changeset 8:00ce47ca8379 draft

planemo upload for repository https://github.com/computational-metabolomics/dma-tools-galaxy commit fe424320c0b41d5eb18ed36892750ee9ae41bc0b-dirty
author tomnl
date Fri, 04 May 2018 06:30:44 -0400
parents 1e1913bf4c21
children 96b0439ff692
files deconrank.xml test-data/XcaliburAutoInput.tsv test-data/scores.tsv
diffstat 3 files changed, 136 insertions(+), 135 deletions(-) [+]
line wrap: on
line diff
--- a/deconrank.xml	Fri May 04 05:56:10 2018 -0400
+++ b/deconrank.xml	Fri May 04 06:30:44 2018 -0400
@@ -1,7 +1,7 @@
-<tool id="deconrank" name="deconrank" version="0.3.6">
+<tool id="deconrank" name="deconrank" version="0.3.8">
     <description>Deconvolute adducts and isotopes then score and rank for fragmentation</description>
     <requirements>
-        <requirement type="package" version="0.0.30">deconrank</requirement>
+        <requirement type="package" version="0.1.1">deconrank</requirement>
     </requirements>
     <stdio>
         <exit_code range="1:" />
--- a/test-data/XcaliburAutoInput.tsv	Fri May 04 05:56:10 2018 -0400
+++ b/test-data/XcaliburAutoInput.tsv	Fri May 04 06:30:44 2018 -0400
@@ -1,1 +1,2 @@
-C:\Documents and Settings\XPMUser\Desktop\XcaliburAuto\templates\DMA_Pos_MS_MSMS_MSn_Final_v3.meth C:\Documents and Settings\XPMUser\Desktop\XcaliburAuto\targets\target.tsv 14.4 10.4 C:\Documents and Settings\XPMUser\Desktop\XcaliburAuto\methods\dataset_1n.meth
\ No newline at end of file
+meth_template	target_ex	end_time_min	hcd_total_time_min	method_ex
+'C:\Documents and Settings\XPMUser\Desktop\XcaliburAuto\templates\Pos_MSMS_MSn.meth'	'C:\Documents and Settings\XPMUser\Desktop\XcaliburAuto\targets\camera_annotated_peaklist\camera_annotated_peaklist.tsv'	14.4	10.4	'C:\Documents and Settings\XPMUser\Desktop\XcaliburAuto\methods\camera_annotated_peaklist_MSn.meth'
--- a/test-data/scores.tsv	Fri May 04 05:56:10 2018 -0400
+++ b/test-data/scores.tsv	Fri May 04 06:30:44 2018 -0400
@@ -1,133 +1,133 @@
 peakID	mz	intensity	isotopes	adduct	groupid	bestAdductScore	clustn	medianPurity	intp	addp	clustnp	pp	intensityw	adductw	clustnw	purityw	totalS	excluded	excludedFinal
-93	227.11393617300001	1703845.4386	[6][M]+	[M+H]+ 226.106431527	19	1.0	9.0	0.89213651041429398	21.29266034202859	100.0	100.0	89.213651041429401	6.3877981026085768	30.0	20.0	17.842730208285882	74.230528310894471	0	0
-106	258.11005415	1115782.48355	[8][M]+	[M+H]+ 257.102812544	62	1.0	7.0	1.0	13.44486184592823	100.0	75.0	100.0	4.0334585537784688	30.0	15.0	20.0	69.033458553778473	0	0
-30	118.086249301	2757662.51425	[2][M]+	[M+H]+ 117.079749819	26	1.0	4.0	1.0	35.35602548079639	100.0	37.5	100.0	10.606807644238916	30.0	7.5	20.0	68.106807644238913	0	0
-41	138.05500284799999	1378587.4254399999	[3][M]+	[M+H]+ 137.046008617	32	1.0	6.0	0.939777143694279	16.952037752896771	100.0	62.5	93.9777143694279	5.0856113258690314	30.0	12.5	18.79554287388558	66.381154199754604	0	0
-59	162.112529688	2485050.3179799998	[4][M]+	[M+H]+ 161.105236728	40	1.0	3.0	1.0	31.717970123739558	100.0	25.0	100.0	9.5153910371218675	30.0	5.0	20.0	64.515391037121873	0	0
-66	175.11901614499999	7601661.3377200002	[5][M]+		46	8.0	2.0	1.0	100.0	30.0	12.5	100.0	30.0	9.0	2.5	20.0	61.5	0	0
-7	84.080782051499995	140127.58283100001		[M+H]+ 83.0757855264	4	1.0	7.0	0.55012909895163398	0.4245840052257841	100.0	75.0	55.012909895163396	0.12737520156773521	30.0	15.0	11.00258197903268	56.129957180600421	0	0
-85	213.07488130300001	338210.63692399999		[M+H]+ 212.067595248	53	1.0	2.0	1.0	3.0680354939900081	100.0	12.5	100.0	0.92041064819700236	30.0	2.5	20.0	53.420410648197006	0	0
-98	238.04512725000001	137101.65568699999		[M+NH4]+ 220.011292005 [M+H]+ 237.037818099	63	1.0	2.0	1.0	0.38420250136456313	100.0	12.5	100.0	0.11526075040936894	30.0	2.5	20.0	52.615260750409369	0	0
