Compound	B_POS C1	B_POS C2	MIX FEN_POS C	BR_POS C	BOL1_POS C	BOL2_POS C	BOL3_POS C	QC MIX2_POS C01	B_POS C3	MAD1_POS C	MAD2_POS C	MAD3_POS C	QC MIX2_POS C02	B_POS C4	NTC1_POS C	NTC2_POS C	NTC3_POS C	QC MIX2_POS C03	B_POS C5	POL1_POS C	POL2_POS C	POL3_POS C	QC MIX2_POS C04	B F_POS C	MIX FEN F_POS C
Factors	Mixture:Blank	Mixture:Blank	Mixture:Phenolics mixture	Mixture:Blank	Mixture:BOL	Mixture:BOL	Mixture:BOL	Mixture:Quality Control mixture	Mixture:Blank	Mixture:MAD	Mixture:MAD	Mixture:MAD	Mixture:Quality Control mixture	Mixture:Blank	Mixture:NTC	Mixture:NTC	Mixture:NTC	Mixture:Quality Control mixture	Mixture:Blank	Mixture:POL	Mixture:POL	Mixture:POL	Mixture:Quality Control mixture	Mixture:Blank	Mixture:Phenolics mixture
0.41_190.4906m/z	0	0	0	0	18.26159552	19.53836163	15.39678165	16.85007286	0	7.58419973	17.21014974	15.80454445	22.4734705	0	12.54733368	19.37020659	15.30480425	22.77718403	0	4.981780765	12.61869062	0	0	0	0
0.41_197.9904m/z	0	0	0	0	179.6948775	172.6624173	178.430304	187.6223436	0	117.0175681	193.2303251	183.6711068	249.6600948	0	243.1236175	312.8246776	281.0199414	295.6643138	0	316.719272	302.2650513	345.8898322	346.1202528	0	0
0.41_239.0169m/z	0	0	0	0	160.4569881	148.1822249	148.7878098	163.3421172	0	88.93921599	143.793853	126.7301479	179.2941999	0	168.9747237	210.6223953	177.4028548	197.597333	0	217.4189568	195.8619145	199.2946184	201.8767286	0	0
0.41_254.9424m/z	0	0	0	0	50.34963987	35.06933966	51.09801001	48.32887205	0	161.7466128	49.50681814	45.47164241	30.72752689	0	57.54654499	28.93517644	100.8545898	37.20584663	0	68.3440904	47.44591401	19.17331861	35.4560006	0	0
0.41_295.9676m/z	0	0	0	0	55.50703997	41.24188373	55.97882751	46.47294992	0	122.3890583	46.15357696	44.19256993	39.02410034	0	46.63437024	22.08775917	132.7631251	37.46033787	0	58.91874687	57.49600242	12.56090254	40.58420408	0	0
0.41_411.8658n	0	0	0	0	123.3913875	108.8010287	97.86049255	80.47718187	0	37.55210371	48.66435273	26.81605383	61.46492005	0	23.93587559	9.184780423	17.21554648	22.14703399	0	17.85963725	12.21247635	5.511957901	11.97319653	0	0
0.41_440.9178m/z	0	0	0	0	8.381751159	8.437304383	9.376418957	8.46743384	0	0	4.058736345	0	12.23707505	0	0	17.36809803	8.777446846	7.387461192	0	17.51054487	5.31145268	25.59657866	15.40480296	0	0
0.41_452.8765n	0	0	0	0	135.7343478	105.4574607	84.92257039	146.1243343	0	14.07248391	60.75220385	45.36982883	117.4684659	0	77.50787255	181.9254089	76.21161304	78.21365532	0	169.7245196	77.61874978	154.5708733	133.3527883	0	0
0.41_452.9008m/z	0	0	0	0	17.18121406	3.456396827	3.037167419	4.359309465	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
0.41_467.9041n	0	0	0	0	81.82916776	65.39759728	55.31593949	89.05331386	0	0	47.29159728	16.38778527	65.71155472	0	29.42896752	96.94414456	30.1045209	33.66117991	0	81.7620997	32.22661806	75.63329622	62.25582845	0	0
0.41_640.8642m/z	0	0	0	0	11.70362594	4.094123986	8.455611736	15.57327665	0	0	0	0	13.91229248	0	0	33.77126586	0	0	0	5.684026562	0	0	0	0	0
0.41_655.8224n	0	0	0	0	119.9493081	96.18533639	70.32400297	148.0983915	0	0	36.76212955	18.05853094	122.1335753	0	37.95773071	160.3883877	34.13296393	16.56849525	0	103.7171158	55.36530756	88.79620496	33.56347008	0	0
0.41_660.8449m/z	0	0	0	0	58.23718063	44.00910858	27.94278463	58.37562657	0	0	13.60968638	0	27.10146111	0	14.5857958	31.65462521	7.949103254	0	0	28.02698154	0	25.69998654	0	0	0
