changeset 0:d2940fcb7104 draft

planemo upload for repository https://github.com/computational-metabolomics/dma-tools-galaxy commit c1bd2ee95a9cf5333b1ef4c367902520b110b574-dirty

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/deconrank.xml	Thu Oct 12 11:21:34 2017 -0400
@@ -0,0 +1,151 @@
+<tool id="deconrank" name="deconrank" version="0.1.0">
+    <description>Deconvolute adducts and isotopes then score and rank for fragmentation</description>
+    <requirements>
+        <requirement type="package" version="0.0.2">deconrank</requirement>
+    </requirements>
+    <stdio>
+        <exit_code range="1:" />
+    </stdio>
+
+    <command ><![CDATA[
+        python -m deconrank
+                    -i $peaks_file
+                    -o .
+                    --delim tab
+                    #if not $polarity == "auto"
+                        --pol $polarity
+                    #end if
+                    --tech $technology
+                    --pol $polarity
+                    #if $rulescores == "user"
+                        --rp $rulescores.rulescores
+                    #end if
+                    --pthr $pthr
+                    --stp $stp
+                    --irm "$irm"
+                    --max_time $dschedule.max_time
+                    --min_time $dschedule.min_time
+                    --max_cid_time $dschedule.max_cid_time
+                    --peak_time_cid $dschedule.peak_time_cid
+                    --peak_time_hcd $dschedule.peak_time_hcd
+                    --percentage_cid $dschedule.percentage_cid
+                    --delay_time $dschedule.delay_time
+                    #if $full_output
+                        --full_output
+                    #end if
+    ]]></command>
+
+    <inputs>
+        <param type="data" name="peaks_file" format="tabular,tsv"
+                help="tsv or tabular file with mz and intensity columns"/>
+
+        <param name="technology" type="select" label="technology" help="Mass spectrometry technology used" >
+            <option value="lcms" selected="true">LC-MS</option>
+            <option value="dims">DI-MS</option>
+        </param>
+
+        <param name="polarity" type="select" label="polarity" help="polarity [pos, neg], will assign automatically
+                                                                    based on input file name if not defined" >
+            <option value="auto" selected="true">automatic (based on input file name)</option>
+            <option value="pos" >positive</option>
+            <option value="neg">negative</option>
+        </param>
+
+        <conditional name="rulescores">
+            <param name="rulescores" type="select" label="Scores for adducts" >
+                <option value="default" >Default</option>
+                <option value="user" >Provide a csv file of the rules to use</option>
+            </param>
+            <when value="user">
+                        <param type="data" name="rulescores" format="tsv, tabular"
+                help="User supplied rules file used to for scoring adducts, should contain at least
+                      2 columns: [name, fragscore]
+                      Where a score of 1 indicates the adduct is the best adduct form to fragment"/>
+            </when>
+            <when value="default"> </when>
+        </conditional>
+
+        <param name="pthr" label="precursor ion purity threshold" type="float" value="0.4" min="0" max="1"/>