-88	217.179795222	108312.020173		[M+H]+ 216.175933806	55	1.0	7.0	0.338242133738475	0.0	100.0	75.0	33.824213373847499	0.0	30.0	15.0	6.7648426747695005	51.764842674769497	1	1
-91	221.01856392299999	259831.16276000001		[M+H]+ 220.011292005	58	1.0	2.0	0.92464891559391704	2.0220483013142228	100.0	12.5	92.464891559391702	0.60661449039426685	30.0	2.5	18.492978311878343	51.59959280227261	0	0
-70	178.058702837	256024.95929299999		[M+H]+ 177.051433819	47	1.0	3.0	0.79933238018409103	1.9712538794114947	100.0	25.0	79.933238018409099	0.59137616382344838	30.0	5.0	15.986647603681821	51.578023767505265	0	0
-45	146.117592527	683848.08662299998		[M+H+NH4]2+ 273.200318137	33	2.0	2.0	0.92676881862077298	7.6806250724529912	90.0	12.5	92.676881862077295	2.3041875217358974	27.0	2.5	18.53537637241546	50.339563894151354	0	0
-5	75.091683638700005	204270.93887099999		[M+NH4]+ 57.0573988997	1	1.0	5.0	0.48321327292878302	1.2805878203661911	100.0	50.0	48.321327292878301	0.38417634610985735	30.0	10.0	9.6642654585756613	50.048441804685524	0	0
-63	168.076780942	126403.997862		[M+H+NH4]2+ 317.107842953	43	2.0	2.0	1.0	0.24144046837152577	90.0	12.5	100.0	0.072432140511457729	27.0	2.5	20.0	49.572432140511459	0	0
-54	158.964093617	153295.04806100001		[M+Na]+ 135.974832386 [M+H]+ 157.956786205	10	1.0	4.0	0.54927067510035199	0.60030603114503567	100.0	37.5	54.927067510035201	0.18009180934351068	30.0	7.5	10.985413502007042	48.66550531135055	0	0
-18	104.106921012	4330923.8936400004	[1][M]+		15	8.0	2.0	1.0	56.351461736596335	30.0	12.5	100.0	16.905438520978901	9.0	2.5	20.0	48.405438520978905	0	0
-28	116.98593213300001	339563.88020800002		[M+H]+ 115.980254666	24	1.0	2.0	0.736239003902325	3.086094751962023	100.0	12.5	73.623900390232507	0.9258284255886069	30.0	2.5	14.724780078046502	48.150608503635105	0	0
-65	169.09477126799999	311290.04632700002		[M+H]+ 168.087492769	45	1.0	3.0	0.43432294371643299	2.7087757096641836	100.0	25.0	43.432294371643302	0.81263271289925509	30.0	5.0	8.686458874328661	44.499091587227923	0	0
-48	148.06045962600001	116024.97526000001		[M+H]+ 147.056483867	34	1.0	2.0	0.57058001837509698	0.10293067572518957	100.0	12.5	57.0580018375097	0.03087920271755687	30.0	2.5	11.41160036750194	43.942479570219497	0	0
-73	185.11483819599999	147387.69608699999		[M+H]+ 184.104369884	22	1.0	2.0	0.50921115586799404	0.52147143097276139	100.0	12.5	50.921115586799402	0.15644142929182842	30.0	2.5	10.184223117359881	42.840664546651709	0	0
-87	217.10702930799999	117428.487419		[M+H]+ 216.099775426	54	1.0	2.0	0.36063682990329599	0.12166078024218334	100.0	12.5	36.063682990329596	0.036498234072654998	30.0	2.5	7.2127365980659199	39.749234832138569	1	1
-9	84.959700844500006	128861.05007100001		[M+H]+ 83.9560037543	6	1.0	2.0	0.35266070705872199	0.27423024107365218	100.0	12.5	35.266070705872195	0.082269072322095654	30.0	2.5	7.0532141411744398	39.635483213496535	1	1
-115	280.092071266	4695554.1315799998	[9][M]+	[M+Na]+ 257.102812544	NA	11.0	1.0	1.0	61.217513250919218	0.0	0.0	100.0	18.365253975275763	0.0	0.0	20.0	38.365253975275763	1	1
-50	155.042743683	114733.116039		[M+H]+ 154.035454317	36	1.0	2.0	0.28091849963283999	0.085690598341170002	100.0	12.5	28.091849963283998	0.025707179502351001	30.0	2.5	5.6183699926567998	38.14407717215915	1	1
-46	147.076446266	264800.86074600002		[M+NH4]+ 129.042615426	31	1.0	2.0	0.17602945932726699	2.088369752182162	100.0	12.5	17.602945932726698	0.62651092565464861	30.0	2.5	3.5205891865453398	36.647100112199986	1	1
-77	197.10094572400001	867855.23081099999			49	8.0	1.0	1.0	10.13623118916124	30.0	0.0	100.0	3.040869356748372	9.0	0.0	20.0	32.040869356748374	0	0
-126	304.16152525799998	419869.29057000001			70	8.0	1.0	1.0	4.1577838853372775	30.0	0.0	100.0	1.2473351656011833	9.0	0.0	20.0	30.247335165601182	0	0
-121	292.19794456800003	284733.86986600002			68	8.0	1.0	1.0	2.354379092936147	30.0	0.0	100.0	0.70631372788084412	9.0	0.0	20.0	29.706313727880843	0	0
