Mercurial > repos > recetox > riassigner
changeset 4:79818ce5a8bf draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
| author | recetox |
|---|---|
| date | Thu, 22 Feb 2024 10:40:24 +0000 |
| parents | 8c5e65adf694 |
| children | 4abc4359b978 |
| files | macros.xml test-data/aplcms_aligned_peaks.csv test-data/nist_ei_ms_2mols_input.msp test-data/nist_ei_ms_2mols_output.msp test-data/nist_to_ri_2mols_input.csv test-data/nist_to_ri_2mols_output.csv test-data/results.csv |
| diffstat | 7 files changed, 97 insertions(+), 7413 deletions(-) [+] |
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--- a/macros.xml Thu Oct 12 13:31:32 2023 +0000 +++ b/macros.xml Thu Feb 22 10:40:24 2024 +0000 @@ -1,5 +1,5 @@ <macros> - <token name="@TOOL_VERSION@">0.3.4</token> + <token name="@TOOL_VERSION@">0.4.0</token> <xml name="creator"> <creator> <person @@ -7,13 +7,18 @@ familyName="Hecht" url="https://github.com/hechth" identifier="0000-0001-6744-996X" /> + <person + givenName="Wudmir" + familyName="Rojas" + url="https://github.com/wverastegui" + identifier="0000-0001-7036-9987" /> <organization url="https://www.recetox.muni.cz/" email="GalaxyToolsDevelopmentandDeployment@space.muni.cz" name="RECETOX MUNI" /> </creator> </xml> - + <token name="@HELP@"> <![CDATA[ RIAssigner can be used to read data from .msp, .csv and .tsv files using matchms and pandas and to compute the
--- a/test-data/aplcms_aligned_peaks.csv Thu Oct 12 13:31:32 2023 +0000 +++ b/test-data/aplcms_aligned_peaks.csv Thu Feb 22 10:40:24 2024 +0000 @@ -137,3708 +137,3 @@ 135,114.09144293859883,265.60351157826926,114.0911760766588,114.09158792525542,129027.76903427429,130619.98638380914,0.0,0.0,11530279.096086023,16980186.872445803,276795.3684628808,8491063.887341969,5861799.424869677,0.0,150156.66803051005,0.0,0.0,0.0,0.0,14725387.19836813,14811930.666669158,199175.8040038576,0.0,214934.86125822476,13946613.278805176,9188826.516077751,0.0,304383.0494282061,0.0,161024.4543312735,202.21916459891202,200.6985721312973,,,384.59325963380905,274.43916724968096,197.54446497787208,273.0142969007856,382.5385670136834,,192.67733092146648,,,,,369.7602913693222,297.0592993019821,197.41021220908036,,192.2807977328864,188.19297870413723,262.5392638451808,,196.08428245990413,,195.67528582359628 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-1964,279.15936485132,330.04975221240517,279.15826565745726,279.1596631373472,0.0,0.0,0.0,3724718.0956485146,58318870.62114675,2884549515.5352445,2453849.3247894016,2130329612.2420747,41127094.146710604,2560961.146139144,2147519.177057584,1866991.8368424214,1348897.9616999757,0.0,3443736.215387256,77845816.89355613,2920605480.7021503,1805643.4513271248,2107840.215541642,3132938.9799523605,2867255734.8954153,60061668.57471394,127728.85526934365,1089120.2601724542,1906171.8250312416,2799605.3255255725,,,,293.6479241008217,411.2733259707004,433.10000874250875,307.8410192765855,432.5942354236841,411.8509064970686,303.6390492177999,281.4967843245807,277.60803557196414,293.3229434696892,,323.19009768408193,406.80386136687355,425.21359942520854,259.92465493388244,302.3248791964169,284.9700572207333,430.45773723003026,407.56241943699195,424.97483575240415,294.26308506450437,307.15165933845947,280.05452474781725 -1965,279.21088809147506,435.630650966401,279.21087788153073,279.2109176326045,0.0,0.0,0.0,0.0,21718838.276469316,46652797.97359358,0.0,28221029.803106055,12174750.89685195,0.0,0.0,0.0,0.0,0.0,0.0,26607744.50856748,20221720.602602594,0.0,0.0,0.0,45526345.119704835,17640608.847193837,0.0,0.0,0.0,0.0,,,,,452.87491162119926,408.2620641067931,,409.3649169660404,453.1173854371786,,,,,,,432.0056186101413,414.5656807747854,,,,417.9039431365992,494.45047464235074,,,, -1966,279.2322341302404,571.2491366481256,279.2320204439424,279.2328585868103,0.0,0.0,0.0,0.0,26637067.86891059,14758064.733946051,0.0,837524.1684214222,13578591.21377412,173514.69630077368,0.0,0.0,0.0,0.0,9566450.521039775,26205883.427397385,1420890.144182022,0.0,0.0,0.0,14640030.158485401,25680628.022879157,0.0,0.0,0.0,456745.71905717364,,,,,604.5836881128456,575.834065520619,,571.6545406100357,585.429214188669,435.00144833060796,,,,,512.1736377052349,565.4900462169937,573.9527894147219,,,,595.8783316325349,592.734772370859,,,,451.24756674404773 -1967,279.26849203407096,540.1573573743984,279.26847288179727,279.2685197340691,0.0,0.0,0.0,703203.174425221,14644850.62223582,6449635.882971945,575207.8494700694,0.0,1834682.3139680112,0.0,0.0,0.0,0.0,0.0,10814384.127830742,17278102.577137765,1365218.730155928,0.0,0.0,971348.1560527149,2075580.4831034618,22559724.153322417,0.0,0.0,0.0,1168817.7959810388,,,,450.40193589031867,566.6354528449325,597.8421978984618,451.90463660198554,,567.7694439509042,,,,,,586.8605459002308,588.2772196414012,535.310918516751,,,448.08263061647057,576.5816521885508,563.9847516773102,,,,456.0041175283021 -1968,279.2998075379043,515.7966864941325,279.29980184241407,279.29981167008384,0.0,0.0,0.0,0.0,0.0,0.0,313291.4603482997,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3491013.692739905,0.0,0.0,0.0,0.0,0.0,412799.15412251325,0.0,0.0,0.0,0.0,0.0,,,,,,,482.0358018542474,,,,,,,,473.4423931433756,,,,,,634.2661578355313,,,,, -1969,279.97371897770586,157.8348682204258,279.9733293535322,279.9738244537907,0.0,441290.3428987684,0.0,0.0,0.0,0.0,2176763.076105487,2256468.1933804606,4772887.34816494,1111628.4964512547,936058.725811925,285858.44452852145,0.0,2801796.0634597386,480007.12010447227,593301.1440037697,466808.66474538035,0.0,952525.4676941666,0.0,0.0,0.0,0.0,437463.98483812355,1552407.0696214575,0.0,,165.16904647585451,,,,,160.7028070633044,144.16553560082554,146.11226347139254,159.4403657216692,160.6603187134833,161.6376215191973,,150.35585321739023,159.90963351255866,148.5497493969839,149.331101479657,,160.94313692320242,,,,,164.27124751013625,163.5235911779782, -1970,280.1448196806893,520.447791009062,280.14481325011855,280.1448287952073,0.0,0.0,0.0,0.0,0.0,4716846.486771267,0.0,1321146.9165432793,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2819573.33400217,0.0,0.0,0.0,2392866.2235051165,0.0,0.0,0.0,0.0,0.0,,,,,,522.4959806192487,,519.4498051460445,,,,,,,,,515.8454550721865,,,,523.9999231987686,,,,, -1971,280.1586124179706,412.2949885264371,280.15850169842093,280.15867474103817,0.0,0.0,0.0,0.0,0.0,16571010.635187438,0.0,0.0,467357.9038233276,0.0,0.0,0.0,0.0,0.0,0.0,697314.2941760005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,434.26521737724005,,,404.1145497406127,,,,,,,398.5051984614587,,,,,,,,,, -1972,280.16245186568545,417.51928182939974,280.16231465210853,280.1626075327822,0.0,0.0,0.0,0.0,12752489.56841294,275383147.9473262,0.0,34214668.94637282,37659028.22743339,0.0,0.0,0.0,0.0,0.0,0.0,71830847.03164996,272076948.47489333,0.0,0.0,0.0,291239478.2725505,15298964.876008652,0.0,0.0,0.0,0.0,,,,,417.62920312627614,421.6839309604529,,417.4537796091506,415.7826369287658,,,,,,,413.5169841407268,420.46705