+        <param name="stp" label="Second tier percentage" type="float" value="0.0" min="0" max="1"
+               help="Second tier percentage, % of second tier that we go into the target list. should be in decimal
+                format i.e. 0.1 = 10%. Default is to remove all second tier peaks (i.e. set to 0.0)"/>
+
+        <param name="irm" type="select" multiple="true" label="isotope removal" help="" >
+            <option value="[M]+">[M]+</option>
+            <option value="[M+1]+" selected="true">[M+1]+</option>
+            <option value="[M+2]+" selected="true" >[M+2]+</option>
+            <option value="[M+3]+">[M+3]+</option>
+            <option value="[M+4]+">[M+4]+</option>
+            <option value="[M]2+">[M]2+</option>
+            <option value="[M+1]2+">[M+1]2+</option>
+            <option value="[M+2]2+">[M+2]2+</option>
+            <option value="[M+3]2+">[M+3]2+</option>
+            <option value="[M+4]2+">[M+4]2+</option>
+            <option value="[M]3+">[M]3+</option>
+            <option value="[M+1]3+">[M+1]3+</option>
+            <option value="[M+2]3+">[M+2]3+</option>
+            <option value="[M+3]3+">[M+3]3+</option>
+            <option value="[M+4]3+">[M+4]3+</option>
+        </param>
+
+        <param name="full_output" type="boolean" label="Use extended output for the scores tsv file?"/>
+
+        <section name="weights" title="Weightings for scores" expanded="False" help="All values need to sum to 1">
+            <param name="adduct" type="float" value="0.3" min="0" max="1"/>
+            <param name="intensity" type="float" value="0.3" min="0" max="1" />
+            <param name="precursor-ion-purity" type="float" value="0.2" min="0" max="1" />
+            <param name="clustern" type="float" value="0.2" min="0" max="1" />
+        </section>
+
+
+
+
+        <section name="dschedule" title="Scheduling features for DIMS fragmentation experimental run" expanded="False">
+            <param name="max_time" type="float" value="1800" help="Max time for run (secs)"/>
+            <param name="min_time" type="float" value="120" help="Min time for run (secs)"/>
+            <param name="max_cid_time" type="float" value="300" help="Max time to perform CID fragmentation (secs)" />
+            <param name="peak_time_hcd" type="float" value="10" help="Time to fragment a peak using HCD (secs)" />
+            <param name="peak_time_cid" type="float" value="12" help="Time to fragment a peak using CID (secs)" />
+            <param name="percentage_cid" type="float" value="0.333" min="0" max="1" help="Percentage of time fragmenting using
+                                                            CID (rather than HCD)"/>
+            <param name="delay_time" type="float" value="24" help="Delay time before acquisition begins (secs)"/>
+        </section>
+
+
+
+    </inputs>
+    <outputs>
+        <data name="decon_scores" label="${tool.name} on ${on_string}: scores"
+              from_work_dir="scores.tsv"  format="tsv"/>
+        <data name="decon_traceback" label="${tool.name} on ${on_string}: traceback"
+              from_work_dir="traceback.tsv" format="tsv"/>
+        <data name="decon_xcalibur_auto_input" label="${tool.name} on ${on_string}: XcaliburAuto input"
+              from_work_dir="XcaliburAutoInput.tsv" format="tsv">
+            <filter>technology == "dims"</filter>