-122	295.03584528499999	165469.13318899999			69	8.0	1.0	1.0	0.76277123344772568	30.0	0.0	100.0	0.22883137003431769	9.0	0.0	20.0	29.228831370034317	0	0
-62	164.029436874	119773.759668			42	8.0	1.0	1.0	0.15295883068149932	30.0	0.0	100.0	0.045887649204449793	9.0	0.0	20.0	29.045887649204449	0	0
-131	360.32366140300002	113707.860095			72	8.0	1.0	1.0	0.072008386281481471	30.0	0.0	100.0	0.021602515884444441	9.0	0.0	20.0	29.021602515884446	0	0
-109	262.13966658300001	112895.448374			64	8.0	1.0	1.0	0.061166615978613142	30.0	0.0	100.0	0.018349984793583941	9.0	0.0	20.0	29.018349984793584	0	0
-132	364.05345449100002	111448.034526			73	8.0	1.0	1.0	0.041850636078802239	30.0	0.0	100.0	0.012555190823640672	9.0	0.0	20.0	29.01255519082364	0	0
-80	203.05265915199999	333508.398575			51	8.0	1.0	0.93738958950552798	3.0052833367138367	30.0	0.0	93.738958950552799	0.90158500101415096	9.0	0.0	18.747791790110561	28.649376791124713	0	0
-21	110.07127541	307519.79221500002			17	8.0	1.0	0.94100637923586805	2.6584610379169149	30.0	0.0	94.100637923586802	0.79753831137507447	9.0	0.0	18.820127584717362	28.617665896092436	0	0
-90	219.08285803499999	946967.95339899999			57	8.0	1.0	0.81032224259343599	11.192003704700369	30.0	0.0	81.032224259343593	3.3576011114101108	9.0	0.0	16.206444851868721	28.564045963278833	0	0
-16	101.00833759	548839.58799300005			13	8.0	1.0	0.87546372950774998	5.8789140763587122	30.0	0.0	87.546372950774995	1.7636742229076137	9.0	0.0	17.509274590154998	28.272948813062612	0	0
-27	116.070609913	274092.59594299999			23	8.0	1.0	0.92386518906894199	2.2123695125462191	30.0	0.0	92.386518906894196	0.66371085376386574	9.0	0.0	18.47730378137884	28.141014635142707	0	0
-123	296.06598141299997	2118414.3651299998	[11][M]+	[M+K]+ 257.102812544	NA	11.0	1.0	1.0	26.825152008461561	0.0	0.0	100.0	8.0475456025384684	0.0	0.0	20.0	28.04754560253847	1	1
-12	90.054885170700004	256381.32358			9	8.0	1.0	0.91549163797984601	1.9760096204279387	30.0	0.0	91.549163797984605	0.59280288612838161	9.0	0.0	18.309832759596922	27.902635645725304	0	0
-43	140.068255642	1875073.2445199999	[3][M+2]+		NA	11.0	1.0	1.0	23.577724052044616	0.0	0.0	100.0	7.0733172156133843	0.0	0.0	20.0	27.073317215613386	1	1
-78	199.16929774100001	125815.853411			50	8.0	1.0	0.86923270649420203	0.23359158229834145	30.0	0.0	86.923270649420203	0.070077474689502428	9.0	0.0	17.384654129884041	26.454731604573542	0	0
-95	232.89664587799999	123935.480864			59	8.0	1.0	0.858347326595853	0.2084976961425635	30.0	0.0	85.834732659585299	0.062549308842769047	9.0	0.0	17.166946531917059	26.229495840759828	0	0
-14	98.975311881600007	204068.250069			11	8.0	1.0	0.82725264499120499	1.2778829044012388	30.0	0.0	82.725264499120499	0.38336487132037161	9.0	0.0	16.5450528998241	25.928417771144471	0	0
-15	100.07567462599999	114153.352522			12	8.0	1.0	0.83592687633671003	0.077953557234032758	30.0	0.0	83.592687633671005	0.023386067170209825	9.0	0.0	16.718537526734202	25.741923593904414	0	0
-22	112.895720178	135570.75300500001			18	8.0	1.0	0.82921693653635398	0.36377234901046018	30.0	0.0	82.921693653635401	0.10913170470313806	9.0	0.0	16.58433873072708	25.693470435430218	0	0
-119	287.05167696799998	242733.36705			67	8.0	1.0	0.77612030361104001	1.7938753577419471	30.0	0.0	77.612030361104004	0.53816260732258414	9.0	0.0	15.522406072220802	25.060568679543387	0	0
-71	179.09033308900001	130385.59661199999			48	8.0	1.0	0.79752200784075999	0.29457556966296528	30.0	0.0	79.752200784075995	0.088372670898889574	9.0	0.0	15.950440156815199	25.038812827714086	0	0
-103	244.165571621	161038.25383599999			61	8.0	1.0	0.77300359681975195	0.70364040736139466	30.0	0.0	77.300359681975195	0.21109212220841839	9.0	0.0	15.460071936395039	24.671164058603459	0	0
