--- a/test-data/batch04_S01_rep01_247_2_248_3_249.txt	Sat Apr 11 16:50:23 2020 -0400
+++ b/test-data/batch04_S01_rep01_247_2_248_3_249.txt	Tue Apr 28 17:43:04 2020 -0400
@@ -1,238 +1,238 @@
 mz	intensity	snr	present	fraction	rsd	occurrence	purity	intra_count	flags
-98.9954985809	75661.9152344	29.1450101692	3.0	1.0	3.24620218295	3.0	1.0	1.0	1
-104.106969562	29157.5138579	11.4029541309	2.0	0.666666666667	1.81090910662	2.0	1.0	1.0	1
-112.05230127	69397.7929688	26.6706097673	3.0	1.0	15.0331582108	3.0	1.0	1.0	1
-118.086254325	171352.920833	65.9129785479	3.0	1.0	7.45508041745	3.0	1.0	1.0	1
-123.013846528	33188.405136	12.8361207096	3.0	1.0	10.4918660185	3.0	1.0	1.0	1
-128.010842465	32625.4074508	12.5887141682	3.0	1.0	1.3096676284	3.0	1.0	1.0	1
-128.994852728	47105.5606771	18.1738870974	3.0	1.0	2.43755566223	3.0	1.0	1.0	1
-131.009840858	32450.8670573	12.5029416526	3.0	1.0	3.90521799017	3.0	1.0	1.0	1
-131.010519286	101834.059896	39.2420940643	3.0	1.0	2.31530284585	3.0	1.0	1.0	1
-131.018941789	45483.2532552	17.5236947432	3.0	1.0	3.14195258787	3.0	1.0	1.0	1
-132.074588333	37785.3966146	14.5521229306	3.0	1.0	4.45574174217	3.0	1.0	1.0	1
-132.075015393	87564.9338542	33.7015165238	3.0	1.0	5.43871846576	3.0	1.0	1.0	1
-132.075577059	449483.561458	172.921630576	3.0	1.0	6.83759179209	3.0	1.0	1.0	1
-132.076109099	2035922.99167	783.074503416	3.0	1.0	7.07103351963	3.0	1.0	1.0	1
-132.07666587	20506869.8	7890.53014739	3.0	1.0	5.99785588378	3.0	1.0	1.0	1
-132.077192467	2360257.82083	908.060331335	3.0	1.0	6.4928854907	3.0	1.0	1.0	1
-132.077966831	51068.0911459	19.7999598644	2.0	0.666666666667	0.313439588548	2.0	1.0	1.0	1
-132.101249828	80324.7497396	31.0065089557	3.0	1.0	9.86407823531	3.0	1.0	1.0	1
-132.101909513	275370.386979	106.320383274	3.0	1.0	8.95875911524	3.0	1.0	1.0	1
-133.073131884	36743.0329427	14.1627966488	3.0	1.0	1.98785365434	3.0	1.0	1.0	1
-133.073798826	126032.773438	48.5067629241	3.0	1.0	7.19002823728	3.0	1.0	1.0	1
-133.078936148	40203.8609375	15.4655233304	3.0	1.0	6.21156902249	3.0	1.0	1.0	1
-133.079469793	148157.292969	57.0005637827	3.0	1.0	6.20474385818	3.0	1.0	1.0	1
-133.080112353	571837.39375	220.002640213	3.0	1.0	6.41134484383	3.0	1.0	1.0	1
-133.080628397	53255.8532986	20.2645705597	3.0	1.0	9.19134519871	3.0	1.0	1.0	1
-134.080984201	61401.8567708	23.6425345661	3.0	1.0	5.59571272155	3.0	1.0	1.0	1
-135.002850005	40844.759375	15.7389691415	3.0	1.0	2.90071997123	3.0	1.0	1.0	1
-136.04742307	58446.9075521	22.4742009609	3.0	1.0	9.16098177073	3.0	1.0	1.0	1
-136.048120933	399714.763542	153.800490893	3.0	1.0	8.06875526501	3.0	1.0	1.0	1
-136.048695528	33801.1007161	12.9021969764	3.0	1.0	12.5690372832	3.0	1.0	1.0	1
-136.061757502	35140.682487	13.5289343462	3.0	1.0	5.34421558583	3.0	1.0	1.0	1
-136.940046778	91467.1914063	35.1791189379	3.0	1.0	6.34203239277	3.0	1.0	1.0	1
-137.029490029	46092.2585937	17.8027145046	3.0	1.0	23.3460247502	3.0	1.0	1.0	1
-137.045774736	59685.0216146	22.9101033887	3.0	1.0	15.8069835971	3.0	1.0	1.0	1
-139.015603644	75417.1070313	29.0717840023	3.0	1.0	0.564991059457	3.0	1.0	1.0	1