+        </data>
+        <data name="decon_targets" label="${tool.name} on ${on_string}: targets"
+              from_work_dir="target.tsv" format="tsv">
+            <filter>technology == "dims"</filter>
+        </data>
+
+
+
+    </outputs>
+    <tests>
+        <test>
+            <param name="peaks_file" value="camera_annotated_peaklist.txt" ftype="tsv"/>
+            <param name="technology" value="dims"/>
+            <param name="polarity" value="pos"/>
+            <output name="decon_scores" value="scores.tsv"/>
+            <output name="decon_traceback" value="traceback.tsv"/>
+            <output name="decon_xcalibur_auto_input" value="XcaliburAutoInput.tsv"/>
+            <output name="decon_targets" value="target.tsv"/>
+        </test>
+    </tests>
+
+    <help><![CDATA[
+    Deconvolute adducts and isotopes then score and rank for fragmentation
+
+    ]]></help>
+    <citations>    </citations>
+</tool>
\ No newline at end of file

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/XcaliburAutoInput.tsv	Thu Oct 12 11:21:34 2017 -0400
@@ -0,0 +1,1 @@
+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

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/camera_annotated_peaklist.txt	Thu Oct 12 11:21:34 2017 -0400
@@ -0,0 +1,133 @@
+"peakID"	"mz"	"present"	"occurrence"	"purity"	"rsd_all"	"blank_flag"	"flags"	"A02_Polar_Daph_WAX1_Phenyl_LCMS_Pos_DIMS.mzML"	"i"	"medianPurity"	"meanPurity"	"sdPurity"	"cvPurity"	"sdePurity"	"medianPeakNum"	"isotopes"	"adduct"	"pcgroup"
+1	58.0647876546	1	1	1	NA	1	1	113120.598252	113120.598252	0.650297101971366	0.661675137604648	0.144567540128869	21.8487187915542	0.0135399906899966	3	""	"[M+H]+ 57.0573988997"	1
+2	72.0804488318	1	1	1	NA	1	1	282356.694196	282356.694196	0.480275416705184	0.499848378822793	0.0926487967352662	18.5353800593424	0.0087156656519495	2	""	""	1
+3	72.0807946804	1	1	1	NA	1	1	242795.036574	242795.036574	0.41955367613116	0.422328382104617	0.101202826796198	23.9630654922759	0.00947851316692791	4	""	""	1
+4	75.0913582568	1	1	1	NA	1	1	195736.137751	195736.137751	0.466120134592037	0.476670534059967	0.122540961673002	25.7076854802159	0.011579032500195	3	""	"[M+NH4]+ 57.0573988997"	1
+5	75.0916836387	1	1	1	NA	1	1	204270.938871	204270.938871	0.483213272928783	0.496497104650442	0.134595991037886	27.1091190214791	0.0126060695501861	4	""	"[M+NH4]+ 57.0573988997"	1
+6	84.0805289745	1	1	1	NA	1	1	132563.310059	132563.310059	0.53345520994059	0.562786151325207	0.208164022455004	36.9881209700763	0.0196696512616716	5	""	"[M+H]+ 83.0757855264"	1
+7	84.0807820515	1	1	1	NA	1	1	140127.582831	140127.582831	0.550129098951634	0.582337931336116	0.195060472566797	33.4960960072188	0.0184314821796601	5	""	"[M+H]+ 83.0757855264"	1
+8	84.9112399606	1	1	1	NA	1	1	122855.946347	122855.946347	0.333650592042918	0.337710194518914	0.0973721911651931	28.8330624143298	0.00911974126879402	6	""	""	1
+9	84.9597008445	1	1	1	NA	0	0	128861.050071	128861.050071	0.352660707058722	0.344859541361498	0.106105153885631	30.7676433909093	0.00993765816649743	5	""	"[M+H]+ 83.9560037543"	1
+10	86.9926795566	1	1	1	NA	0	0	221315.525773	221315.525773	0.710098169117521	0.676837913526819	0.154073099439907	22.7636626673399	0.0144302678881832	2	""	""	1
+11	89.107296477	1	1	1	NA	1	1	175881.079205	175881.079205	0.757302332157471	0.739989200751446	0.179117006014492	24.2053540555189	0.0167758446446166	3	""	""	1
