Mercurial > repos > recetox > matchms_fingerprint_similarity
diff test-data/similarity/spec2vec/inp_filtered_spectra.msp @ 0:84af792d3a78 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author | recetox |
---|---|
date | Tue, 27 Jun 2023 14:27:04 +0000 |
parents | |
children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/spec2vec/inp_filtered_spectra.msp Tue Jun 27 14:27:04 2023 +0000 @@ -0,0 +1,1008 @@ +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C019 +RETENTION_TIME: 688.11 +RETENTION_INDEX: 4135.446429 +CHARGE: -1 +NUM PEAKS: 21 +164.985419247789 0.2949419846671587 +179.033979756352 0.1975962017168221 +194.04893073403 0.1080780080055076 +248.988380501455 0.4192550107623055 +251.037178293 0.1975188727945594 +283.099929585291 0.24858700581303622 +313.053040045895 0.15255184988804857 +329.031653006854 0.12152318335456756 +341.157248840923 0.33065016037294653 +385.022947628725 0.11792404215662944 +401.053681557414 0.5558197970588639 +403.051400482668 0.10684249115159443 +415.106669687654 1.0 +416.107049345269 0.3343846089983622 +417.104122333661 0.16072829222839785 +489.124198650628 0.7880577919119076 +535.10922525834 0.17951802003040962 +550.163296442538 0.22193082425956692 +551.161445828019 0.11285226875001307 +564.146181690587 0.10968283775320925 +623.183150220198 0.24882510323783946 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C008 +RETENTION_TIME: 383.25 +RETENTION_INDEX: 2436.111111 +CHARGE: -1 +NUM PEAKS: 10 +167.06348032557 0.2012680241749571 +169.042872715042 0.22527813564183466 +185.073952424469 0.1146092209329471 +224.061333736415 0.637856954108077 +241.084284214072 0.5378362429201462 +243.086918863664 0.8440889152136807 +245.102418520421 1.0 +257.113614660022 0.7014464407039914 +258.111154671539 0.45403443749116 +315.119168534318 0.2802677742648726 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C001 +RETENTION_TIME: 268.99 +RETENTION_INDEX: 1800.989583 +CHARGE: -1 +NUM PEAKS: 7 +147.065597668017 0.20713460605355152 +149.044686744287 0.15021454193335101 +183.047097257536 0.2756365347787095 +257.066031671279 0.16716705800250425 +273.097313808265 1.0 +274.099806030141 0.1382750943677773 +347.116266654718 0.10796331331103011 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C010 +RETENTION_TIME: 271.76 +RETENTION_INDEX: 1815.416667 +CHARGE: -1 +NUM PEAKS: 12 +76.0323849976885 0.5337096603553363 +107.129167494293 0.17750725429827036 +120.05545372843 0.732323548309492 +132.054968772294 0.6582449478277536 +136.084083848357 0.18110012219874336 +138.177598969977 0.10980088538234019 +311.387345297053 0.3149229368865709 +312.394070075839 1.0 +313.396963036504 0.1996701454734163 +329.397982197985 0.17215789049120694 +330.403963356557 0.5441264876224288 +331.407288294656 0.1075489761979763 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C009 +RETENTION_TIME: 224.1 +RETENTION_INDEX: 1606.578947 +CHARGE: -1 +NUM PEAKS: 5 +128.088974937905 0.30238672398872746 +142.104728421893 0.13125344469355718 +230.102912184687 0.13629903834332716 +246.13394892703 1.0 +247.135560589937 0.1027800448922141 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C011 +RETENTION_TIME: 322.28 +RETENTION_INDEX: 2083.777778 +CHARGE: -1 +NUM PEAKS: 8 +191.091545005862 0.3661694612326083 +204.099524919261 0.1379655416395176 +217.107439740029 0.8659676702439103 +221.084188869749 0.13224939836684152 +265.110639707297 0.12404535021125133 +305.141591931944 1.0 +306.142075983677 0.19894438269593562 +318.149353523284 0.5161780338363837 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C013 +RETENTION_TIME: 471.03 +RETENTION_INDEX: 3168.684211 +CHARGE: -1 +NUM