annotate test-data/input_variableMetadata.tsv @ 2:c415b7dc6f37 draft default tip

planemo upload for repository https://github.com/HegemanLab/w4mkmeans_galaxy_wrapper/tree/master commit 3e916537da6bb37e6f3927d7a11e98e0ab6ef5ec

variableMetadata	namecustom	mz	mzmin	mzmax	rt	rtmin	rtmax	npeaks	my_blank	pool	y0	y1	y2	y3	y4	y5	y6	y7	y8	y9	isotopes	adduct	pcgroup	CV.samp	CV.pool	CV.ind	blank_mean	blank_sd	blank_CV	sample_mean	sample_sd	sample_CV	blankMean_over_sampleMean	pool_mean	pool_sd	pool_CV	poolCV_over_sampleCV
M118T229	M118T229.46	118	118	118	229.455291748047	228.736724853516	230.594131469727	55	0	8	7	5	7	6	5	2	3	7	3	2			118	0.554571338812749	0.182791107722623	1	222439.554974048	195365.680228179	0.878286599031237	176244.197127339	110977.214194002	0.629678684477871	1.26210995085037	155437.851425	114292.160673818	0.7352916913482	1.16772523744853
M144T249	M143.875T248.69	143.875	143.875	143.875	248.692764282227	248.002151489258	249.422805786133	62	0	8	2	7	3	5	7	8	6	5	8	3			142	0.470618443098571	0.216046830280697	1	292413.434736192	203604.182450115	0.696288741431463	271524.560161574	158685.604562455	0.584424497246317	1.07693180521934	383231.735361819	301728.874896368	0.787327475923931	1.34718424644013
M146T229	M145.875T229.42	145.875	145.875	145.875	229.422142028809	228.712783813477	230.594131469727	62	0	9	8	6	6	6	6	2	6	8	4	1			118	0.48059751415742	0.159160327803038	1	542353.504170514	417121.368012766	0.769094999488792	448233.950201589	270767.904818011	0.604077189370051	1.20997863710813	405757.717987176	296615.203178599	0.731015554429883	1.21013600131501
M162T214	M161.875T214.05	161.875	161.875	161.875	214.046737670898	212.855850219727	215.482360839844	33	0	4	5	5	0	3	4	4	2	2	3	1			197	0.643205622075402	0.302352932180999	1	108048.694547817	84423.1740003108	0.781343766841616	110010.754324522	79549.9666204105	0.723110818654558	0.982164836622094	147182.710689167	136206.352437578	0.925423589495038	1.27978114228316
M163T243	M162.875T242.9	162.875	162.875	162.875	242.903991699219	242.447631835938	243.801193237305	49	0	4	5	4	5	5	3	7	4	5	5	2			22	0.330166227054866	0.202141075579992	1	3644123.41358197	2193909.9479373	0.602040518101117	3941767.38640001	2117862.19588964	0.537287462268003	0.924489716505094	3851549.38397353	2458931.83720283	0.638426667313305	1.18824039671124
M163T227	M162.875T226.85	162.875	162.875	162.875	226.847427368164	218.395324707031	227.658325195312	33	0	3	2	4	3	2	1	1	4	4	5	3			165	0.462353517434431	0.322320987979724	1	372189.648483144	260392.311306243	0.69962265841479	322756.691823757	201499.313245604	0.624307158767243	1.15315858016781	310373.217946263	201745.669544165	0.650009916703236	1.04117005159246
M165T338	M164.875T337.56	164.875	164.875	164.875	337.562683105469	336.875305175781	338.089294433594	54	0	7	0	8	8	7	7	7	6	0	0	4		[M+K]+ 125.917 [M+H-CO2]+ 207.865	70	0.866006563972147	0.216447080767682	1	409647.705963215	391168.471151946	0.954889934589483	483732.806229776	468412.580947781	0.968329157988268	0.846847062443456	340484.946041818	405527.906354914	1.1910303555832	1.22998501672469