-53	156.07678851700001	1114541.3086600001			37	8.0	1.0	0.58044856069718498	13.428298159419002	30.0	0.0	58.044856069718499	4.0284894478257005	9.0	0.0	11.6089712139437	24.637460661769403	0	0
-127	309.20361810000003	179366.07408200001			71	8.0	1.0	0.76088813650586495	0.94822823410373247	30.0	0.0	76.088813650586502	0.28446847023111971	9.0	0.0	15.2177627301173	24.502231200348419	0	0
-36	127.097842781	168682.057956			30	8.0	1.0	0.76003661059611705	0.80564825186559641	30.0	0.0	76.003661059611701	0.24169447555967891	9.0	0.0	15.200732211922341	24.442426687482023	0	0
-11	89.107296477000006	175881.07920499999			8	8.0	1.0	0.757302332157471	0.90172039456074882	30.0	0.0	75.730233215747106	0.27051611836822465	9.0	0.0	15.146046643149422	24.416562761517646	0	0
-10	86.992679556599995	221315.525773			7	8.0	1.0	0.71009816911752099	1.5080506834958616	30.0	0.0	71.009816911752097	0.45241520504875843	9.0	0.0	14.201963382350421	23.654378587399179	0	0
-97	237.14427578799999	113584.923135			60	8.0	1.0	0.72563065964385098	0.070367771987521976	30.0	0.0	72.563065964385103	0.021110331596256592	9.0	0.0	14.512613192877021	23.533723524473277	0	0
-31	119.01893769599999	293270.20600300003			27	8.0	1.0	0.67889127456731801	2.4682979264944689	30.0	0.0	67.889127456731799	0.74048937794834069	9.0	0.0	13.57782549134636	23.318314869294699	0	0
-117	285.18249618800002	1029922.3070199999	[10][M]+	[M+Na+HCOOH]+ 216.175933806	NA	11.0	1.0	0.94976126129275795	12.299043428936201	0.0	0.0	94.976126129275798	3.6897130286808602	0.0	0.0	18.995225225855162	22.684938254536021	1	1
-114	276.15537408699998	136931.07061299999			66	8.0	1.0	0.65997971069565997	0.3819260150195245	30.0	0.0	65.997971069565992	0.11457780450585735	9.0	0.0	13.199594213913199	22.314172018419058	0	0
-17	102.97027294999999	198104.292219			14	8.0	1.0	0.62678361778734504	1.1982928893456968	30.0	0.0	62.678361778734505	0.35948786680370903	9.0	0.0	12.535672355746902	21.895160222550611	0	0
-64	169.058389363	382921.81140399998			44	8.0	1.0	0.54339742377635303	3.6647135959343666	30.0	0.0	54.339742377635304	1.0994140787803099	9.0	0.0	10.867948475527061	20.967362554307371	0	0
-116	281.095366093	340729.45627700002	[9][M+1]+		NA	11.0	1.0	1.0	3.1016495595601499	0.0	0.0	100.0	0.93049486786804492	0.0	0.0	20.0	20.930494867868045	1	1
-56	160.03693055299999	499082.84840999998		[M+Na]+ 137.046008617	NA	11.0	1.0	0.94603962012551102	5.2149020641803139	0.0	0.0	94.603962012551108	1.564470619254094	0.0	0.0	18.920792402510223	20.485263021764318	1	1
-102	242.925409016	224849.67153200001		[3M+2K]2+ 135.974832386 [M+K+HCOOH]+ 157.956786205	NA	11.0	1.0	1.0	1.5552144497802409	0.0	0.0	100.0	0.46656433493407223	0.0	0.0	20.0	20.466564334934073	1	1
-81	205.118290148	199074.12609599999		[2M+K]+ 83.0757855264	NA	11.0	1.0	1.0	1.2112354846512292	0.0	0.0	100.0	0.36337064539536873	0.0	0.0	20.0	20.363370645395367	1	1
-94	228.11720869999999	156374.44192499999	[6][M+1]+		NA	11.0	1.0	1.0	0.64140105732764052	0.0	0.0	100.0	0.19242031719829214	0.0	0.0	20.0	20.192420317198291	1	1
-128	312.16659217799997	148686.24328		[2M+NH4]+ 147.056483867 [M+K]+ 273.200318137	NA	11.0	1.0	1.0	0.53880076046176872	0.0	0.0	100.0	0.1616402281385306	0.0	0.0	20.0	20.161640228138531	1	1
-129	326.14341004699997	125171.338949		[3M+2K-H]+ 83.0757855264	NA	11.0	1.0	1.0	0.22499042899976557	0.0	0.0	100.0	0.067497128699929673	0.0	0.0	20.0	20.06749712869993	1	1
-101	240.16516318999999	124114.235779	[7][M+1]+		NA	11.0	1.0	1.0	0.21088321038225619	0.0	0.0	100.0	0.063264963114676859	0.0	0.0	20.0	20.063264963114676	1	1
-120	290.145887292	113405.155344		[M+NH4+HCOOH]+ 226.106431527	NA	11.0	1.0	1.0	0.067968740748192896	0.0	0.0	100.0	0.02039062222445787	0.0	0.0	20.0	20.020390622224458	1	1
-100	239.161804467	948471.31414499995	[7][M]+	[M+Na]+ 216.175933806	NA	11.0	1.0	0.82979380857116602	11.212066305311815	0.0	0.0	82.97938085711661	3.3636198915935442	0.0	0.0	16.595876171423324	19.959496063016868	1	1