PEAKS: 6 +78.0464517452347 0.13019193533313522 +155.087332200892 0.16981875175936348 +207.101729466849 1.0 +313.053036971607 0.12108100658431745 +353.320009154806 0.2895861096886366 +624.30876303981 0.14852029190801175 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C041 +RETENTION_TIME: 122.44 +RETENTION_INDEX: 1079.198718 +CHARGE: -1 +NUM PEAKS: 1 +116.088997408008 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C050 +RETENTION_TIME: 128.53 +RETENTION_INDEX: 1117.761905 +CHARGE: -1 +NUM PEAKS: 1 +102.073359041231 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C069 +RETENTION_TIME: 130.09 +RETENTION_INDEX: 1125.190476 +CHARGE: -1 +NUM PEAKS: 8 +134.021244935394 0.18281979746493143 +147.080421965043 0.3683858038115624 +150.063347848235 0.3819412967180294 +160.024341555837 0.47490746193406086 +162.08910170411 0.27673768751964994 +205.093030465047 0.4012248032560693 +220.081704158572 1.0 +235.106747182104 0.7075533165463641 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C014 +RETENTION_TIME: 149.98 +RETENTION_INDEX: 1221.770833 +CHARGE: -1 +NUM PEAKS: 3 +171.076628128387 0.12948055972335312 +173.056092525207 0.18246134144138665 +189.087411152082 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C029 +RETENTION_TIME: 153.57 +RETENTION_INDEX: 1240.46875 +CHARGE: -1 +NUM PEAKS: 3 +116.052564867506 1.0 +132.029600927707 0.12689829410321965 +132.083789233333 0.3507407248532744 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C006 +RETENTION_TIME: 156.39 +RETENTION_INDEX: 1255.15625 +CHARGE: -1 +NUM PEAKS: 3 +299.071009675447 1.0 +300.071429803414 0.18238770448690378 +301.067910960327 0.1010859779315089 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C037 +RETENTION_TIME: 164.57 +RETENTION_INDEX: 1297.760417 +CHARGE: -1 +NUM PEAKS: 5 +100.05774324508 0.2640634433277411 +248.131422378151 1.0 +249.13338272019 0.13626147358910293 +250.129606017071 0.10544247518600247 +276.123899136767 0.2316578131836258 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C021 +RETENTION_TIME: 174.46 +RETENTION_INDEX: 1347.777778 +CHARGE: -1 +NUM PEAKS: 2 +188.092123859557 0.22427894608758192 +204.123376447631 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C016 +RETENTION_TIME: 179.44 +RETENTION_INDEX: 1372.929293 +CHARGE: -1 +NUM PEAKS: 8 +86.0420870540736 0.14945671155389056 +101.065578958178 0.38460790646924553 +117.07243604453 0.21780772027403505 +202.107788980815 0.221403432906865 +218.138865175698 1.0 +219.139434277936 0.1075561928722313 +291.150168877686 0.5653688812888795 +292.157980784891 0.267360231844464 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C025 +RETENTION_TIME: 220.4 +RETENTION_INDEX: 1588.172043 +CHARGE: -1 +NUM PEAKS: 8 +114.073423022262 0.3510348526545719 +143.06934696188 0.10927844891475376 +154.992258346541 0.10405629672656505 +157.089745216771 1.0 +158.089661285724 0.11545470448077229 +211.000467232136 0.6648097091079893 +257.113532295932 0.20995028751331699 +258.097829676371 0.5843825936506575 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C015 +RETENTION_TIME: 235.46 +RETENTION_INDEX: 1656.403509 +CHARGE: -1 +NUM PEAKS: 12 +116.088989702621 0.9091030705656789 +132.083778515899 0.8268089427856212 +142.085157136161 0.10472685970832744 +159.070534507671 0.19930942887465936 +190.088324913941 0.16432662708724907 +202.073511069937 0.2387199401868606 +231.133869389741 1.0 +233.13059513764 0.2279273153750065 +245.089202126751 0.11091993520834556 +258.120872110843 0.3702847471021513 +326.108780005433 0.4247496645479584 +327.10935199278 0.1001523664941656 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C007 +RETENTION_TIME: 