M165T317	M164.875T317.02	164.875	164.875	164.875	317.018585205078	316.065521240234	317.901153564453	53	0	4	0	8	8	8	8	8	6	0	0	3		[M+K]+ 125.917 [M+H-CO2]+ 207.865	77	0.838096959264605	0.21023653805185	1	744287.742360614	784725.59330251	1.05433093767424	889025.742508789	860270.720448739	0.967655579939784	0.837194815372015	652449.806359795	823739.294658445	1.26253282111359	1.30473367516999
M165T256	M164.875T255.62	164.875	164.875	164.875	255.6181640625	247.542572021484	256.341644287109	43	0	8	0	2	2	8	6	3	4	0	0	0			112	1.06630114173494	0.22093644805502	1	354378.95226233	413700.495343639	1.16739578550759	405093.616318681	451931.541704622	1.11562247218701	0.874807545679874	308960.957516783	502888.483794206	1.62767648001896	1.45898502459183
M166T317	M165.875T317.04	165.875	165.875	165.875	317.04475402832	316.065521240234	317.901153564453	56	0	5	0	8	8	8	8	8	7	0	0	4			77	0.873886130701936	0.28978273762146	1	566564.548916175	612586.058432978	1.08122906667006	669868.766163304	662819.087890653	0.989476030785808	0.845784394697476	478650.24083985	629349.788549455	1.31484272826267	1.32882726549573
M166T337	M165.875T337.42	165.875	165.875	165.875	337.417572021484	336.457580566406	338.150177001953	52	0	8	0	7	7	7	8	6	5	0	0	4		[M+Na]+ 142.886	70	0.910692168611428	0.156064156426672	1	292723.92194447	300900.700022275	1.02793341255982	355457.93832726	350744.111393467	0.986738720885021	0.82351212444992	253759.28752768	352409.260322572	1.38875413686733	1.4074183038259
M173T433	M172.875T433.34	172.875	172.875	172.875	433.337677001953	432.7353515625	438.034820556641	35	0	6	6	5	1	1	2	6	4	3	0	1			3	1.36272892229385	0.194560260970084	1	1266393.79444102	1470379.40323134	1.16107596995954	1867769.12872026	2665189.92042312	1.42693755852428	0.678024802406233	1038548.3271461	1341040.15559937	1.29126408521066	0.904919824625027
M173T452	M172.875T451.9	172.875	172.875	172.875	451.900009155273	450.496032714844	452.717468261719	22	0	5	3	4	0	1	2	3	2	2	0	0			2	1.67048893241062	0.164096600990738	1	1534618.18187864	2752886.79222939	1.7938577978135	1799986.21986154	3024490.5787063	1.68028540737326	0.852572183578546	895116.751720905	1276865.17165728	1.42647891373103	0.848950367283735
M177T293	M176.875T293.13	176.875	176.875	176.875	293.1279296875	292.215759277344	293.648864746094	28	0	3	0	4	3	1	1	4	3	5	4	0			154	0.57248629098329	0.175837562560253	1	268237.285691414	181343.532095866	0.67605639398129	345355.38578632	242803.479940902	0.703053984196818	0.776699297972954	319759.470804041	243517.177160178	0.761563610759829	1.08322209656468
M181T317	M180.875T317.07	180.875	180.875	180.875	317.065093994141	316.0830078125	317.901153564453	59	0	8	0	7	8	8	8	8	8	0	0	4		[M+K]+ 141.91 [M+Na]+ 157.884 [M+H]+ 179.866 [M+H-CO]+ 207.865 [M+H-HCOOH]+ 225.872	77	0.847012179015651	0.215461727552633	1	1033813.88880537	1079382.85535648	1.04407850101895	1225759.75775606	1159838.04720198	0.946219713824864	0.843406615581766	909497.103254022	1114361.07526075	1.2252497245717	1.2948892383767