-140.066911871	27727.3874024	10.4351781971	2.0	0.666666666667	2.0161163326	2.0	1.0	1.0	1
-140.067470449	67655.2373698	26.0012626069	3.0	1.0	10.6695990543	3.0	1.0	1.0	1
-140.068204556	421695.090625	162.171595168	3.0	1.0	8.490171542	3.0	1.0	1.0	1
-144.101949419	53353.3583333	20.5234147547	3.0	1.0	10.6365142194	3.0	1.0	1.0	1
-146.116754363	30312.1079055	11.7347068919	3.0	1.0	6.31421743606	3.0	1.0	1.0	1
-146.117598873	176395.807813	68.0448555761	3.0	1.0	5.62311174674	3.0	1.0	1.0	1
-146.165216189	39563.0611545	15.209643774	3.0	1.0	27.531109768	3.0	1.0	1.0	1
-147.075011136	92778.5830729	35.7072823486	3.0	1.0	3.64515725211	3.0	1.0	1.0	1
-147.075627085	368217.978125	141.614224422	3.0	1.0	6.08370696224	3.0	1.0	1.0	1
-147.076369718	2589303.19167	995.488692629	3.0	1.0	8.05887446548	3.0	1.0	1.0	1
-147.112839922	39939.0320963	15.3596100852	3.0	1.0	3.88930609801	3.0	1.0	1.0	1
-148.002465779	50918.9657552	19.626216186	3.0	1.0	2.80333469303	3.0	1.0	1.0	1
-148.003083125	142174.205729	54.8042362232	3.0	1.0	3.8525290551	3.0	1.0	1.0	1
-148.00388917	861803.833333	332.410853955	3.0	1.0	4.84620102193	3.0	1.0	1.0	1
-148.004532676	71481.8338542	27.5707172754	3.0	1.0	5.04143458689	3.0	1.0	1.0	1
-148.059620112	59911.4585937	23.0818703511	3.0	1.0	5.08973920304	3.0	1.0	1.0	1
-148.060469937	343706.757292	132.401997754	3.0	1.0	6.27560695238	3.0	1.0	1.0	1
-148.061106768	29198.8929986	11.352292313	2.0	0.666666666667	1.72499710592	2.0	1.0	1.0	1
-148.079814832	88914.2354166	34.1915179905	3.0	1.0	5.09596815429	3.0	1.0	1.0	1
-150.976841441	136740.753646	52.7082207875	3.0	1.0	6.51737847815	3.0	1.0	1.0	1
-152.022107997	85044.7835938	32.6922781816	3.0	1.0	16.1621842552	3.0	1.0	1.0	1
-156.041299644	40625.5928819	16.7298237531	3.0	1.0	17.3769989204	3.0	1.0	1.0	1
-156.04210896	314133.819287	129.373547053	3.0	1.0	17.6757973857	3.0	1.0	1.0	1
-156.076739228	30864.4441821	12.7332443974	3.0	1.0	2.62596235385	3.0	1.0	1.0	1
-160.133200667	91214.1764915	37.6588394362	3.0	1.0	0.759673153954	3.0	1.0	1.0	1
-161.128435059	48946.6908045	20.1752219396	3.0	1.0	9.4543395935	3.0	1.0	1.0	1
-162.110698742	79060.7282631	32.6255898833	3.0	1.0	2.34362357824	3.0	1.0	1.0	1
-162.112344468	3998792.83144	1649.89025387	3.0	1.0	4.64625015617	3.0	1.0	1.0	1
-162.113092911	350395.191367	144.575605326	3.0	1.0	4.19891648383	3.0	1.0	1.0	1
-163.045143247	28647.7264323	11.8182139938	3.0	1.0	4.30080425306	3.0	1.0	1.0	1
-163.114842934	27727.4832012	11.4577517246	3.0	1.0	4.32664636591	3.0	1.0	1.0	1
-163.11582752	231284.080374	95.4530369747	3.0	1.0	3.9830067066	3.0	1.0	1.0	1
-163.976860634	111374.140684	45.9819102429	3.0	1.0	3.11808843942	3.0	1.0	1.0	1
-163.977772181	950393.925663	392.376498483	3.0	1.0	0.962196213141	3.0	1.0	1.0	1
-165.975937088	69493.0027423	28.6812937849	3.0	1.0	3.18712413778	3.0	1.0	1.0	1
-166.086250127	47600.7256846	19.6600308029	3.0	1.0	3.08702474341	3.0	1.0	1.0	1
-166.950729928	110465.472577	45.5710384955	3.0	1.0	3.91032869976	3.0	1.0	1.0	1
-167.021729145	157527.609217	65.0245470428	3.0	1.0	1.4027966935	3.0	1.0	1.0	1
-168.00576552	67019.9925525	27.6596723274	3.0	1.0	1.48804691134	3.0	1.0	1.0	1