102718283,,,,421.36125106950544,407.0439727935021,,,, -1973,280.2039632845724,435.63648347388386,280.2039284691675,280.2039817015655,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7055332.472934574,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12143824.291403232,0.0,0.0,0.0,13906774.616733197,0.0,0.0,0.0,0.0,0.0,,,,,,,,431.20777774296295,,,,,,,,,437.56799767984694,,,,438.1336749988416,,,,, -1974,280.2190812228714,372.1664356011059,280.2190734762694,280.21909260921194,0.0,0.0,0.0,268227.0689235845,0.0,0.0,0.0,4451920.186840064,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8366756.692757749,0.0,0.0,0.0,0.0,0.0,,,,336.3041146412822,,,,389.2415710926252,,,,,,,,,,,,,390.95362106941025,,,,, -1975,280.239607999047,343.8590833116858,280.2391119706825,280.2406265496905,0.0,0.0,0.0,0.0,16623070.834313795,11901147.228274113,0.0,1266550.3338379734,9032553.01865148,0.0,0.0,0.0,0.0,0.0,0.0,19939314.32102918,0.0,0.0,0.0,0.0,55086276.30525889,18359153.277062047,0.0,0.0,0.0,0.0,,,,,345.3181476682521,345.89636418849653,,355.77008738760696,341.53521605830514,,,,,,,342.2816035115191,,,,,345.9742836549088,330.23788071271196,,,, -1976,280.23979424155925,588.9848494877124,280.239226268625,280.2404886606355,0.0,0.0,0.0,0.0,16310359.19219852,6615082.149185006,0.0,0.0,6973731.371669813,565447.751756305,0.0,0.0,0.0,0.0,1347341.505919439,12484615.564538017,0.0,0.0,606718.2433870796,479027.6208947877,0.0,17323448.92016997,0.0,952682.2699259834,639050.4843907641,804497.9173729924,,,,,562.6519604831069,627.6824796778873,,,563.2230533495751,590.5438259253407,,,,,541.051836571753,605.2025332440237,,,550.9862092928695,604.3403069332892,,679.6734066267742,,590.3872614117315,548.5740062019197,603.5013141342774 -1977,280.8818039804863,257.90598759241516,280.8811471610653,280.8825297659811,189655.2972961515,1133273.572671411,1401205.8781111427,3232703.9385009143,1589593.4490686886,1829863.466736908,1097852.37143129,2366946.25641459,2373736.6251797783,1036142.3033991705,1083117.0788480514,384685.12860442075,1097683.7353944709,1100811.8974264967,4273190.70092379,1988171.0051845638,1774835.2080180997,938181.5320136452,995628.7216417874,1111579.8276685139,2127901.125503433,1686466.642728921,1036631.8914180951,994523.4685035817,882138.1910561225,1000771.5620520916,268.90707650314727,308.405997265735,292.368803955037,219.4580140710775,173.43187697203788,176.7381559410095,342.76358041560576,214.5296220268024,214.59711980918718,270.06772736469946,345.7310773919136,423.49114426316953,296.3858609497339,296.75079567967816,292.58863647924153,193.8264397520522,191.53547144533343,292.70178989508213,294.76020598939067,270.99589098501644,196.09189008122783,192.34871005578657,291.23825882873354,312.5493301537008,249.44159947951348,267.49685408644757 -1978,280.92420816527425,188.92259893685173,280.9237518049438,280.92459209619534,0.0,0.0,0.0,0.0,0.0,0.0,1194587.8707781169,1084420.5895056878,2783011.5530481595,296292.85710121837,940052.0190955977,701515.6412582023,0.0,1713238.8039005878,1246380.711772592,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,,195.60820998069352,192.15824470550376,181.78659487952822,178.80786195976788,202.85670612524612,192.95706219437184,,185.61833857558895,187.8827888643335,,,,,,,,,,, -1979,280.95317917269915,173.53316579752175,280.95195030244264,280.953316806687,330031.1277664378,947957.7574383479,355036.73709022824,238375.4931052292,888792.4379729832,493798.93328439636,2583045.1813842556,5846872