M181T338	M180.875T337.56	180.875	180.875	180.875	337.561935424805	336.457580566406	338.089294433594	56	0	6	0	8	7	8	8	8	7	0	0	4		[M+K]+ 141.91 [M+Na]+ 157.884 [M+H]+ 179.866 [M+H-H20]+ 197.874 [M+H-CO]+ 207.865	70	0.890749059452792	0.226102350970809	1	734199.74791277	742563.143161114	1.01139117150628	838143.002537081	820448.667065602	0.978888643801932	0.875983866345394	596052.726331706	761937.280008301	1.27830516722489	1.30587393705993
M181T540	M180.875T539.7	180.875	180.875	180.875	539.704956054688	538.963256835938	540.618347167969	30	0	4	0	2	6	6	4	6	2	0	0	0		[2M+2Na+2K-H]3+ 209.866	102	0.931296329875272	0.210255697154299	1	167418.296563067	173427.477443088	1.0358932148002	236955.820216787	234454.703212544	0.9894447960723	0.706538022192907	165592.89338474	250702.189480323	1.51396708129158	1.53011778656214
M181T418	M180.875T417.83	180.875	180.875	180.875	417.832565307617	417.209350585938	418.605743408203	22	2	3	0	2	6	2	5	0	1	1	0	0			264	0.884588211141309	0.39899416269124	1	305878.667292884	235537.661754836	0.770036249469156	298508.101359527	222097.377898945	0.744024624080295	1.02469134304827	224950.172153788	213201.071033522	0.947770206140434	1.27384252545673
M182T338	M181.875T337.6	181.875	181.875	181.875	337.60302734375	336.875305175781	338.150177001953	11	0	3	0	2	0	5	0	1	0	0	0	0			273	0.981113234118231	0.337528156731231	1	100562.605586932	88782.193885191	0.882854947592251	133529.738016389	138919.562637038	1.04036422673118	0.75311018414931	100202.135048182	129020.703176253	1.2876043321254	1.23764764208689
M183T540	M182.875T539.78	182.875	182.875	182.875	539.783325195312	538.963256835938	540.933837890625	31	0	3	0	4	6	5	4	4	3	0	0	2		[M+H-CO]+ 209.866	102	0.984538389507236	0.272856584064167	1	318081.213891104	362282.683355709	1.13896284198581	487682.426012392	514018.73149851	1.05400298243564	0.652230215658871	286740.992464335	406059.984367249	1.4161211512782	1.34356465292514
M185T338	M184.875T337.57	184.875	184.875	184.875	337.572830200195	337.059295654297	338.192321777344	30	0	6	0	5	4	6	3	4	2	0	0	0		[M+H-CH2]+ 197.874	70	0.756733507648156	0.156023245919422	1	221339.281145251	190885.190173242	0.862409912897369	297380.972634402	257067.317577246	0.864437678375888	0.744295370293795	213035.237592571	163933.082574175	0.769511581401838	0.890187460185218
M188T229	M187.875T229.42	187.875	187.875	187.875	229.415451049805	220.334167480469	236.685607910156	65	0	9	8	5	5	5	6	6	5	8	5	2		[M+H]+ 186.864	118	0.574830107684628	0.160203076897211	1	587588.490400883	512974.388180215	0.873016399334571	491805.806813936	333750.72841914	0.678622992642719	1.19475712214025	434751.099673283	314060.756307389	0.722392091804729	1.06449692927669
M191T254	M190.875T254.15	190.875	190.875	190.875	254.148574829102	253.383026123047	254.922256469727	23	0	5	1	3	1	1	2	2	3	2	1	2			148	0.404847049588055	0.271347213789449	1	322582.480573131	224297.781761307	0.69531916724925	263542.627130545	142313.612339216	0.540002252723699	1.22402392389198	240781.48511596	153339.464517391	0.636840762251895	1.17932982508824