255.61 +RETENTION_INDEX: 1743.632479 +CHARGE: -1 +NUM PEAKS: 8 +211.000507408305 0.13771709294028295 +299.071055799686 1.0 +300.071132690599 0.16807785518057589 +301.067944921725 0.10086368832147423 +315.102720545797 0.2203363510046821 +341.081343197731 0.13014989147872946 +357.112852227816 0.6672091430072905 +358.114507264212 0.14479908819241874 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C042 +RETENTION_TIME: 271.39 +RETENTION_INDEX: 1813.489583 +CHARGE: -1 +NUM PEAKS: 3 +73.0496913278189 0.11921549545569324 +157.11542090916 1.0 +256.1657476594 0.7086701994964388 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C004 +RETENTION_TIME: 281.14 +RETENTION_INDEX: 1864.270833 +CHARGE: -1 +NUM PEAKS: 17 +89.0417212260272 0.23494942333280977 +103.057402645866 0.5807959275528142 +117.036565950721 0.195878147097498 +133.067622940029 0.12195542653444963 +142.068329871816 0.12943746448551907 +173.086694269178 0.1574631467177065 +189.076169715928 0.6454680747121982 +201.099984383691 0.1333409282508609 +218.106794379465 0.2618440459183208 +218.111164744607 0.2702417190442399 +219.10442246025 0.15667241256319706 +221.084059323829 0.10550270199390377 +262.130014540454 0.1572449159296949 +277.147232129808 0.6023794508488612 +307.157207611693 1.0 +308.157842265781 0.20296183914530946 +364.17811863351 0.26193844673334576 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C002 +RETENTION_TIME: 290.89 +RETENTION_INDEX: 1915.052083 +CHARGE: -1 +NUM PEAKS: 10 +128.089034552709 0.13393450828356335 +154.091894366848 1.0 +155.099727288506 0.16301363962551516 +156.120166450827 0.8964227397337443 +157.121496619714 0.11524274314282705 +174.112663155196 0.6979089115399124 +175.112170691358 0.10365581998712499 +230.11510202532 0.1894451089787137 +238.119217265137 0.11784457514528428 +254.15027250779 0.44050065293076174 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C032 +RETENTION_TIME: 293.8 +RETENTION_INDEX: 1930.208333 +CHARGE: -1 +NUM PEAKS: 32 +97.0284464523265 0.2278586602612056 +101.057276691524 0.3232446066318834 +101.061050318588 0.3098315932617995 +102.0545547641 0.23872085130908302 +117.056256394175 0.2563727423019611 +135.062499714989 0.610468971931167 +144.053477738533 0.1808385803683561 +161.041476402708 0.15262465982172557 +169.079018375922 0.24157261759031765 +175.055505897625 0.12086777797990718 +176.052466278487 0.3242887065792819 +180.090606856118 0.3115580689153444 +184.087743496986 0.12775930445925554 +193.067673166181 0.2323651276187658 +218.07617589558 0.12327466654628201 +218.090165214098 0.6013726185000988 +221.102841025724 0.31892447201821295 +248.091817520042 0.12711322716734588 +250.071128737698 0.5267387288549967 +264.123968255395 0.39933671908991425 +265.107288629308 1.0 +266.111080001919 0.33022892814390054 +267.086687778924 0.4317695975596007 +268.129715772248 0.40828253423088334 +282.159255908762 0.23589178977215722 +283.154778825553 0.2837786020596094 +296.160515979017 0.1696577271731348 +305.105780505281 0.2570551843186925 +321.153363611387 0.6273764072482084 +329.141929921441 0.20313909535094765 +332.158873244121 0.18148608996890206 +421.207975743072 0.32129868272829276 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C039 +RETENTION_TIME: 294.04 +RETENTION_INDEX: 1931.458333 +CHARGE: -1 +NUM PEAKS: 2 +218.102502561969 1.0 +280.154644213041 0.13786253760260658 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C033 +RETENTION_TIME: 308.58 +RETENTION_INDEX: 2007.666667 +CHARGE: -1 +NUM PEAKS: 10 +256.093861318806 0.12095478415003581 +278.101525992935 0.15768053111842914 +279.108770697625 0.25425880273214385 +283.084961315329 0.1085021396062658 +294.132890613133 0.38455772263815524 +295.103547633807 0.301451080877451 +353.127560017149 1.0 +354.128795201405 0.3419191005982325 +355.122537504109 0.32743502293635307 +371.138589402205 0.10100574358494285 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C003 +RETENTION_TIME: 319.68 +RETENTION_INDEX: 2069.333333 +CHARGE: -1 +NUM PEAKS: 13 +87.0553285125512 0.10115088599419486 +89.0417142929142 0.10119698871156718 +129.036692025662 0.16682998898622317 +129.072869578599 0.48768164401120506 +157.067778706704 0.41578306919330404 +158.063049350607 0.10888564299681715 +201.105247648349 0.16339756199767852 +205.107609165375 0.3935261020828755 +213.105228486782 0.10078266134531969 +274.128730992046 0.19010295671003505 +319.157101342607 1.0 +320.158352325734 0.2403087341353364 +321.153241677135 0.10198445922233665 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C040 +RETENTION_TIME: 321.31 +RETENTION_INDEX: 2078.388889 +CHARGE: -1 +NUM PEAKS: 12 +97.0397339680025 0.11099759011472106 +114.054970932673 0.1240782549223335 +116.052581648017 0.2987418864554027 +127.057390248286 0.11650242013498617 +171.094683162695 0.674242330432969 +173.086678279934 0.6397516288171441 +179.063456376317 0.1162542131323335 +204.1102479839 0.15137553405192403 +207.032182874338 1.0 +243.114688975684 0.4477418503699622 +255.11588382923 0.12928333127252975 +285.144932643761 0.19885463693265196 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C043 +RETENTION_TIME: 322.55 +RETENTION_INDEX: 2085.277778 +CHARGE: -1 +NUM PEAKS: 16 +200.09747430305 0.11277878621444011 +231.116037759149 0.18900849057651525 +271.118058631062 0.12316121814137056 +320.145969537816 1.0 +322.141612926358 0.10504515052606603 +353.091465715207 0.1124859344796546 +367.143453851581 0.33099543082613375 +379.161056373234 0.13164083512518757 +382.168034222366 0.3009804764816402 +419.192353431449 0.18389530392261166 +442.162856005418 0.36515463477874716 +443.158896747995 0.1680088647615012 +456.186266752889 0.45283153424528616 +457.187818940189 0.17820218446307576 +507.225806261072 0.17363575402720918 +508.226752580767 0.10976674560115059 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C106 +RETENTION_TIME: 327.31 +RETENTION_INDEX: 2113.024691 +CHARGE: -1 +NUM PEAKS: 3 +107.060453875425 0.10232574867192076 +342.191499357712 0.13818611585201976 +352.14363537673 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C048 +RETENTION_TIME: 332.6 +RETENTION_INDEX: 2145.679012 +CHARGE: -1 +NUM PEAKS: 15 +170.086332975955 0.24387834542173153 +249.09266209649 0.10108767544176506 +265.10006445182 0.6932233056532271 +280.122070170931 0.16878402490714745 +326.189386870785 1.0 +365.164412462921 0.2542560761148492 +401.210234296709 0.18676118345896756 +402.208423769061 0.15087449145103332 +407.175441272852 0.15475381331317115 +428.20358106623 0.2867725642677571 +429.204289307621 0.1373688856604778 +430.199491300068 0.12038825711655168 +477.244130747149 0.18174147156826556 +478.247323567868 0.13698172374059805 +479.242460163612 0.22163003530689754 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C031 +RETENTION_TIME: 343.13 +RETENTION_INDEX: 2209.611111 +CHARGE: -1 +NUM PEAKS: 3 +202.104399178954 1.0 +203.108034494641 0.12417747403132066 +291.150224848427 0.16862913775794397 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C023 +RETENTION_TIME: 350.31 +RETENTION_INDEX: 2249.5 +CHARGE: -1 +NUM PEAKS: 18 +181.079090288901 0.17549717872174325 +195.094738008829 0.15631496794636113 +197.110298763064 0.3003771701274095 +209.074856013102 0.2763431171506223 +222.081884374246 0.19013940797043805 +222.105547760039 0.3095384498344639 +225.105381556765 0.398504654585965 +250.100377911659 0.16210221960223087 +284.089633213583 0.2091940170851984 +294.104467454403 0.15460461159976388 +296.089123702051 0.14481619547996752 +311.160339268322 1.0 +312.162791273021 0.13094253712755102 +336.155480659395 0.2200189140011492 +337.163122984553 0.14798643689442573 +340.149205503343 0.16668873136647 +356.129478542785 0.4127151689700663 +371.129225115983 0.16452837685092797 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C017 +RETENTION_TIME: 363.28 +RETENTION_INDEX: 2321.555556 +CHARGE: -1 +NUM PEAKS: 29 +96.0444072131039 0.2877354063243252 +112.039308708706 0.1734269031238527 +152.034126557822 0.552505997094833 +160.039220578349 0.840860491324405 +166.050528490317 0.17159078647022205 +168.059981182251 0.11851536386419143 +178.04953633373 0.21045898446853 +186.094306390545 0.6467117403866107 +187.097681648484 0.15732913627148945 +199.065318185637 0.2102728749980047 +200.04959610159 0.16812297476335658 +207.047215024998 0.29689739652337704 +209.062482948667 0.11800321164620813 +228.104835108508 0.33142888885341676 +234.058024007269 0.10604429262374894 +235.041774349505 0.25313018021613165 +242.114336943818 0.5293364023815985 +251.073039314037 0.10392736443883985 +252.068681412175 0.11503130876179227 +262.106485915524 0.18586633039092054 +270.073861516055 0.13097315434099 +283.082109287145 0.3172965473207017 +286.104988585487 1.0 +287.107464137544 0.25690000159624565 +333.122988617868 0.1068244097881782 +339.155423098214 0.5298235765479592 +374.14466736748 0.12056203170143821 +397.131397320935 0.13408606317940205 +462.216349668248 0.17704345938352994 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C035 +RETENTION_TIME: 419.04 +RETENTION_INDEX: 2687.619048 +CHARGE: -1 +NUM PEAKS: 2 +204.099626323395 1.0 +361.168017007879 0.1653680228342615 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C047 +RETENTION_TIME: 422.18 +RETENTION_INDEX: 2713.859649 +CHARGE: -1 +NUM PEAKS: 8 +84.0808191171686 1.0 +98.0964571576452 0.15522891416380166 +112.112091323483 0.1557127307689713 +155.107952200175 0.29672010420748607 +183.13107483676 0.16086445946425787 +229.155358701312 0.2159839475719858 +257.186632571696 0.1598654545259845 +374.181671825121 0.13141815925120268 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C024 +RETENTION_TIME: 424.04 +RETENTION_INDEX: 2730.175439 +CHARGE: -1 +NUM PEAKS: 2 +174.112715553449 1.0 +175.112210626881 0.13556823348070432 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C022 +RETENTION_TIME: 424.58 +RETENTION_INDEX: 2734.912281 +CHARGE: -1 +NUM PEAKS: 6 +116.089026787899 0.6579882206689833 +142.104767574255 0.2127980419297305 +144.120327874097 1.0 +156.120247878266 0.17502097373265016 +160.097244503421 0.24365566942283307 +172.0972937679 0.2877341841896539 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C030 +RETENTION_TIME: 429.44 +RETENTION_INDEX: 2777.54386 +CHARGE: -1 +NUM PEAKS: 17 +81.0335514238126 0.25416242551513457 +255.086554559247 0.1988734821111707 +315.102721812664 0.8581505299547239 +316.102389737487 0.16809913996556927 +317.081716363089 0.14703495152281612 +317.141985119681 0.12734660486932362 +342.149036618437 0.19276549761494 +343.15728471608 0.2216214975427697 +345.13655980155 0.15961125593589198 +371.129441802782 0.18617321145727878 +445.147122221048 0.4614079101700023 +446.149390657122 0.19409363361680051 +447.142657769277 0.15380009470822023 +461.178812403343 1.0 +462.180517288488 0.3541879106501183 +463.176454840769 0.14841948967957155 +533.219885049753 0.11324535896846633 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C038 +RETENTION_TIME: 