.814915355,12599789.84296842,1455377.1345529463,3420231.5014129607,1412986.1867069718,708446.6090643499,7023426.703657355,3046224.1486243065,2484819.7280129846,1665791.5994556984,854982.361817686,1376129.264023044,690439.8766754137,1734366.8685826606,2118769.7920608697,670617.9428482259,1007915.4641146782,894780.8334311112,649054.5812509588,170.55710771956248,170.73519768804488,170.38741471811124,183.5267105443191,187.8604555796696,177.91515448984137,155.82551269044882,167.46430245563067,169.38123772950058,170.63742757073223,164.83542366635007,175.4577494990654,168.82077363477583,185.64984368120494,186.11533185366093,160.02734719970738,156.0610608834046,165.41463769285406,172.98993664256514,177.18211464833144,158.2829883896542,136.2401267620195,207.09983209892326,164.34788165471878,163.1738306487563,202.4572806343728 -1980,280.9709765134807,155.29311502738975,280.9709175478513,280.9712510596438,0.0,0.0,0.0,0.0,0.0,0.0,1479191.210198137,1458607.762203585,3108305.673898277,458208.83116465743,629318.3654355464,258080.44508435315,0.0,1685177.4807968359,775259.8115299493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,,160.46353529705507,144.36814757445632,146.11676463820893,159.42986143838462,160.23080145083932,162.5728657425681,,150.56675691780433,153.42576689013583,,,,,,,,,,, -1981,281.01517637363617,159.76920375465113,281.01515853040587,281.01521234416805,415191.81267227407,534145.8723383589,430082.59588720044,0.0,0.0,0.0,808697.0314737604,404516.5420595764,1500169.024350133,441931.43200129335,629406.9402648307,326501.85693963064,242310.2458504104,1173809.3208766778,517019.9962185015,450433.37274773483,288429.86800607754,353695.6543379272,348000.85918998125,270652.5808333288,272423.0912110115,274065.0907227629,192142.01167490918,308398.15570312017,647158.0526026927,186728.4436433427,167.50744831213964,165.28746663875398,168.99229149822648,,,,161.804524144239,153.2597355409009,157.91625037893047,160.85733876756984,159.11498783828415,161.95042142332755,159.85006051812013,156.0551888189434,158.78524284504195,158.4061639736067,148.64271680155832,165.54792389156307,162.4627659080349,161.40847405972517,160.54115720631847,127.98273698964398,167.04923942354748,164.32303511101225,163.14302294538132,170.31296153585714 -1982,281.05106601758285,570.9588564027924,281.050449668604,281.0519476600243,574352591.1014454,595434533.8524932,476396400.7713195,965172698.0455248,1233535382.2851536,1115092078.97415,679183544.6773151,1335768373.1562877,1070044215.5471323,791455080.4165441,675290539.2848692,533454018.4193053,599459031.9954956,410670394.9957433,904556358.7520905,1168566292.8266768,1229898295.3083427,597209109.9914179,632697092.2557023,895837351.2302728,1396113300.2499135,1093049848.8042495,439633543.7617997,788015272.9055743,906027327.3747455,919388199.4104474,541.9303416201298,575.047905091667,601.9473705558247,559.0200173207631,596.556610703751,558.378672974354,579.4104516457214,636.2782355714502,556.2636752462256,601.057755801981,564.9924577279355,594.1054364336044,564.8024237727756,592.1143116594452,575.4532391183259,558.509970846744,593.3217708394155,604.844890912088,546.8911078153889,579.8566875446511,573.0871246357659,575.3994988113802,559.3322626167294,603.4843979498704,571.111383532117,565.3271158266433 -1983,281.05106626043914,173.5260253471303,281.05052885360357,281.05178034674793,0.0,0.0,0.0,0.0,0.0,0.0,34944351.6257223,0.0,82361433.65857594,0.0,0.0,0.0,0.0,15103697.428323442,0.0,0.0,0.0,0.0,19080513.581669502,0.0,0.0,0.0,0.0,0.0,7451507.119781657,0.0,,,,,,,177.53243767904976,,165.9264419162482,,,,,170.539750780202,,,,,176.0599246843424,,,,,,177.57157167580905, -1984,281.08598815852105,183.08516020390664,281.08597768120103,281.08599572406695,120255.96109427865,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,253205.2877761407,0.0,0.0,0.0,0.0,0.0,159356.2614459261,0.0,0.0,187.95643244689484,,,,,,,,,,,,,,,,,181.85648803547247,,,,,,179.44256012935261,, -1985,281.0872595188545,176.50059103896902,281.0872332423044,281.0873201696676,260644.3298175639,378941.0241754883,440327.32675228355,647804.2227279905,480167.1961000635,724843.5191899231,762201.8370488776,655194.6434005507,695753.708568667,599891.4825067882,468286.7298369595,329231.5832388196,503618.20023301104,390637.80312919756,861496.799652065,632984.0894661036,434709.76869606803,453930.6815022135,818137.6786299562,764386.2924959243,620524.7392974864,382421.92929268343,571658.467687008,470517.51528839866,726025.8915325768,875767.9766737843,188.0252857137594,186.39158034880518,189.34447901481283,184.41971057484164,165.71150034477375,167.79154955899457,182.11042576031298,167.44142004286553,170.18755759010324,179.69253090474714,178.28683358808468,178.74895012900134,176.38671847335036,173.38266490285403,175.64609913554085,169.28397645461433,166.52974866634008,183.89538225276723,180.17333877739682,178.77266298056844,168.0898098910389,148.60223036184226,185.52344004192307,181.78850424012657,180.737135463826,182.0518317999033 -1986,281.1209406423068,589.0371494215271,281.1201220415217,281.1214466119721,1557792.1329977312,1108290.7357014113,2343793.191167211,6024883.532166877,0.0,6470781.17483652,5613340.908766906,6582796.820390349,5387283.107527265,6433291.638135892,5230365.457558947,4164220.7104149563,3948304.683895235,3391457.184910186,6940038.081051313,0.0,6172686.652742882,4905694.871757102,5048019.6879557315,1948071.532972537,5523301.9745724285,0.0,4207702.656250166,4982562.762669955,5387367.147828883,7411932.26598901,612.2338300066542,637.8529628776873,582.6037999696719,570.7872528267078,,618.5922956005397,582.0347313992866,601.8767025293134,627.9441940474437,587.5430015238212,588.427730818486,595.650872707407,590.7212984122998,590.6717648133081,591.2581759774865,,623.14404708668,592.1366727946138,565.1940846307788,640.8271372800451,632.9114004355097,,562.9965092325195,582.2297770064491,567.0515415561327,587.0349204783606 -1987,281.1542857681483,361.52860693542453,281.1542044108686,281.15435161305186,0.0,0.0,0.0,0.0,0.0,0.0,1059542.0962882373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,951096.7689310289,0.0,0.0,0.0,0.0,0.0,823567.7575451032,0.0,0.0,,,,,,,372.5838308750899,,,,,,,,,,,354.31552102436746,,,,,,357.6864689068163,, -1988,281.17453405714423,594.5200537500062,281.174526456231,281.1745419103659,0.0,0.0,0.0,761740.4640459311,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,958394.3294467028,0.0,0.0,0.0,0.0,665602.6233154152,2830477.0489583625,0.0,0.0,0.0,0.0,9719567.855096424,,,,612.785383490251,,,,,,,,,,,614.5797196463167,,,,,607.7129035890497,592.5663887008681,,,,,544.9558733235457 -1989,281.1897245415557,431.508901333229,281.18971359611396,281.18973946560675,0.0,0.0,0.0,0.0,5556872.080884561,0.0,0.0,0.0,3081796.8216684097,0.0,0.0,0.0,0.0,0.0,0.0,5146523.020992217,0.0,0.0,0.0,0.0,12121692.76431015,0.0,0.0,0.0,0.0,0.0,,,,,416.0621096678973,,,,418.5101852854533,,,,,,,415.42377758214064,,,,,476.0395327974249,,,,, -1990,281.21123655891995,431.9574367931179,281.2112156311382,281.21125142015586,0.0,0.0,0.0,0.0,18635515.9228835,0.0,0.0,131052670.35202885,9542010.059236074,0.0,0.0,0.0,0.0,0.0,0.0,18221861.743340943,0.0,0.0,0.0,0.0,219429885.7353799,0.0,0.0,0.0,0.0,0.0,,,,,430.4801149757602,,,432.5328180956374,430.7216152833438,,,,,,,428.42801360514915,,,,,437.62462200569894,,,,, -1991,281.22647708037147,521.6291794674935,281.2263106429826,281.2276857993303,0.0,0.0,0.0,4251311.114070349,65978101.42471351,58596753.36581488,4382193.84132048,31131365.89541602,32764793.30638921,1735496.1795259963,81837.37801601246,271976.5520467038,0.0,0.0,2616178.5391112557,58964653.179775134,59009303.849385016,2181847.6884132894,3372281.4765460654,7911408.810252787,55626449.25307603,55188915.35621335,0.0,2301362.97936361,5943078.210928527,10459822.316240251,,,,595.2408978099809,531.5154972080938,436.9766903413486,547.56015879624,478.15765334654066,486.53704501148417,482.46508874844284,438.44195033166733,462.5347280220317,,,494.4744877503847,513.2032342547922,475.76062118079483,529.6543084168022,460.6143027395028,567.5391143375916,479.820528594442,488.85198698160934,,538.1272609002589,559.6307973727907,551.302381688559 -1992,281.247983110109,557.3029006279944,281.2477987411886,281.2482601280413,0.0,0.0,0.0,4821194.190110404,29265489.55430375,25153089.8535598,2571441.49297097,0.0,15399122.241367312,7475493.821968201,607042.7307746119,0.0,0.0,0.0,9339133.028674804,27025670.706356414,3937877.0050320826,0.0,0.0,6202589.308345944,26172323.970584683,29652044.747431833,0.0,0.0,0.0,6441220.185084829,,,,495.771568254269,594.589022150443,565.7725413666137,483.93499813854856,,620.7812969697967,552.2662098445733,493.65294510145725,,,,554.4567025285738,607.5740416336907,622.7990147210708,,,520.25343097385,582.5622959008807,614.5131216325826,,,,499.92772745949094 -1993,281.2839309340344,553.7926164238316,281.28309798621706,281.28493089436796,0.0,0.0,0.0,12245148.797886519,20715861.5540319,55406239.50102689,13537177.850374412,0.0,10253589.675228862,14435856.162882902,3071980.2035021395,0.0,0.0,0.0,30009767.27970059,21684150.525599603,549664.7685853756,0.0,0.0,14713057.436933674,55174021.569917426,19587920.975108955,0.0,0.0,0.0,14810300.733293463,,,,514.4390907556492,618.0720982533518,559.8071393604816,502.4038441689959,,619.8804086332015,554.893127027978,479.8560402288276,,,,552.9790297419809,622.4500665193266,632.5393514093014,,,513.442149918019,559.7469462629796,640.7171115247311,,,,517.3173781097651 -1994,281.3201136615166,444.18807354864737,281.3200993329143,281.3201266211605,0.0,0.0,0.0,3458137.4015741297,33724302.024155155,48904372.17359525,0.0,19948447.555954237,8703516.986292752,0.0,0.0,0.0,0.0,0.0,0.0,25827021.425586537,43177200.90720742,0.0,0.0,0.0,47303982.79470253,32262175.868221413,0.0,513019.8819354142,0.0,0.0,,,,436.8560938530464,438.6998643532738,426.2696746256438,,425.5318307017767,505.79667993230316,,,,,,,438.346796128028,416.1940062137709,,,,425.7639354672089,433.9149773644082,,432.89827046335796,, -1995,281.95311308437687,182.86309380740354,281.95310052321275,281.9531391465064,0.0,0.0,0.0,0.0,0.0,0.0,294658.3638448414,654650.1445356762,1251424.4462636237,0.0,583113.0909068752,0.0,0.0,842822.4240311743,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,,180.9047379565008,166.9447975439648,181.9520709475404,,187.8321849262333,,,196.68167766277838,,,,,,,,,,,, -1996,282.0499270038836,578.7903045467376,282.0496207