-49	150.013744188	111347.68716			35	8.0	1.0	0.54224599035778698	0.040511483695167584	30.0	0.0	54.224599035778695	0.012153445108550275	9.0	0.0	10.84491980715574	19.857073252264289	0	0
-47	147.112849453	1121145.55482		[M+NH4+HCOOH]+ 83.0757855264	NA	11.0	1.0	0.78396716749545403	13.5164329290678	0.0	0.0	78.396716749545405	4.0549298787203396	0.0	0.0	15.679343349909082	19.734273228629423	1	1
-25	115.02403131	188274.20976200001			21	8.0	1.0	0.51319821249666697	1.0671087947515596	30.0	0.0	51.319821249666695	0.32013263842546785	9.0	0.0	10.263964249933339	19.584096888358804	0	0
-82	207.01425626	213745.54721799999			52	8.0	1.0	0.500876681101174	1.4070280535048429	30.0	0.0	50.087668110117399	0.42210841605145288	9.0	0.0	10.01753362202348	19.439642038074933	0	0
-2	72.080448831799998	282356.694196			2	8.0	1.0	0.48027541670518398	2.3226552860073353	30.0	0.0	48.027541670518396	0.69679658580220061	9.0	0.0	9.6055083341036802	19.302304919905882	0	0
-113	271.077737641	450346.35197399999		[M+2Na-H]+ 226.106431527	NA	11.0	1.0	0.896398380147996	4.5645053674471869	0.0	0.0	89.639838014799594	1.3693516102341561	0.0	0.0	17.927967602959921	19.297319213194076	1	1
-13	90.976571668700004	250976.82257399999		[M+2Na]2+ 135.974832386 [M+H+Na]2+ 157.956786205	NA	11.0	1.0	0.92564707630545895	1.9038856505318014	0.0	0.0	92.564707630545897	0.57116569515954041	0.0	0.0	18.512941526109181	19.08410722126872	1	1
-96	235.056798165	405245.25246699998		[M+Na]+ 212.067595248	NA	11.0	1.0	0.89450228090051398	3.9626236507976267	0.0	0.0	89.450228090051397	1.188787095239288	0.0	0.0	17.89004561801028	19.078832713249568	1	1
-57	161.02951573600001	113125.906367			39	8.0	1.0	0.49830317615519298	0.064242116442208841	30.0	0.0	49.830317615519299	0.019272634932662652	9.0	0.0	9.9660635231038608	18.985336158036525	0	0
-60	163.074508947	208610.26368999999			41	8.0	1.0	0.45467592404127599	1.3384968358826399	30.0	0.0	45.467592404127601	0.40154905076479197	9.0	0.0	9.0935184808255212	18.495067531590315	0	0
-104	249.09581248000001	463754.66145800002		[M+Na]+ 226.106431527	NA	11.0	1.0	0.84938591973964805	4.7434415002203139	0.0	0.0	84.938591973964805	1.423032450066094	0.0	0.0	16.98771839479296	18.410750844859056	1	1
-44	144.03233293400001	156621.003906		[M+Na+K]2+ 226.106431527	NA	11.0	1.0	0.90031048362392696	0.6446914682046917	0.0	0.0	90.031048362392696	0.19340744046140751	0.0	0.0	18.006209672478541	18.199617112939947	1	1
-3	72.080794680400004	242795.036574			3	8.0	1.0	0.41955367613116001	1.794698347854734	30.0	0.0	41.955367613116003	0.53840950435642021	9.0	0.0	8.3910735226232003	17.929483026979621	0	0
-72	184.094429289	224193.336496		[M+Na]+ 161.105236728	NA	11.0	1.0	0.86194197670016603	1.5464555489444947	0.0	0.0	86.194197670016607	0.46393666468334838	0.0	0.0	17.238839534003322	17.702776198686671	1	1
-19	105.00329608200001	142544.56278199999			16	8.0	1.0	0.406114805750659	0.45683900694230889	30.0	0.0	40.611480575065897	0.13705170208269266	9.0	0.0	8.1222961150131798	17.259347817095872	0	0
-108	260.026986373	114329.273026		[M+Na]+ 237.037818099	NA	11.0	1.0	0.85048809927279401	0.08030124578483934	0.0	0.0	85.048809927279407	0.024090373735451802	0.0	0.0	17.009761985455881	17.033852359191332	1	1
-86	216.01457805999999	130393.950893		[M+K]+ 177.051433819	NA	11.0	1.0	0.82815978499439102	0.29468705894026942	0.0	0.0	82.815978499439098	0.088406117682080829	0.0	0.0	16.563195699887821	16.651601817569901	1	1
-118	286.185822336	183219.00904599999	[10][M+1]+		NA	11.0	1.0	0.80901547031749199	0.99964629565035845	0.0	0.0	80.901547031749203	0.29989388869510752	0.0	0.0	16.180309406349842	16.480203295044948	1	1
-55	158.996498108	113123.795573			38	8.0	1.0	0.36843366744629402	0.064213947543221794	30.0	0.0	36.8433667446294	0.019264184262966538	9.0	0.0	7.3686733489258804	16.387937533188847	1	1