442.98 +RETENTION_INDEX: 2907.222222 +CHARGE: -1 +NUM PEAKS: 29 +99.0804884227928 0.14167705576294404 +106.065225480003 0.3942188745958433 +117.07012981231 1.0 +118.065215169466 0.3903128989971802 +128.062047037701 0.3077384510615469 +143.088680889014 0.9839978186770905 +148.075647089784 0.3303151431747677 +167.088723643923 0.3308140853792273 +169.104319112695 0.4828094890202394 +185.095395837561 0.15837351569452537 +185.132380916644 0.1488431530119674 +193.104078598795 0.19615501999730434 +211.111807798743 0.397400737745717 +211.148156111988 0.2988700986353674 +212.110165228441 0.3003297436082436 +226.089535059062 0.6721620836237227 +233.102515965042 0.3514564469091544 +255.122979031483 0.3499792291847549 +273.167378839384 0.14019899702524743 +351.217488143476 0.1259340393271097 +392.214532169021 0.10583691999683956 +393.227141019897 0.26119447348030556 +481.262106443751 0.2843429661078281 +482.264034187953 0.10313744436863029 +484.280021734427 0.13331118664984346 +552.348366341111 0.1011296800453439 +566.351974463013 0.1216055652063061 +567.27727231121 0.2152010497616502 +568.279454709462 0.15138248200286875 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C026 +RETENTION_TIME: 466.68 +RETENTION_INDEX: 3130.526316 +CHARGE: -1 +NUM PEAKS: 27 +136.039304645197 0.6668951318611679 +159.047273175015 0.2611781083751692 +167.033840626288 0.18826372210077758 +187.078483525238 0.14661625332592093 +192.066380296325 0.24281655135005686 +196.060509740673 0.35581828024727 +208.060638207996 0.15726260800613487 +227.073605801185 0.22659390680359184 +234.074893224332 0.4359968138843854 +259.141764658932 0.6679120472749335 +270.115652387086 0.5024783934851609 +298.110609077946 0.9713279853030223 +299.113567689431 0.257794637845211 +300.144316983652 1.0 +310.11043214709 0.12137368421732941 +324.12633578117 0.4678889040474385 +358.149702869035 0.3831377762924749 +376.161028159043 0.21014673358520028 +414.176139400716 0.266583512033832 +415.178595464901 0.18438072448231496 +478.210856498545 0.5425429395294904 +504.22591790075 0.42118144678132874 +505.229611771036 0.2818708799444046 +506.224401680961 0.12155714379552926 +552.266802257116 0.18241663473383055 +594.27700383899 0.1453735460277608 +595.281245956406 0.15980477903241216 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C005 +RETENTION_TIME: 470.86 +RETENTION_INDEX: 3167.192982 +CHARGE: -1 +NUM PEAKS: 28 +77.0385664511503 0.10373451506846496 +91.0542569755102 0.5165039983435139 +120.093363991862 0.10968442910380573 +129.072703863173 1.0 +149.13252530075 0.14112886513701356 +157.10102000482 0.12379516318226066 +159.116757656893 0.31071241016327067 +160.124577046282 0.15604851328987246 +161.132408952607 0.18549688768084258 +163.147965907767 0.18116049571424378 +171.116827012348 0.11035186546615654 +173.132450599756 0.15412660452360122 +199.148125910147 0.10593325881919821 +203.179597701892 0.15663525298604428 +213.163606081894 0.167960987446815 +217.19503711512 0.1368235229106653 +219.210613084576 0.10786394908582858 +233.225592367444 0.1256827503131751 +247.241903470725 0.20616325369199948 +255.210974513013 0.3175213629802995 +328.312060049446 0.18932521058258608 +329.320206601031 0.6263015164798371 +330.323340895114 0.20207975925915925 +354.32383876836 0.12775509972781643 +368.34317293615 0.5614660966440764 +369.347017588821 0.1950344074848042 +443.370317749092 0.11166226248014645 +458.394395914106 0.19979742191478692 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C034 +RETENTION_TIME: 472.04 +RETENTION_INDEX: 3177.54386 +CHARGE: -1 +NUM PEAKS: 26 +79.054276509157 0.5795993111435284 +79.9256271001622 0.41763065875110794 +81.0699028490817 0.7564582076337064 +81.9236143390691 0.40590735252288457 +83.0855197742773 0.20820618213765132 +93.0699125441727 0.6385176421137845 +95.0855228641286 0.9924853233750849 +97.1012304653706 0.16913488352905443 +105.069966409147 0.9485130572260605 +106.077731236607 0.10131525696957949 +109.101180470828 0.5590165145064263 +111.116884954921 0.150258970789803 +115.054173067603 0.21371335928573482 +117.069989480068 0.4942899883940035 +118.077691617587 0.10448844951956063 +119.085572568403 0.8621783003128939 +123.11679448774 0.30270844794738233 +128.061976196738 0.13311338550250384 +131.085646471898 0.5608894003827566 +133.1012370695 0.6001958933722773 +135.116884989063 0.5024686154449652 +143.085500237204 0.45043599779232774 +145.101085467268 1.0 +147.116848701127 0.5185789936304243 +154.078965344867 0.12597517395456323 +158.107366995179 0.12337803287471541 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C046 +RETENTION_TIME: 473.25 +RETENTION_INDEX: 3188.157895 +CHARGE: -1 +NUM PEAKS: 15 +169.091814824045 0.18658628295598553 +181.067404235639 0.12949118524666617 +224.0738886392 0.12987858489443269 +243.122997622351 1.0 +250.089657359438 0.13759362622546123 +254.084524085365 0.23169259846429924 +270.134154286255 0.1298761014080423 +292.1001454618 0.11521944909536161 +356.134491294237 0.27836782318468534 +382.15043389183 0.2874941026284154 +402.194149068429 0.13420032368186718 +472.200233326038 0.14973598480193553 +473.201914910151 0.10261774245320579 +562.252270006814 0.23853614201995008 +563.252100037042 0.10533483405368169 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C036 +RETENTION_TIME: 475.39 +RETENTION_INDEX: 3206.269841 +CHARGE: -1 +NUM PEAKS: 12 +251.037265753883 0.1923204019726969 +271.118092199178 0.35173896289685075 +326.965485885604 0.18168291977417092 +341.017166438337 1.0 +387.002440614842 0.2276106002610612 +387.071811234133 0.2640829284223268 +401.053626852815 0.7996067705352342 +417.103726002997 0.1614350129496337 +461.090278099879 0.3610737275549016 +491.122509223354 0.15588061015990426 +535.109167132583 0.16954073304788334 +623.183374016273 0.2188519154496254 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C027 +RETENTION_TIME: 553.98 +RETENTION_INDEX: 3689.428571 +CHARGE: -1 +NUM PEAKS: 14 +82.0732795848055 0.14597213590780433 +84.0570203051836 0.36293183328132333 +96.0889137639502 0.20354431987375599 +125.132499434281 0.13869063936137221 +137.132564763949 0.189718689531089 +165.163722354008 0.10163959039417449 +239.094687744633 0.3957482944481931 +279.071777922903 0.22398736863592483 +283.245428279181 0.17222128048913796 +295.103228182222 0.13435688324098455 +311.276719257874 1.0 +312.280109979739 0.2264820018202016 +313.282260329117 0.11354079413912678 +503.107984232703 0.12364858030473949 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C120 +RETENTION_TIME: 685.09 +RETENTION_INDEX: 4126.458333 +CHARGE: -1 +NUM PEAKS: 10 +75.0229692071453 0.14841583664975824 +93.0698779063908 0.10726835566809347 +103.054293606216 1.0 +105.03356058112 0.13324114158817163 +107.049209583129 0.17454941762725165 +117.070003671357 0.7934234821517164 +131.085664276014 0.20791297364024858 +152.061836547775 0.12880393299294726 +165.069686482543 0.2091745120879006 +167.085333294048 0.15638815101608744 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C028 +RETENTION_TIME: 686.64 +RETENTION_INDEX: 4131.071429 +CHARGE: -1 +NUM PEAKS: 2 +225.042800158645 1.0 +227.022154115241 0.18450538600151326 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C045 +RETENTION_TIME: 687.16 +RETENTION_INDEX: 4132.619048 +CHARGE: -1 +NUM PEAKS: 28 +105.999073433196 0.2567038550772628 +160.953991092503 0.17738474207544155 +177.984755523284 0.21393788178611375 +180.00042964013 0.20030669413080554 +180.943758608915 0.4261904641405732 +180.961381219577 0.19044664411406823 +195.995454001979 0.4349696378594456 +196.992752093539 0.3065603768824057 +197.974508055988 0.395078144825856 +198.95441899853 0.20984023997622794 +212.970014961884 0.312364140356306 +213.006147303489 0.3451086913299261 +214.98560992714 0.5058106319186024 +220.957069324217 0.1741467403445935 +222.936453968368 0.1925777417566011 +229.019119616188 1.0 +230.00074243328 0.4313373151032761 +236.98832473252 0.17144823687024496 +240.946899738586 0.37016492220221137 +253.982966844011 0.2619026170220304 +269.977845781938 0.369206087321791 +270.975426915952 0.26702156040941716 +270.993770069105 0.5558156567281477 +297.079403794841 0.3276080388276794 +298.934550867121 0.27505460413538213 +328.980928284848 0.30053783536988743 +330.960641905517 0.36106011190503906 +372.953096157169 0.24565144306023193 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C018 +RETENTION_TIME: 687.52 +RETENTION_INDEX: 4133.690476 +CHARGE: -1 +NUM PEAKS: 9 +209.011554808631 0.6525630494040975 +209.029113642814 0.10839584784422365 +210.990970491228 0.15000447517519525 +226.041539764125 0.3130785916148705 +227.039590062704 0.17080278851135594 +265.020169474237 0.2407632085362116 +281.051364215883 1.0 +282.049803555434 0.21798058347517868 +285.009414657485 0.12222513080126347 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C012 +RETENTION_TIME: 687.83 +RETENTION_INDEX: 4134.613095 +CHARGE: -1 +NUM PEAKS: 27 +121.046741626167 0.12537265500763864 +192.997735629267 0.1940732067111916 +205.016711322548 0.12056941717717026 +209.098935410027 0.12559326156418593 +213.05754958053 0.27142481482801556 +253.016653119059 0.8938154160284864 +271.027137265637 0.1375157398831428 +284.047997947258 0.1709644868199992 +325.985953604199 0.17320279707305308 +327.03525664153 1.0 +328.035343658 0.26668492712822667 +345.046169172075 0.17928530473894783 +359.09769204202 0.2008606829314974 +360.028136457829 0.21741111817985187 +387.002413998209 0.2632563912022333 +387.071825807939 0.3071277807533759 +402.055174276849 0.2538777644377674 +461.090256355859 0.3629780005380489 +462.091555156095 0.14179921776218857 +475.072310244956 0.27595658697326014 +476.143434019655 0.2650001066007337 +477.140480798609 0.10059042565917092 +490.12632015072 0.3700192231231476 +491.122346777972 0.20934752539009766 +549.162553092955 0.5034364902937184 +563.144239233773 0.2590935918637112 +624.183209223215 0.1451500409395642 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C020 +RETENTION_TIME: 687.99 +RETENTION_INDEX: 4135.089286 +CHARGE: -1 +NUM PEAKS: 24 +194.053642118165 0.17149988589657134 +212.061782732582 0.3408023706085241 +267.034768010352 0.14461973681405008 +267.068824022318 0.9059077886912253 +310.970568727813 0.10207376981761378 +325.055731606087 0.2492913881575955 +327.965549188207 0.17771113517875153 +339.03821058645 0.2164141235131004 +342.996634492902 0.12864401601229136 +345.115297423962 0.12858631941521836 +358.067243216398 0.11516054657713713 +361.025211906011 0.21277786650130676 +388.003000430725 0.1117630757647746 +388.073272089579 0.1379380986368877 +399.005054559559 0.13523814605127854 +401.984326631505 0.18236859257167579 +402.98179623463 0.11632404563967355 +416.036473280551 0.23580021278191537 +417.033665098569 0.13482894754843827 +430.088321970134 0.3515024935084798 +431.085366629672 0.22490708219361874 +475.14184210128 1.0 +565.143723544965 0.11382519851041557 +625.181479977537 0.1264407374154073 +