+12	90.0548851707	1	1	1	NA	1	1	256381.32358	256381.32358	0.915491637979846	0.862066025432093	0.155052439900442	17.9861443701745	0.0145219915261877	3	""	""	1
+13	90.9765716687	1	1	1	NA	0	0	250976.822574	250976.822574	0.925647076305459	0.893251317327528	0.122441790779374	13.7074290744626	0.0114677243988616	3	""	"[M+2Na]2+ 135.974832386 [M+H+Na]2+ 157.956786205"	1
+14	98.9753118816	1	1	1	NA	0	0	204068.250069	204068.250069	0.827252644991205	0.817193501044684	0.106454070177663	13.0267886420504	0.00997033717135208	2	""	""	1
+15	100.075674626	1	1	1	NA	1	1	114153.352522	114153.352522	0.83592687633671	0.842889540139519	0.138568714417102	16.4397240466604	0.0129781491852174	2	""	""	1
+16	101.00833759	1	1	1	NA	0	0	548839.587993	548839.587993	0.87546372950775	0.876016748649718	0.0342010091505568	3.90415014362154	0.00320321799121871	2	""	""	1
+17	102.97027295	1	1	1	NA	0	0	198104.292219	198104.292219	0.626783617787345	0.628082327947159	0.0854473276151615	13.6044788737234	0.00800287546819329	2	""	""	1
+18	104.106921012	1	1	1	NA	1	1	4330923.89364	4330923.89364	1	0.999122382402849	0.00660128180324065	0.660708029317173	0.000618266687516761	1	"[1][M]+"	""	1
+19	105.003296082	1	1	1	NA	0	0	142544.562782	142544.562782	0.406114805750659	0.417672728956591	0.0913224363068101	21.8645915750706	0.00855312981240313	3	""	""	1
+20	105.110335957	1	1	1	NA	1	1	153890.694869	153890.694869	0.397878088026332	0.410181001561755	0.0917678920149889	22.3725359452497	0.00859485056199997	3	"[1][M+1]+"	""	1
+21	110.07127541	1	1	1	NA	1	1	307519.792215	307519.792215	0.941006379235868	0.935146626988776	0.0643768862470125	6.88414890125944	0.00602944782527606	1	""	""	1
+22	112.895720178	1	1	1	NA	1	1	135570.753005	135570.753005	0.829216936536354	0.812636722136641	0.140960256791166	17.3460358055865	0.0132021376507519	2	""	""	1
+23	114.060611798	1	1	1	NA	1	1	198789.380033	198789.380033	0.587654559853229	0.581625354213572	0.0975252976340506	16.7677177288663	0.00913408100343336	2	""	"[M+2H]2+ 226.106431527"	1
+24	114.091348217	1	1	1	NA	0	0	124409.253192	124409.253192	0.355032840058285	0.362720879644043	0.0836017647425517	23.0485117990987	0.00783002266810646	3	""	""	1
+25	115.02403131	1	1	1	NA	1	1	188274.209762	188274.209762	0.513198212496667	0.513431383418797	0.0783785534672811	15.2656335390681	0.00734082411097527	4	""	""	1
+26	115.036614475	1	1	1	NA	0	0	127907.266378	127907.266378	0.324359405402982	0.325959326140579	0.0580788048976741	17.8178073888354	0.00543957846207829	4	""	"[M+2Na]2+ 184.104369884"	1
+27	116.070609913	1	1	1	NA	1	1	274092.595943	274092.595943	0.923865189068942	0.918830079326919	0.0708250956107547	7.70818208984157	0.00663337796529498	2	""	""	1
+28	116.985932133	1	1	1	NA	0	0	339563.880208	339563.880208	0.736239003902325	0.734968161025745	0.0687695710590068	9.35680954710063	0.00644086045224249	2	""	"[M+H]+ 115.980254666"	1
+29	117.102272268	1	1	1	NA	1	1	123295.1875	123295.1875	0.219765910215446	0.222248756194198	0.0556343325520559	25.032460700677	0.00521063265050732	2	""	""	1
+30	118.086249301	1	1	1	NA	1	1	2757662.51425	2757662.51425	1	1	0	0	0	1	"[2][M]+"	"[M+H]+ 117.079749819"	1
+31	119.018937696	1	1	1	NA	0	0	293270.206003	293270.206003	0.678891274567318	0.687365227994183	0.0721154339315699	10.491574347165	0.00675422922163654	2	""	""	1
+32	119.089606756	1	1	1	NA	1	1	120996.805775	120996.805775	0.249486912941528	0.24847021493129	0.0616833481586703	24.8252484410366	0.00577717486962644	2	"[2][M+1]+"	""	1