M199T338	M198.875T337.61	198.875	198.875	198.875	337.610885620117	336.874603271484	338.05908203125	34	0	4	0	6	2	8	6	5	3	0	0	0		[M+K+NH3]+ 142.886 [M+H]+ 197.874 [M+H-CO]+ 225.865	70	0.801050633257363	0.230839447881815	1	377551.65864252	340230.499398709	0.901149529105505	462088.036237293	414793.750267103	0.897650918739859	0.817055688601811	341068.735645944	319563.397155118	0.936947200833001	1.04377679705192
M208T219	M207.875T218.83	207.875	207.875	207.875	218.831649780273	217.784088134766	220.879348754883	37	0	6	0	4	0	1	2	6	2	7	8	1			71	1.89347377218659	0.2079478839614	1	538848.873807638	1304563.25377995	2.42101879987534	732559.863008257	1450137.19495832	1.97954770413347	0.735569747972343	1182720.52733162	2067199.91378608	1.74783464564529	0.882946463980464
M209T337	M208.875T337.41	208.875	208.875	208.875	337.40852355957	336.457580566406	338.129730224609	26	0	3	0	4	5	7	3	2	1	0	0	1		[3M+H+K]2+ 125.917 [M+H]+ 207.865	70	0.754478258465669	0.199726952759496	1	201781.282909747	167632.708758783	0.830764411552295	219401.174087426	186704.980298475	0.850975301636616	0.919690989572108	153300.258429242	133456.238034669	0.870554553541525	1.02300801429519
M211T540	M210.875T539.75	210.875	210.875	210.875	539.753051757812	538.963256835938	540.476623535156	39	0	5	0	4	8	8	3	7	3	0	0	1		[M+H]+ 209.866	102	0.97666460292933	0.162248152889309	1	395241.706499745	423278.298086186	1.07093530648557	636277.449189822	654050.280959354	1.02793251873402	0.621178240723461	367238.07778498	590922.058629171	1.60909800583141	1.56537318987936
M221T389	M220.875T389.45	220.875	220.875	220.875	389.445724487305	386.593811035156	389.9482421875	54	0	8	0	6	7	6	8	8	7	0	0	4			86	0.896070559321904	0.215887776262466	1	757684.122810023	692126.317974857	0.913476074182428	873200.052835654	895056.8868119	1.02503072910414	0.867709662120953	743076.818579559	769352.761872553	1.03536100526352	1.01007801606925
M222T621	M222T620.62	222	222	222	620.623107910156	619.89501953125	621.689270019531	16	0	5	4	1	1	0	3	0	0	2	0	0			68	3.67622970170739	0.150093167047399	1	307323.040891166	739959.880649664	2.40775920511508	171909.573986546	765163.662915304	4.45096596525325	1.78770171878395	198310.966727491	545911.04604636	2.752803110463	0.618473188056914
M223T302	M222.875T301.85	222.875	222.875	222.875	301.848937988281	301.030853271484	302.604919433594	78	0	10	3	8	8	8	8	8	8	5	8	4	[1][M]+		40	0.64998458256605	0.143580213856744	1	2425825.37833189	1913689.70574924	0.788881888549281	2888508.33075612	2310063.8858389	0.799742850398565	0.839819415614042	2715591.19937183	2077679.47125926	0.765092872498583	0.956673600917204
M223T251	M222.875T250.98	222.875	222.875	222.875	250.982147216797	249.959533691406	251.723999023438	56	0	9	0	6	6	6	7	7	8	3	0	4			155	0.513797501186424	0.191427566915579	1	351375.947359659	236172.641080782	0.672136618500644	361298.885182739	235430.473951376	0.651622475481205	0.972535376581468	289159.84165697	228557.04692375	0.790417665240278	1.21299938995594
M223T584	M222.875T584.13	222.875	222.875	222.875	584.130615234375	583.216064453125	586.021728515625	53	0	7	0	7	8	7	7	8	7	0	0	2			15	1.04701665755012	0.219189968192738	1	964233.60359779	1064302.79502003	1.10378106617406	1133743.6616676	1317093.8859172	1.16172105780941	0.850486433749511	717563.579909616	730513.840511469	1.01804754444684	0.876327012929