-110	263.01303617799999	109641.587791			65	8.0	1.0	0.36774299936933802	0.017743302249190275	30.0	0.0	36.774299936933801	0.0053229906747570823	9.0	0.0	7.3548599873867602	16.360182978061516	1	1
-24	114.091348217	124409.253192			20	8.0	1.0	0.355032840058285	0.21482026710413052	30.0	0.0	35.503284005828498	0.064446080131239147	9.0	0.0	7.1006568011656999	16.165102881296939	1	1
-35	123.044065449	113950.890185			29	8.0	1.0	0.344445937760475	0.075251663482384171	30.0	0.0	34.444593776047498	0.022575499044715251	9.0	0.0	6.8889187552094997	15.911494254254213	1	1
-84	209.080034528	150708.10860199999		[M+NH4+CF3COOH]+ 57.0573988997	NA	11.0	1.0	0.78626976781989799	0.56578289136637572	0.0	0.0	78.626976781989796	0.1697348674099127	0.0	0.0	15.725395356397961	15.895130223807874	1	1
-130	348.079411021	224606.19490100001		[2M+Na+K]2+ 317.107842953	NA	11.0	1.0	0.76882274534682404	1.5519652134150035	0.0	0.0	76.882274534682409	0.46558956402450102	0.0	0.0	15.376454906936482	15.842044470960984	1	1
-8	84.9112399606	122855.946347			5	8.0	1.0	0.33365059204291803	0.19409112744741308	30.0	0.0	33.365059204291803	0.058227338234223922	9.0	0.0	6.6730118408583614	15.731239179092585	1	1
-40	134.01887326600001	114568.31587799999		[M+NH4]+ 115.980254666	NA	11.0	1.0	0.77553075023362406	0.083491312627716099	0.0	0.0	77.55307502336241	0.025047393788314828	0.0	0.0	15.510615004672482	15.535662398460797	1	1
-79	200.04067605	258161.05551000001		[M+Na]+ 177.051433819	NA	11.0	1.0	0.73982560902570604	1.9997604407164371	0.0	0.0	73.982560902570611	0.59992813221493113	0.0	0.0	14.796512180514123	15.396440312729053	1	1
-105	255.13571662199999	217409.04632699999		[M+K]+ 216.175933806	NA	11.0	1.0	0.72488358556470001	1.4559180618809542	0.0	0.0	72.488358556470004	0.43677541856428626	0.0	0.0	14.497671711294002	14.934447129858288	1	1
-33	120.06552054700001	116547.678977			28	8.0	1.0	0.28067369267721798	0.10990624425735443	30.0	0.0	28.067369267721798	0.032971873277206326	9.0	0.0	5.6134738535443596	14.646445726821566	1	1
-38	130.08627747700001	453421.277412		[M+H+HCOOH]+ 83.0757855264	NA	11.0	1.0	0.64682268990574998	4.605540761737422	0.0	0.0	64.682268990574997	1.3816622285212266	0.0	0.0	12.936453798115	14.318116026636227	1	1
-51	155.06789866700001	228083.78179800001		[M+NH4]+ 137.046008617	NA	11.0	1.0	0.65220635490057499	1.5983741922258088	0.0	0.0	65.220635490057504	0.47951225766774264	0.0	0.0	13.044127098011501	13.523639355679244	1	1
-29	117.10227226799999	123295.1875			25	8.0	1.0	0.219765910215446	0.19995287410282972	30.0	0.0	21.9765910215446	0.05998586223084891	9.0	0.0	4.3953182043089205	13.455304066539771	1	1
-124	297.06929167300001	164842.79237000001	[11][M+1]+		NA	11.0	1.0	0.64149809441054595	0.7544126104547566	0.0	0.0	64.1498094410546	0.22632378313642698	0.0	0.0	12.829961888210921	13.056285671347348	1	1
-1	58.064787654600003	113120.598252		[M+H]+ 57.0573988997	NA	11.0	1.0	0.65029710197136603	0.064171278759684466	0.0	0.0	65.029710197136609	0.019251383627905339	0.0	0.0	13.005942039427323	13.025193423055228	1	1
-111	263.20049422099999	161257.53278499999		[M+H+HCOOH]+ 216.175933806	NA	11.0	1.0	0.59523709782155798	0.70656672161297396	0.0	0.0	59.523709782155798	0.21197001648389219	0.0	0.0	11.90474195643116	12.116711972915052	1	1
-23	114.060611798	198789.38003299999		[M+2H]2+ 226.106431527	NA	11.0	1.0	0.58765455985322901	1.2074355008131181	0.0	0.0	58.765455985322902	0.36223065024393541	0.0	0.0	11.753091197064581	12.115321847308516	1	1
-68	176.12230307600001	405471.70079500001	[5][M+1]+		NA	11.0	1.0	0.538697196313905	3.9656456416111303	0.0	0.0	53.869719631390502	1.189693692483339	0.0	0.0	10.7739439262781	11.963637618761439	1	1
-74	189.159780842	119325.78018		[2M+Na]+ 83.0757855264	NA	11.0	1.0	0.59559919305115805	0.14698046948391078	0.0	0.0	59.559919305115805	0.044094140845173234	0.0	0.0	11.911983861023161	11.956078001868335	1	1