+33	120.065520547	1	1	1	NA	1	1	116547.678977	116547.678977	0.280673692677218	0.288629826580862	0.0612246895541415	21.2121838825237	0.00573421755549029	10	""	""	1
+34	122.924530119	1	1	1	NA	1	1	120229.772702	120229.772702	0.371026961803689	0.370126510457238	0.0747097394177748	20.1849198333515	0.00699720819256535	3	""	"[M+K]+ 83.9560037543"	1
+35	123.044065449	1	1	1	NA	0	0	113950.890185	113950.890185	0.344445937760475	0.343644077856044	0.06428958778518	18.7081902258509	0.00602127157520354	3	""	""	1
+36	127.097842781	1	1	1	NA	1	1	168682.057956	168682.057956	0.760036610596117	0.772396214538335	0.152956595264434	19.8028670241291	0.0143256976912512	4	""	""	1
+37	130.049888813	1	1	1	NA	1	1	174680.456305	174680.456305	0.246135268323487	0.244019295946869	0.0358828604436615	14.7049274543741	0.00336073779704993	4	""	"[M+H]+ 129.042615426"	1
+38	130.086277477	1	1	1	NA	1	1	453421.277412	453421.277412	0.64682268990575	0.640699704090661	0.0473046186487518	7.3832746209694	0.00443048346487037	3	""	"[M+H+HCOOH]+ 83.0757855264"	1
+39	133.034606664	1	1	1	NA	0	0	160509.307453	160509.307453	0.577511479221656	0.57642006152746	0.0863925241729566	14.9877719286911	0.00809140123671197	3	""	"[M+H+K]2+ 226.106431527"	1
+40	134.018873266	1	1	1	NA	1	1	114568.315878	114568.315878	0.775530750233624	0.774458257745816	0.143171481899996	18.4866621884463	0.0134092378570661	3	""	"[M+NH4]+ 115.980254666"	1
+41	138.055002848	1	1	1	NA	1	1	1378587.42544	1378587.42544	0.939777143694279	0.940567128676653	0.0346544331462571	3.68441890958009	0.00324568503931908	2	"[3][M]+"	"[M+H]+ 137.046008617"	1
+42	139.05833172	1	1	1	NA	1	1	109961.307651	109961.307651	0.409203044713343	0.425142604793386	0.0907144202020262	21.3374098900562	0.00849618388670776	6	"[3][M+1]+"	""	1
+43	140.068255642	1	1	1	NA	1	1	1875073.24452	1875073.24452	1	1	0	0	0	1	"[3][M+2]+"	""	1
+44	144.032332934	1	1	1	NA	1	1	156621.003906	156621.003906	0.900310483623927	0.896240825444777	0.106328038928419	11.8637799026452	0.0099585332633663	1	""	"[M+Na+K]2+ 226.106431527"	1
+45	146.117592527	1	1	1	NA	1	1	683848.086623	683848.086623	0.926768818620773	0.921116018658565	0.0507228608197572	5.50667448967239	0.00475063117666176	3	""	"[M+H+NH4]2+ 273.200318137"	1
+46	147.076446266	1	1	1	NA	1	1	264800.860746	264800.860746	0.176029459327267	0.177734760678407	0.0228929606540298	12.8804070552368	0.00214412221336623	4	""	"[M+NH4]+ 129.042615426"	1
+47	147.112849453	1	1	1	NA	1	1	1121145.55482	1121145.55482	0.783967167495454	0.784009740571401	0.0340165089475682	4.33878652104199	0.00318593796398341	2	""	"[M+NH4+HCOOH]+ 83.0757855264"	1
+48	148.060459626	1	1	1	NA	1	1	116024.97526	116024.97526	0.570580018375097	0.578742805210666	0.119192284406969	20.5950351924604	0.0111633802425577	3	""	"[M+H]+ 147.056483867"	1
+49	150.013744188	1	1	1	NA	1	1	111347.68716	111347.68716	0.542245990357787	0.549552301281277	0.106412972458828	19.3635750793377	0.0099664880173172	4	""	""	1
+50	155.042743683	1	1	1	NA	1	1	114733.116039	114733.116039	0.28091849963284	0.287443020496775	0.0651167939106395	22.6538093699757	0.00609874652723942	3	""	"[M+H]+ 154.035454317"	1
+51	155.067898667	1	1	1	NA	0	0	228083.781798	228083.781798	0.652206354900575	0.650792229132364	0.0699657923578053	10.7508647500422	0.00655289684183913	3	""	"[M+NH4]+ 137.046008617"	1
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+128	312.166592178	1	1	1	NA	1	1	148686.24328	148686.24328	1	0.926831333555935	0.106584240433836	11.4998529478831	0.0100266019216924	1	""	"[2M+NH4]+ 147.056483867 [M+K]+ 273.200318137"	1