-169.058371327	83479.8228378	34.4479945792	3.0	1.0	1.39090455656	3.0	1.0	1.0	1
-170.031627479	63670.523911	26.2370255633	3.0	1.0	14.0037519175	3.0	1.0	1.0	1
-170.032607054	628735.534091	259.109789326	3.0	1.0	13.0671257426	3.0	1.0	1.0	1
-172.030752313	41198.208067	16.9909428614	3.0	1.0	9.91809324514	3.0	1.0	1.0	1
-172.984692285	59509.2936691	24.5757517546	3.0	1.0	5.59133741377	3.0	1.0	1.0	1
-173.080842158	109159.824712	45.0510309736	3.0	1.0	1.22392662804	3.0	1.0	1.0	1
-174.895946971	47887.6653153	19.7665266095	3.0	1.0	5.81946837082	3.0	1.0	1.0	1
-175.001681537	29075.0419116	12.0902301177	3.0	1.0	6.7662580958	3.0	1.0	1.0	1
-175.118966325	71806.3585365	29.6325758677	3.0	1.0	3.21745863562	3.0	1.0	1.0	1
-176.102979388	156071.826665	64.4142199996	3.0	1.0	5.00399285757	3.0	1.0	1.0	1
-191.040092185	68531.7921106	28.2921152043	3.0	1.0	6.45319328969	3.0	1.0	1.0	1
-200.067008263	57407.8662603	23.6056160166	3.0	1.0	29.7352260836	3.0	1.0	1.0	1
-200.068348605	376787.278014	155.109908421	3.0	1.0	22.0294009928	3.0	1.0	1.0	1
-201.933716782	284592.552715	117.512065403	3.0	1.0	4.84001820809	3.0	1.0	1.0	1
-202.066514029	31272.8382162	12.7732910828	2.0	0.666666666667	11.8907960023	2.0	1.0	1.0	1
-202.18018014	35768.1149138	14.759327	3.0	1.0	6.03789873246	3.0	1.0	1.0	1
-203.040083873	163282.826468	67.4040483492	3.0	1.0	4.71639210871	3.0	1.0	1.0	1
-203.051218596	64573.8773378	26.6529754807	3.0	1.0	3.48798548667	3.0	1.0	1.0	1
-203.052602167	428675.28125	176.988021752	3.0	1.0	2.43458757743	3.0	1.0	1.0	1
-203.931846748	42556.8198538	17.5671512792	3.0	1.0	5.23251185041	3.0	1.0	1.0	1
-204.056017623	28555.8812397	11.8161616815	3.0	1.0	3.42764381206	3.0	1.0	1.0	1
-204.121487897	540260.536616	222.972124841	3.0	1.0	1.57821845622	3.0	1.0	1.0	1
-204.122807762	8535363.9053	3525.53976256	3.0	1.0	2.57950870814	3.0	1.0	1.0	1
-204.123969413	637690.522254	263.377489596	3.0	1.0	2.42106261829	3.0	1.0	1.0	1
-205.055744868	53398.3073805	22.0258326279	3.0	1.0	3.97846176428	3.0	1.0	1.0	1
-205.124997964	99238.2958689	40.9965299845	3.0	1.0	3.40344866526	3.0	1.0	1.0	1
-205.126370729	604875.090751	249.834282356	3.0	1.0	3.20750221739	3.0	1.0	1.0	1
-206.05532194	27713.4003581	11.4210228614	3.0	1.0	7.55874823964	3.0	1.0	1.0	1
-206.127316991	45013.9758424	18.5953076191	3.0	1.0	3.74958981388	3.0	1.0	1.0	1
-207.014279992	85621.5451783	35.3365523063	3.0	1.0	1.61148602107	3.0	1.0	1.0	1
-207.078225822	34503.327617	14.2361444326	3.0	1.0	4.42320835996	3.0	1.0	1.0	1
-207.988550466	27492.0458985	11.2876774111	2.0	0.666666666667	9.37804947661	2.0	1.0	1.0	1
-210.08734756	50703.6310369	20.9367772161	3.0	1.0	4.73737176236	3.0	1.0	1.0	1
-210.08912563	27876.122526	11.5275722745	3.0	1.0	2.96126625576	3.0	1.0	1.0	1
-210.985283169	34248.8084902	14.1466575878	3.0	1.0	3.19350558942	3.0	1.0	1.0	1
-214.05884903	274465.635496	113.357580204	3.0	1.0	4.89626762845	3.0	1.0	1.0	1
-218.137135677	73848.1836727	30.4918200742	3.0	1.0	1.21037734251	3.0	1.0	1.0	1
-218.138625717	868657.55161	358.677860537	3.0	1.0	0.594473188115	3.0	1.0	1.0	1