-89	219.026545661	162542.28159900001			56	8.0	1.0	0.13541247807373399	0.72371190942627328	30.0	0.0	13.541247807373399	0.21711357282788199	9.0	0.0	2.70824956147468	11.925363134302563	1	1
-39	133.03460666399999	160509.30745299999		[M+H+K]2+ 226.106431527	NA	11.0	1.0	0.57751147922165602	0.6965815294072949	0.0	0.0	57.7511479221656	0.20897445882218846	0.0	0.0	11.55022958443312	11.759204043255309	1	1
-52	156.04218774099999	831094.13623900001		[M+K]+ 117.079749819	NA	11.0	1.0	0.42363824601619399	9.6456482333404381	0.0	0.0	42.363824601619399	2.8936944700021314	0.0	0.0	8.4727649203238808	11.366459390326012	1	1
-112	265.06970606099998	117335.705028		[M+K]+ 226.106431527	NA	11.0	1.0	0.55569488119649302	0.12042258371526132	0.0	0.0	55.5694881196493	0.036126775114578395	0.0	0.0	11.11389762392986	11.150024399044439	1	1
-6	84.080528974499998	132563.31005900001		[M+H]+ 83.0757855264	NA	11.0	1.0	0.53345520994059004	0.32363751986326511	0.0	0.0	53.345520994059001	0.097091255958979536	0.0	0.0	10.669104198811802	10.766195454770781	1	1
-125	298.06407029600001	138663.554301	[11][M+2]+		NA	11.0	1.0	0.51764639395748102	0.40504629961566746	0.0	0.0	51.764639395748105	0.12151388988470023	0.0	0.0	10.352927879149622	10.474441769034321	1	1
-69	177.024652269	114879.949653		[M+Na]+ 154.035454317	NA	11.0	1.0	0.489503237312643	0.087650117479776898	0.0	0.0	48.950323731264298	0.02629503524393307	0.0	0.0	9.7900647462528596	9.8163597814967929	1	1
-75	191.040339821	357072.53015399998		[2M+2K-H]+ 57.0573988997	NA	11.0	1.0	0.43892162385537398	3.319750614034279	0.0	0.0	43.892162385537397	0.99592518421028364	0.0	0.0	8.7784324771074793	9.7743576613177634	1	1
-4	75.091358256800007	195736.137751		[M+NH4]+ 57.0573988997	NA	11.0	1.0	0.46612013459203699	1.1666894718664857	0.0	0.0	46.612013459203702	0.35000684155994571	0.0	0.0	9.3224026918407414	9.6724095334006872	1	1
-76	191.076727616	348157.68681500002		[M+Na]+ 168.087492769	NA	11.0	1.0	0.42379862901992998	3.2007805385551569	0.0	0.0	42.379862901993	0.96023416156654706	0.0	0.0	8.4759725803986008	9.4362067419651474	1	1
-107	259.113428484	116684.024123	[8][M+1]+		NA	11.0	1.0	0.42281966332736498	0.1117257930361724	0.0	0.0	42.281966332736495	0.033517737910851719	0.0	0.0	8.4563932665473001	8.4899110044581523	1	1
-42	139.05833172000001	109961.307651	[3][M+1]+		NA	11.0	1.0	0.40920304471334301	0.022010017258075779	0.0	0.0	40.920304471334305	0.006603005177422734	0.0	0.0	8.184060894266862	8.1906638994442851	1	1
-20	105.110335957	153890.694869	[1][M+1]+		NA	11.0	1.0	0.39787808802633201	0.60825503742724885	0.0	0.0	39.787808802633201	0.18247651122817465	0.0	0.0	7.9575617605266409	8.1400382717548148	1	1
-67	176.01085180999999	255039.29756000001		[M+K]+ 137.046008617	NA	11.0	1.0	0.351456978584063	1.9581000587202333	0.0	0.0	35.145697858406301	0.58743001761606994	0.0	0.0	7.0291395716812604	7.6165695892973302	1	1
-34	122.924530119	120229.772702		[M+K]+ 83.9560037543	NA	11.0	1.0	0.37102696180368899	0.15904440089417005	0.0	0.0	37.102696180368902	0.047713320268251015	0.0	0.0	7.4205392360737807	7.4682525563420317	1	1
-83	207.05063017399999	153240.03061700001		[M+K]+ 168.087492769	NA	11.0	1.0	0.34669125740486101	0.59957181415249317	0.0	0.0	34.669125740486102	0.17987154424574794	0.0	0.0	6.9338251480972204	7.1136966923429688	1	1
-61	163.115825653	158881.51287599999	[4][M+1]+		NA	11.0	1.0	0.34467004289832398	0.67485833850802335	0.0	0.0	34.467004289832396	0.20245750155240699	0.0	0.0	6.8934008579664798	7.0958583595188864	1	1
-26	115.03661447499999	127907.266378		[M+2Na]2+ 184.104369884	NA	11.0	1.0	0.32435940540298203	0.2615018381581955	0.0	0.0	32.435940540298205	0.078450551447458647	0.0	0.0	6.487188108059641	6.5656386595070995	1	1