0.42_100.0243m/z	0	0	0	0	183.6077347	172.7473807	171.4977043	196.4424152	0	145.4379414	209.2075047	185.9133103	264.1003265	0	263.3707362	341.5948803	290.2244121	317.9834597	0	379.5496715	380.1936173	388.3313146	397.597844	0	0
0.42_105.0032m/z	0	0	0	0	34.23630678	33.78121835	33.48782366	37.225667	0	23.70232631	33.75648211	33.39424525	46.65257645	0	44.46591359	55.04276652	37.30154626	39.86657959	0	54.81380502	45.87219152	40.68923233	40.54846474	0	0
0.42_113.0099m/z	0	0	0	0	12.28322338	13.79153057	12.50593559	12.92830624	0	8.279170329	9.919302016	11.64045298	13.73445511	0	7.385696127	13.16083523	5.857567902	11.6555678	0	19.95351005	15.18706382	5.791464528	12.74466434	0	0
0.42_114.0403m/z	0	0	0	0	10.60605492	13.49425179	9.511772692	14.87691986	0	2.652749198	4.942391421	10.06202999	19.72285965	0	13.90875814	20.21636179	9.394066652	9.53382225	0	23.28179984	10.04153461	10.35113828	17.38642162	0	0
0.42_130.5224m/z	0	0	0	0	27.08145271	22.6775199	20.51606682	25.42285115	0	12.10391758	23.51030458	16.09862254	26.0214552	0	20.17483678	48.00008208	25.89624857	24.99731312	0	29.09302911	25.61912596	25.58127543	25.63036009	0	0
0.42_151.0695m/z	0	0	0	0	7.03673013	16.11947949	13.45033018	17.06940454	0	0	9.31190903	7.718685602	0	0	8.156316067	4.852266629	4.567065661	6.629159112	0	11.13969496	8.423894299	7.615504447	5.724773822	0	0
0.42_159.0147m/z	0	0	0	0	8.8520196	10.46007357	11.98649836	9.128353588	0	0	9.001588751	2.8286554	6.904211588	0	3.766176985	0	9.057912558	8.297539005	0	0	0	0	0	0	0
0.42_209.0260m/z	0	0	0	0	32.55245072	30.51702149	25.28150743	40.01744188	0	8.737027756	21.37543075	20.5658526	47.7183156	0	25.35200507	46.67621148	32.82231375	36.06338577	0	37.9535512	35.55780278	50.3252891	44.8342205	0	0
0.42_216.9508m/z	0	0	0	0	72.25247887	85.91212057	80.29366664	97.54918868	0	93.56200381	92.13343117	96.17862895	118.8352619	0	112.8199379	146.4501301	117.1988724	119.1383146	0	149.3609875	120.4023977	124.4243499	127.7423922	0	0
0.42_237.0205m/z	0	0	0	0	103.1363223	99.19156087	93.77137904	129.7051968	0	52.3202044	96.98780894	82.39212547	151.658936	0	125.8233716	221.1776607	143.0662725	178.9570555	0	211.7050115	174.5325404	243.9980811	215.8942918	0	0
0.42_240.9922n	0	0	0	0	4420.361962	4407.838716	4446.817957	5197.661158	0	2896.163099	4618.845257	4027.980523	6462.425277	0	6338.132863	9726.481476	6810.412828	7667.242413	0	10257.81258	9156.66917	10904.1937	10718.52976	0	0
0.42_242.9518m/z	0	0	0	0	26.87276204	21.05838488	22.96952394	29.33930734	0	12.40624988	24.07018258	21.24740942	24.87702417	0	33.57817231	38.30026299	37.08931652	32.21705803	0	33.31167144	32.60020131	48.86895125	33.95476662	0	0
0.42_255.0081n	0	0	0	0	238.8268109	226.9885297	204.8990989	227.3240296	0	77.28522997	154.6438841	131.7372678	290.7969379	0	228.3166609	345.287433	266.2902948	254.1799328	0	353.2857244	351.8325977	380.9172129	422.9120604	0	0
0.42_268.9483m/z	0	0	0	0	154.1138617	141.9057683	131.0631331	184.2770769	0	67.39078467	140.6012992	114.8196163	215.231823	0	192.0253747	354.7625682	201.0513579	214.8075611	0	332.4956657	258.9851089	367.1324917	325.4879265	0	0
0.42_277.0262m/z	0	0	0	0	35.47769974	41.76360502	28.41761516	37.94362986	0	13.25207898	24.20379165	19.40355714	32.61845996	0	24.33155655	40.24468049	29.02440212	25.12592128	0	35.29447056	27.51216179	32.46293364	24.29270919	0	0
0.42_306.9631m/z	0	0	0	0	144.9734572	140.1721576	143.1923915	154.3733436	0	82.26373801	142.6154453	113.9412274	153.9419187	0	148.4191869	191.3709796	136.9995483	152.0404747	0	178.3804115	137.6295997	169.7150171	182.941271	0	0
