9536021714535	12.6773058197067	13.2260132485785	13.1767039324537	12.9131260507982	15.5036928661279	14.1832783102757	15.0220932882465
+Histamine	9.74776158564193	10.1163898384327	10.0374788659938	7.09609033107092	12.2305837340484	12.9476036808073	10.9028493672279	10.956872416927	12.014173303806	11.6127898124982
+Ile	14.3651716201186	16.6053831960988	17.2949214844689	16.9219825271709	16.1433560190458	16.6347062533441	17.4511407833334	16.101818879015	16.2646568489015	16.6086104776994
+Kynurenine	12.9419412758313	16.8533273610581	15.6060503178221	14.9627770944765	12.9910129302755	14.9989078368652	14.0371155429276	14.7500663860613	14.9128690160332	16.0418196451409
+Leu	14.2553801091608	15.8313764057552	14.6535193619442	15.717465297016	14.7215063482004	14.7986560562929	15.6074510038878	14.7895111291679	15.9835319432074	15.073936943815
+Lys	14.150872234383	14.4587323256523	12.7080955422429	12.8702391610243	12.827623380439	14.3411091994931	13.9136871411724	14.3947886066171	15.7371441678242	14.641780840834
+Met	15.3102909111519	14.8530609216735	14.4990903520779	14.0412847307954	14.8155259901448	15.5063411830988	13.4119073993955	15.3250769184338	14.9321217007117	14.3404174863259
+NTyr	15.1625106031702	13.983351227562	14.9712124368441	13.9409687676836	15.0317281228725	13.1638079501476	15.4583763154173	15.5135416145111	15.8610326566898	15.6730185075135
+Orn	13.6754576715033	15.4844049078324	11.3226886117912	15.2953460700699	13.9404279604223	14.0641143769818	13.2260836867685	11.2104162840796	9.11275160116583	15.6730185075135
+Phe	17.8301662538384	16.5327324479693	15.5122565297585	16.3369591810382	17.3604282490696	16.9103666237314	15.2128646064141	16.5427596222557	16.2852201796051	16.7144822665723
+Pro	15.598681235666	16.3904683720732	15.0385524943182	15.2012772701023	15.5200427165749	14.5187320117352	16.4287231326605	15.4223845624725	15.6657491584001	15.3563124789589
+Putrescine	11.5383562397749	5.90882248818962	12.3026234921345	11.6524233801617	11.0643834621384	12.5419278484661	8.77538773684891	11.7180533673004	11.651582800375	12.0815009507147
+Ser	17.5126734424744	16.7287742558493	15.1185346494117	16.533874516849	16.1281680331206	16.0785863372849	12.7749371943309	16.5475608372624	16.6447934276825	16.1664517634737
+Serotonin	12.0849826001442	9.15839960199547	11.3823456821898	12.2029555673698	12.1606506748718	11.6209073472989	11.6066205814362	8.66535933736656	11.3912307372766	7.04899736427082
+Spermidine	11.3243887717105	11.2585185030549	11.6825124599339	11.3258145652963	11.7068904984561	11.5070725397934	12.3699618201945	11.8357754877088	12.4719512298767	11.7316078751891
+Spermine	13.7375509931668	12.5512707664992	11.9926697887897	12.9578206850151	13.2430329069439	12.1160347883382	12.5866130449709	12.6775794863027	13.8309347875144	14.1320326512705
+Taurine	14.6417437651639	15.1867301679237	14.9602033846019	14.6287715128138	14.2852658559889	12.7373798793983	14.6915284757785	14.9862326198783	15.2153574440051	15.1341931064513
+Thyr	15.7939631763301	16.8259492208283	17.0865351258425	17.1009668651712	15.5770825880029	14.5562232869297	15.580647692337	16.9360091777292	17.045197045493	16.4128169342982
+Tyr	17.5455892778379	17.1903808498719	16.772704582309	17.9445517116827	17.8092035588163	17.0217644551134	15.7901249366996	13.099857739117	18.9346278572989	17.4623119970205
+Val	10.2433820266197	15.3370385289497	17.0123409497293	17.1789750345732	15.2240054434264	15.34433498088	15.6510454346615	16.3082822183298	17.2333241443804	17.6625387953019