M224T302	M223.875T301.89	223.875	223.875	223.875	301.892364501953	301.314971923828	302.604919433594	29	0	4	0	4	3	2	2	4	6	0	1	3	[1][M+1]+		40	0.74981832832384	0.169780738401642	1	276542.968837121	233885.480274805	0.845747339946147	359004.991950098	311286.588185866	0.867081503504928	0.77030396523166	252318.897116262	187439.562730791	0.742867715708283	0.856744968847166
M224T687	M224T687.49	224	224	224	687.493957519531	686.777526855469	688.337890625	30	0	10	3	2	5	0	3	1	2	2	0	2			7	5.67532566101817	0.180897284183331	1	498150.219859948	785718.516662038	1.57727224708028	2609422.43877967	13502883.2081496	5.17466356059403	0.190904398021853	167601.595703846	301675.942909858	1.79995865578108	0.347840711710821
M227T338	M226.875T337.58	226.875	226.875	226.875	337.581817626953	336.875305175781	338.150177001953	43	0	6	0	6	6	7	5	7	4	0	0	2	[2][M]+	[M+K+HCOOH]+ 141.91 [M+Na+HCOOH]+ 157.884 [M+H+HCOOH]+ 179.866 [M+H]+ 225.865	70	0.986229507217535	0.232345192832512	1	1033964.11015913	1109622.71431469	1.07317333688102	1204865.31542605	1311151.8242449	1.08821443148711	0.858157419689277	834146.655382961	1090522.39521065	1.30735091745946	1.20137252331132
M228T1015	M228T1015.11	228	228	228	1015.10528564453	1014.01623535156	1016.30590820312	91	16	8	6	8	7	8	7	7	6	6	7	4		[3M+2Na+K-H]2+ 124.032	80	0.285468277109378	0.166851621623893	1	2546717.51297606	811080.771829102	0.318480855334946	2406266.11110982	921068.082394224	0.382778977828603	1.05836902295127	2607797.80657126	949465.867104471	0.364087225133773	0.951168288287767
M229T1015	M229T1015.02	229	229	229	1015.02197265625	1013.82305908203	1016.19293212891	37	9	5	2	3	3	5	2	2	4	0	1	1			37	0.360333352924585	0.208145277315178	1	383317.880399165	165324.480685949	0.431298640475081	336562.643356668	143957.378153132	0.427728332287238	1.13891986518821	423085.013303749	137591.681399631	0.32521048269996	0.760320180243678
M237T589	M237T588.7	237	237	237	588.702331542969	588.25146484375	589.793701171875	33	0	8	0	8	2	0	6	1	7	0	0	1			62	1.81372670037139	0.173017998017958	1	471456.606255951	700450.027146888	1.48571473567732	516530.140711984	811624.468540371	1.57130127473613	0.912737842570226	984267.219310835	2418480.91825938	2.45713854003261	1.56376029189262
M237T507	M237T506.53	237	237	237	506.528350830078	505.624542236328	507.116790771484	25	0	4	0	4	8	1	5	0	3	0	0	0			127	1.01865281763957	0.235510690078879	1	266747.756433983	246188.472324805	0.922926121726291	395195.698150977	426118.430841148	1.07824663283242	0.674976366600218	171228.554719805	159284.30294444	0.930243808955165	0.862737504230857
M245T458	M245T457.72	245	245	245	457.721374511719	457.333526611328	458.681579589844	17	0	5	2	1	0	0	1	2	1	4	0	1			58	1.52447574918459	0.334348661020358	1	1430940.98768608	2258010.24516098	1.57798977357712	846819.034346843	1253911.39993487	1.48073124135905	1.68978368417259	883292.908953789	1776285.13300152	2.01098085923211	1.35809983814915