0.42_309.9733m/z	0	0	0	0	86.53903434	93.49050342	77.47395276	110.313302	0	33.20987052	74.95786623	56.95105863	118.9869694	0	92.83848003	192.814814	90.0421676	109.5592312	0	165.4350481	116.1368205	164.9317674	158.5638104	0	0
0.42_328.8999n	0	0	0	0	36.18635576	21.0717857	18.15983872	14.92602604	0	8.009084246	10.99445608	2.5172586	4.673843384	0	3.475516415	3.039146862	12.12396665	4.549904861	0	0	4.599877589	0	0	0	0
0.42_348.9325m/z	0	0	0	0	27.30319932	31.16863463	18.27295416	28.49796006	0	16.07953085	11.18544809	20.68821628	25.03262305	0	10.38245643	18.61601594	5.538638466	11.88851029	0	6.238445243	11.95727519	0	0	0	0
0.42_369.9222m/z	0	0	0	0	15.02319498	14.77029754	7.273480452	10.95349732	0	6.428665307	3.105731316	0	2.006161841	0	5.129345127	1.430749731	0	0	0	0	0	0	0	0	0
0.42_377.9488n	0	0	0	0	476.5558518	467.9459248	398.8376106	645.1691929	0	161.646637	400.2955182	288.9556818	717.7327518	0	531.59997	1298.761979	545.0881191	607.2626684	0	1188.437827	721.2437926	1180.700194	1063.01416	0	0
0.42_379.9466n	0	0	0	0	546.3672543	510.7255041	461.1530043	688.7534527	0	182.9450918	422.6031288	304.0012875	704.6697706	0	535.1782491	1169.820191	525.1384273	562.2320943	0	1074.576754	668.1367233	986.9851518	921.0672403	0	0
0.42_384.9244m/z	0	0	0	0	398.7522566	382.9339859	334.8127215	528.258775	0	126.7800292	345.7388729	259.6865405	588.3309965	0	472.6930542	987.5203174	491.1369447	524.2281094	0	905.5163042	594.6897625	923.2473516	789.39822	0	0
0.42_385.8757m/z	0	0	0	0	433.4321552	397.2464524	415.249653	483.716129	0	245.3163884	427.4260665	326.3573153	617.8312135	0	659.543079	856.7959623	719.5037996	678.7418934	0	1030.998611	920.9825222	989.4432352	993.7079564	0	0
0.42_398.9068m/z	0	0	0	0	16.91757005	24.21510045	15.46830343	26.08289057	0	12.82530065	10.76165836	18.64374486	28.40473962	0	18.02260641	43.61952963	17.26539956	14.62314994	0	34.03543954	12.65173559	19.1552644	22.48533301	0	0
0.42_413.8729m/z	0	0	0	0	46.38947535	42.59474946	31.90712892	31.19134301	0	22.88824588	26.60975054	12.25786093	29.05063885	0	24.08555776	21.21144522	36.08590443	21.53716053	0	37.37542961	27.27002436	10.75442081	18.44171423	0	0
0.42_418.9350n	0	0	0	0	93.84538862	77.02190934	69.33739649	70.0735639	0	11.92442951	44.65336058	23.32727064	41.58758545	0	38.36953815	41.88773785	34.29315938	23.53034497	0	36.20212007	29.79152225	25.73829659	26.56299297	0	0
0.42_423.9547m/z	0	0	0	0	78.89825343	78.73227782	62.592199	121.7049811	0	14.3402671	63.78072644	37.14369881	129.6083466	0	87.50137732	254.2954255	81.2835425	98.46282966	0	212.4701062	126.8797935	214.0796411	192.4732691	0	0
0.42_425.9516m/z	0	0	0	0	193.7703781	177.0896291	156.4895103	244.9709981	0	43.95454969	137.0739973	96.45562667	237.1239645	0	168.5275121	379.8724725	183.9634242	171.6985923	0	329.5878652	202.3416255	339.4511947	285.816246	0	0
0.42_439.2914m/z	0	0	0	0	26.7190642	25.125821	20.12539889	24.65405257	0	12.0218255	20.75990798	12.97566726	20.90466309	0	11.17928942	19.0603567	11.47394246	14.83803783	0	14.11360402	9.284845814	12.95570162	12.44064546	0	0
0.42_442.9152m/z	0	0	0	0	86.64016456	83.48366844	56.04966667	93.72167743	0	11.4429499	56.15495158	31.03934501	74.71361895	0	37.53048644	101.5989474	55.02468547	40.98427226	0	85.86749757	51.8289463	88.04130065	60.77803931	0	0