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+130	348.079411021	1	1	1	NA	1	1	224606.194901	224606.194901	0.768822745346824	0.771694346446938	0.0733526595617952	9.50540325966208	0.00687010601873597	3	""	"[2M+Na+K]2+ 317.107842953"	1
+131	360.323661403	1	1	1	NA	0	0	113707.860095	113707.860095	1	0.950762290878889	0.0846216937949576	8.90040492842149	0.0079255477760368	1	""	""	1
+132	364.053454491	1	1	1	NA	1	1	111448.034526	111448.034526	1	0.873168413230695	0.151846186023037	17.3902518371239	0.0142216983371971	1	""	""	1

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/scores.tsv	Thu Oct 12 11:21:34 2017 -0400
@@ -0,0 +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
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+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
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+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
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+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
+58	162.05015771999999	120333.465791		[M+2Na-H]+ 117.079749819	NA	11.0	1.0	0.039124720245713701	0.16042820251085402	0.0	0.0	3.91247202457137	0.048128460753256205	0.0	0.0	0.78249440491427402	0.83062286566753019	1	1

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/target.tsv	Thu Oct 12 11:21:34 2017 -0400
@@ -0,0 +1,135 @@
+full_group_idd	mz	present	occurrence	purity	rsd_all	blank_flag	flags	A02_Polar_Daph_WAX1_Phenyl_LCMS_Pos_DIMS.mzML	i	medianPurity	meanPurity	sdPurity	cvPurity	sdePurity	medianPeakNum	isotopes	adduct	pcgroup
+19	133.034606664	1	1	1	NA	0	0	160509.307453	160509.307453	0.577511479221656	0.57642006152746	0.0863925241729566	14.9877719286911	0.00809140123671197	3		[M+H+K]2+ 226.106431527	1
+19	114.060611798	1	1	1	NA	1	1	198789.380033	198789.380033	0.587654559853229	0.581625354213572	0.0975252976340506	16.7677177288663	0.00913408100343336	2		[M+2H]2+ 226.106431527	1
+19	144.032332934	1	1	1	NA	1	1	156621.003906	156621.003906	0.900310483623927	0.896240825444777	0.106328038928419	11.8637799026452	0.0099585332633663	1		[M+Na+K]2+ 226.106431527	1
+19	290.145887292	1	1	1	NA	1	1	113405.155344	113405.155344	1	0.925854656211471	0.106284520076923	11.4796117688528	0.00995445734948162	4		[M+NH4+HCOOH]+ 226.106431527	1
+19	271.077737641	1	1	1	NA	1	1	450346.351974	450346.351974	0.896398380147996	0.897264000554858	0.0463581998054632	5.16661760382628	0.00434184321882661	2		[M+2Na-H]+ 226.106431527	1
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+73	364.053454491	1	1	1	NA	1	1	111448.034526	111448.034526	1	0.873168413230695	0.151846186023037	17.3902518371239	0.0142216983371971	1			1
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+41	163.074508947	1	1	1	NA	1	1	208610.26369	208610.26369	0.454675924041276	0.44869498507455	0.0903086351337558	20.1269544206631	0.00845817863295837	3			1
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/traceback.tsv	Thu Oct 12 11:21:34 2017 -0400
@@ -0,0 +1,135 @@
+full_group_idd	mz	present	occurrence	purity	rsd_all	blank_flag	flags	A02_Polar_Daph_WAX1_Phenyl_LCMS_Pos_DIMS.mzML	i	medianPurity	meanPurity	sdPurity	cvPurity	sdePurity	medianPeakNum	isotopes	adduct	pcgroup
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+62	296.065981413	1	1	1	NA	1	1	2118414.36513	2118414.36513	1	1	0	0	0	1	[11][M]+	[M+K]+ 257.102812544	1
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