-218.186340263	100127.096335	41.2184943593	3.0	1.0	17.9975712093	3.0	1.0	1.0	1
-219.026595149	107189.000769	44.2327665617	3.0	1.0	4.44335102666	3.0	1.0	1.0	1
-219.142086543	74855.1697246	30.9008074552	3.0	1.0	0.166417296485	3.0	1.0	1.0	1
-222.029261944	44218.4837536	18.2433951854	3.0	1.0	8.01254021716	3.0	1.0	1.0	1
-222.988230841	78263.7571812	32.3166525292	3.0	1.0	2.45150014901	3.0	1.0	1.0	1
-227.113637246	22698.1600329	11.7615071479	3.0	1.0	3.46615497917	3.0	1.0	1.0	1
-229.152780598	34816.5754464	17.9647800696	3.0	1.0	2.93113887536	3.0	1.0	1.0	1
-229.154422759	313890.845387	161.862502292	3.0	1.0	1.31099470612	3.0	1.0	1.0	1
-230.157788325	37872.1027871	19.539131141	3.0	1.0	2.57161339408	3.0	1.0	1.0	1
-232.151176558	31850.4178075	16.4229752553	3.0	1.0	0.642590936288	3.0	1.0	1.0	1
-232.152361393	137319.952901	70.8119997843	3.0	1.0	2.5445710941	3.0	1.0	1.0	1
-232.154026026	1254363.10516	646.791207011	3.0	1.0	0.735401947762	3.0	1.0	1.0	1
-233.157439044	138911.806386	71.6622317938	3.0	1.0	1.73135431638	3.0	1.0	1.0	1
-235.065997919	22508.9044922	11.6676296228	3.0	1.0	4.17282744361	3.0	1.0	1.0	1
-238.02274468	96194.9694569	49.6346364686	3.0	1.0	8.2414302226	3.0	1.0	1.0	1
-241.129231877	71786.9004216	36.9962397464	3.0	1.0	6.84059597786	3.0	1.0	1.0	1
-242.078628401	83165.9085937	42.8220250099	3.0	1.0	12.2392361676	3.0	1.0	1.0	1
-242.115013356	22083.0000543	11.5269539356	3.0	1.0	1.85358145731	3.0	1.0	1.0	1
-245.135416588	44524.1178386	22.9558739192	3.0	1.0	6.07465122997	3.0	1.0	1.0	1
-245.147334521	53219.1476252	27.4410772485	3.0	1.0	4.49247851705	3.0	1.0	1.0	1
-245.149273202	563467.506151	290.575242551	3.0	1.0	4.69732924013	3.0	1.0	1.0	1
-246.152662683	61452.0262835	31.6793065631	3.0	1.0	5.02939491027	3.0	1.0	1.0	1
-246.169715055	121461.770077	62.6602968912	3.0	1.0	1.85427247371	3.0	1.0	1.0	1
-248.146967314	22174.7870939	11.4656015113	3.0	1.0	2.13253183163	3.0	1.0	1.0	1
-248.148952839	234800.567807	121.121197186	3.0	1.0	3.76707711178	3.0	1.0	1.0	1
-249.045247385	37164.1391245	19.1667556434	3.0	1.0	6.96809939104	3.0	1.0	1.0	1
-249.153255588	45122.2787822	23.2561335574	3.0	1.0	1.86146404144	3.0	1.0	1.0	1
-249.155420706	434254.057589	223.913527883	3.0	1.0	2.29906909102	3.0	1.0	1.0	1
-250.158789317	37092.6867095	19.1146764412	3.0	1.0	1.12155035392	3.0	1.0	1.0	1
-257.041913932	25167.2324755	13.0070937558	3.0	1.0	4.13210094016	3.0	1.0	1.0	1
-258.109823957	24355.0742513	12.5300643331	2.0	0.666666666667	1.9811821706	2.0	1.0	1.0	1
-260.185324487	163861.212078	84.5048169726	3.0	1.0	2.1407611506	3.0	1.0	1.0	1
-260.196573871	23160.4090286	11.9952981643	3.0	1.0	6.6143393575	3.0	1.0	1.0	1
-262.128216617	45369.4699901	23.3776659038	3.0	1.0	9.56952979696	3.0	1.0	1.0	1
-262.16460197	42101.4501798	21.702191176	3.0	1.0	4.01066915765	3.0	1.0	1.0	1
-263.145926453	105624.266332	54.4286459454	3.0	1.0	11.3383300598	3.0	1.0	1.0	1
-266.187758572	63188.0389819	32.5792303817	3.0	1.0	0.866686515261	3.0	1.0	1.0	1
-269.08772033	52955.5375868	27.277565931	3.0	1.0	19.0404227077	3.0	1.0	1.0	1
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