0.42_455.9061m/z	0	0	0	0	25.02803634	14.88753921	11.70601045	15.11981032	0	6.271297402	8.164389079	0	11.44961504	0	0	3.689860646	5.745853663	0	0	3.942707652	0	0	0	0	0
0.42_463.9105n	0	0	0	0	73.3863371	53.91737834	48.7736017	69.84022882	0	14.34690899	26.27497686	13.65926957	38.42829994	0	18.47437382	41.69590804	27.97659221	11.51165774	0	34.7864741	13.84195125	23.89151771	15.55206713	0	0
0.42_483.8842n	0	0	0	0	26.90964742	16.91097486	9.214727973	33.85591784	0	4.79137033	4.16228342	0	7.52758801	0	5.015702204	8.098214393	0	0	0	3.498442664	9.933667323	6.277763771	0	0	0
0.42_488.9072m/z	0	0	0	0	33.6123013	25.85483796	15.69496372	28.88206189	0	6.494440011	19.80206749	12.42508851	23.00239551	0	8.296748963	23.59707851	14.22946644	8.747433287	0	17.31787966	0	26.98476981	14.05092699	0	0
0.42_496.9077m/z	0	0	0	0	30.52584271	25.21826529	16.83865182	34.62380943	0	0.572734106	22.14750099	13.6490383	40.51852672	0	20.64168367	68.40069591	10.49478074	21.58846151	0	61.21899957	25.21307326	50.38338448	45.83535476	0	0
0.42_498.9047m/z	0	0	0	0	74.66498947	50.60389155	42.82856826	84.48281814	0	4.337038238	33.56219879	27.73955925	72.58756605	0	48.20609883	130.8287175	51.83010866	49.20801977	0	111.0562312	56.59352658	115.4237679	94.26299841	0	0
0.42_512.8859m/z	0	0	0	0	9.708314539	15.86051936	8.122401225	19.29079087	0	0	6.401224234	0	13.52453866	0	8.913392247	24.04388859	0	0	0	19.37500681	7.670001171	9.511643525	7.26396014	0	0
0.42_513.8969n	0	0	0	0	58.46305425	58.8793873	31.4724068	79.6303148	0	4.568630521	34.9762123	20.83585806	46.49920642	0	32.49061908	112.3035216	39.23102029	38.52937925	0	88.43101251	27.1746656	66.43163618	63.70761244	0	0
0.42_516.9140m/z	0	0	0	0	119.2142075	105.1884396	83.23157467	146.5795719	0	18.18325604	73.13252744	39.10813068	131.3960986	0	88.66966554	200.2808143	71.96390763	75.98547502	0	154.4406329	87.46391991	146.6855084	133.3848796	0	0
0.42_527.8863n	0	0	0	0	135.2381025	97.69231831	72.00202788	120.5762304	0	9.05339952	45.50682298	25.49906958	65.68865991	0	43.65932813	79.83164073	9.554610646	31.30574707	0	56.44156137	19.08659177	49.42850752	40.03097518	0	0
0.42_530.8821m/z	0	0	0	0	96.93547623	67.91126758	61.56415659	94.33880132	0	5.574767121	47.49215513	26.21686499	66.00466919	0	34.09892332	73.85860981	45.33126443	39.80093645	0	66.79005645	41.767246	53.53463883	23.72307056	0	0
0.42_538.8632n	0	0	0	0	154.8243907	135.1842343	124.7849649	188.6194827	0	16.22537784	79.41702155	35.53848065	155.2590679	0	92.34267193	282.1060603	96.02651396	83.13442487	0	235.9885366	89.37227548	255.8776215	189.6021975	0	0
0.42_538.8856m/z	0	0	0	0	8.934378423	8.499414403	5.758234293	13.20064566	0	0.580665561	2.805792776	0	7.593749762	0	0	16.83433698	0	0	0	9.599976472	0	7.676976594	0	0	0
0.42_539.9279m/z	0	0	0	0	36.25226791	35.9052123	23.51960209	54.37848284	0	0	1.966742254	0	14.379547	0	0	42.42706052	0	7.587508357	0	26.74702933	0	9.834038179	0	0	0
0.42_553.8901n	0	0	0	0	94.3487019	83.85512083	61.87210426	119.4122998	0	6.225460847	36.17303892	26.82490525	93.86547905	0	46.49870327	166.6509161	41.30888388	32.12273747	0	145.9425318	57.17124058	119.558567	95.63464761	0	0
0.42_566.8502m/z	0	0	0	0	5.018902453	2.268961694	3.950166218	6.49805388	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
0.42_568.8707m/z	0	0	0	0	4.925303229	9.657445949	3.959327288	10.97196715	0	0	0	4.315283461	8.013031006	0	0	8.720042256	0	0	0	0	0	0	0	0	0
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