M246T512	M246T512.25	246	246	246	512.251037597656	511.492340087891	513.263793945312	48	0	7	4	3	4	0	5	2	6	8	8	1			225	1.36086854087834	0.161038610753495	1	602860.498952085	811567.686370073	1.34619482912012	759852.758985677	1101614.20629598	1.44977325313199	0.793391208787396	390439.831645514	565254.077160012	1.4477367095917	0.998595267545533
M246T490	M246T490.33	246	246	246	490.332672119141	489.325378417969	491.331573486328	20	0	1	6	1	0	0	1	1	1	5	4	0			104	1.45774245205707	0.248906664746694	1	193966.462671027	323651.087764569	1.66859303050492	135031.53956809	187343.420868419	1.38740490901351	1.43645301898687	62694.2149545455	56646.7427714119	0.903540188077669	0.651244767989265
M247T433	M247T433.32	247	247	247	433.317993164062	432.237213134766	438.034820556641	53	0	7	5	5	6	1	7	7	4	7	0	4	[3][M]+		3	1.59824448907224	0.193410302605114	1	16684736.0538948	21487152.7308117	1.28783294272107	22804654.5731282	38293603.669807	1.67920121512957	0.731637306778377	10984823.9642482	16518883.6528089	1.50379138587674	0.895539719914213
M247T452	M247T451.94	247	247	247	451.937652587891	450.494750976562	452.778442382812	42	0	7	5	4	2	0	4	7	2	7	1	3			2	1.8377037387191	0.244212966980515	1	19304952.0532017	33519245.0029629	1.73630293981507	26880324.4295464	50698463.1885802	1.88608077709261	0.718181512421852	11819323.2613698	17126211.9235465	1.44900105909801	0.768260340011335
M248T433	M248T433.34	248	248	248	433.344421386719	432.868927001953	434.076232910156	21	0	2	4	4	2	1	2	3	1	1	0	1	[3][M+1]+		3	1.59105092227126	0.195371307889308	1	2480421.37630339	3152657.65535375	1.27101696730747	3650972.15175104	6060161.14033005	1.65987602436889	0.679386550542094	1475786.50491227	2195945.58877151	1.4879832424691	0.896442397277746
M251T497	M251T497.27	251	251	251	497.265563964844	496.463073730469	498.130004882812	40	0	10	0	7	5	8	6	4	0	0	0	0	[4][M]+		48	1.96330612768638	0.192700519895792	1	594224.888258475	760181.506434167	1.27928250979536	830581.94802374	1732410.35548682	2.08577896450659	0.715431980760423	470765.000605745	589833.527563223	1.25292561427521	0.600699132360655
M257T1014	M257.125T1013.9	257.125	257.125	257.125	1013.90087890625	1012.74542236328	1014.60961914062	73	0	7	7	6	6	7	5	8	7	8	8	4	[6][M]+		249	0.881053983255579	0.186470621075041	1	2202927.69616102	2148769.26942137	0.975415249972102	2007043.93637984	1762758.42680569	0.878285918336807	1.09759814233788	2962754.71167807	3892125.71725248	1.31368476165481	1.49573701937805
M261T332	M261T331.57	261	261	261	331.569473266602	330.826965332031	332.320007324219	46	0	9	0	6	5	5	5	5	7	0	0	4	[7][M]+		57	1.04326999694138	0.221252808937921	1	1146683.03090926	1186248.76846245	1.03450451126133	1145403.0063442	1327072.12823314	1.1586071634898	1.0011175320459	919208.931999451	1174249.82975397	1.27745694028425	1.10257987395527
M263T323	M263T323.29	263	263	263	323.286376953125	317.427062988281	324.498107910156	95	0	10	8	7	3	1	8	7	5	8	2	3	[8][M]+		25	1.24549325872202	0.169688974744568	1	4856126.41100817	6417229.02375924	1.32147075274076	3269419.74893288	4306448.22482372	1.31719037490653	1.48531751317437	2850327.25225239	3833675.62917697	1.34499490405795	1.02110896775524