-37	130.049888813	174680.456305		[M+H]+ 129.042615426	NA	11.0	1.0	0.24613526832348701	0.88569788114090175	0.0	0.0	24.6135268323487	0.26570936434227049	0.0	0.0	4.9227053664697404	5.1884147308120108	1	1
-32	119.08960675599999	120996.805775	[2][M+1]+		NA	11.0	1.0	0.249486912941528	0.16928058554932626	0.0	0.0	24.948691294152798	0.050784175664797877	0.0	0.0	4.9897382588305597	5.0405224344953572	1	1
-99	239.08902660199999	195155.20764800001		[M+Na]+ 216.099775426	NA	11.0	1.0	0.17497138985675301	1.1589368624740521	0.0	0.0	17.497138985675299	0.34768105874221561	0.0	0.0	3.49942779713506	3.8471088558772757	1	1
-92	226.95152202400001	223744.275219		[3M+2Na]2+ 135.974832386 [M+Na+HCOOH]+ 157.956786205	NA	11.0	1.0	0.122058117831484	1.5404627510917581	0.0	0.0	12.2058117831484	0.46213882532752742	0.0	0.0	2.4411623566296803	2.9033011819572079	1	1
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+113	271.077737641	450346.351974		[M+2Na-H]+ 226.106431527	NA	11.0	1.0	0.896398380147996	4.564505367447187	0.0	0.0	89.6398380147996	1.369351610234156	0.0	0.0	17.92796760295992	19.297319213194076	1	1
+13	90.9765716687	250976.822574		[M+2Na]2+ 135.974832386 [M+H+Na]2+ 157.956786205	NA	11.0	1.0	0.925647076305459	1.9038856505318014	0.0	0.0	92.5647076305459	0.5711656951595404	0.0	0.0	18.51294152610918	19.08410722126872	1	1
+96	235.056798165	405245.252467		[M+Na]+ 212.067595248	NA	11.0	1.0	0.894502280900514	3.9626236507976267	0.0	0.0	89.4502280900514	1.188787095239288	0.0	0.0	17.89004561801028	19.078832713249568	1	1
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+104	249.09581248	463754.661458		[M+Na]+ 226.106431527	NA	11.0	1.0	0.849385919739648	4.743441500220314	0.0	0.0	84.9385919739648	1.423032450066094	0.0	0.0	16.98771839479296	18.410750844859056	1	1
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+118	286.185822336	183219.009046	[10][M+1]+		NA	11.0	1.0	0.809015470317492	0.9996462956503585	0.0	0.0	80.9015470317492	0.2998938886951075	0.0	0.0	16.180309406349842	16.480203295044948	1	1
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+84	209.080034528	150708.108602		[M+NH4+CF3COOH]+ 57.0573988997	NA	11.0	1.0	0.786269767819898	0.5657828913663757	0.0	0.0	78.6269767819898	0.1697348674099127	0.0	0.0	15.72539535639796	15.895130223807874	1	1
+130	348.079411021	224606.194901		[2M+Na+K]2+ 317.107842953	NA	11.0	1.0	0.768822745346824	1.5519652134150035	0.0	0.0	76.88227453468241	0.465589564024501	0.0	0.0	15.376454906936482	15.842044470960984	1	1
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+69	177.024652269	114879.949653		[M+Na]+ 154.035454317	NA	11.0	1.0	0.489503237312643	0.0876501174797769	0.0	0.0	48.9503237312643	0.02629503524393307	0.0	0.0	9.79006474625286	9.816359781496793	1	1
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+4	75.0913582568	195736.137751		[M+NH4]+ 57.0573988997	NA	11.0	1.0	0.466120134592037	1.1666894718664857	0.0	0.0	46.6120134592037	0.3500068415599457	0.0	0.0	9.322402691840741	9.672409533400687	1	1
+76	191.076727616	348157.686815		[M+Na]+ 168.087492769	NA	11.0	1.0	0.42379862901993	3.200780538555157	0.0	0.0	42.379862901993	0.9602341615665471	0.0	0.0	8.4759725803986	9.436206741965147	1	1
+107	259.113428484	116684.024123	[8][M+1]+		NA	11.0	1.0	0.422819663327365	0.1117257930361724	0.0	0.0	42.281966332736495	0.03351773791085172	0.0	0.0	8.4563932665473	8.489911004458152	1	1
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+99	239.089026602	195155.207648		[M+Na]+ 216.099775426	NA	11.0	1.0	0.174971389856753	1.1589368624740521	0.0	0.0	17.4971389856753	0.3476810587422156	0.0	0.0	3.49942779713506	3.8471088558772757	1	1
+92	226.951522024	223744.275219		[3M+2Na]2+ 135.974832386 [M+Na+HCOOH]+ 157.956786205	NA	11.0	1.0	0.122058117831484	1.5404627510917581	0.0	0.0	12.2058117831484	0.4621388253275274	0.0	0.0	2.4411623566296803	2.903301181957208	1	1
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