825968,282.05018649292043,197571627.4386397,174936839.77381057,170765534.1689643,294266867.61374253,426885545.270403,364305446.2676575,178012379.24411267,416982190.8771591,0.0,207129734.30936167,146588168.2197107,165703520.090666,168875557.51362172,124731964.44573124,282780430.25838864,369672236.19070274,320637817.6735062,188265478.288161,167414276.6823473,241024868.3109067,341355911.8073242,360660162.22820026,171661281.00959203,186251150.70313603,212192937.49418882,246673517.4592648,568.0356911158951,583.9428089074848,596.3415253636,553.5634006601787,553.0899403799551,618.6654733509524,576.3571583730754,591.8781914526026,,565.4845498858452,563.15249541974,609.9239394865251,570.4240553475324,560.9504177807498,617.6710133042269,570.632842348728,524.4009896728371,604.5794613436346,581.6042354122108,582.7995967943688,611.7142217966925,551.2193906026449,601.7452185919277,569.730103491165,610.1933839776439,580.0334150730247 -1997,282.0500875036899,171.55043645746355,282.04995323191986,282.0501615783408,0.0,0.0,0.0,0.0,0.0,0.0,6406611.031147777,0.0,867639213.3213761,2574402.0083144256,4734498.211621851,0.0,0.0,0.0,0.0,6649888.327396769,4225213.0666172495,0.0,0.0,0.0,5224450.097492505,5998425.900500623,0.0,0.0,0.0,0.0,,,,,,,177.23413375841164,,208.76633617501327,175.51911253434716,174.07113683427943,,,,,164.96846615764838,163.3932723411556,,,,164.09151215164692,144.35952170720586,,,, -1998,282.08781065789566,183.46843619800003,282.0877976375409,282.0878215568505,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,105132.3617975411,123265.1511098318,0.0,0.0,0.0,79312.02537979583,0.0,100448.81535217898,110694.98142057803,,,,,,,,,,,,,,,,,,184.19853288779663,182.89422181549224,,,,187.5653405943039,,178.88876159238305,183.79532410002435 -1999,282.1617087038845,363.16737027208046,282.1616273548427,282.1618398327428,0.0,0.0,0.0,0.0,0.0,0.0,2423105.959892875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2224174.0835988186,0.0,0.0,0.0,0.0,0.0,1866667.7661387555,0.0,0.0,,,,,,,361.5584222727181,,,,,,,,,,,358.70254375963356,,,,,,369.24114478388975,, -2000,282.2150174808555,436.37458830200546,282.2149872843706,282.2150376318663,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21076210.508796103,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,41142517.4412386,0.0,0.0,0.0,38295388.472932056,0.0,0.0,0.0,0.0,0.0,,,,,,,,435.60010364506104,,,,,,,,,435.9914770632871,,,,437.5321841976682,,,,, -2001,282.2341173115992,358.66796497472245,282.2341106403934,282.23412880016883,0.0,0.0,0.0,440796.54913758417,0.0,51073796.20831121,0.0,5237612.796926274,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28589696.80208563,0.0,0.0,0.0,11861436.32763462,0.0,0.0,0.0,0.0,0.0,,,,330.04202507972894,,396.25214566824883,,364.4409173190491,,,,,,,,,354.7315457143661,,,,347.8731910922192,,,,, -2002,282.25567017402574,341.1994109641521,282.25544904686956,282.2558527294056,0.0,0.0,0.0,0.0,12324265.054773564,0.0,0.0,0.0,5334784.016948937,0.0,0.0,0.0,0.0,0.0,0.0,15614158.351433082,0.0,0.0,0.0,0.0,0.0,13570736.1932331,0.0,0.0,0.0,0.0,,,,,346.5808817554384,,,,342.6412609688239,,,,,,,343.4846301374828,,,,,,332.0908709948632,,,, -2003,282.2559255458696,562.5299575998799,282.25575051210257,282.2562467135999,0.0,0.0,0.0,0.0,3162572.4532859246,0.0,0.0,0.0,1520909.6906793022,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4057896.7414366035,0.0,0.0,0.0,0.0,,,,,566.522785947791,,,,566.337041170898,,,,,,,,,,,,,554.7300456809509,,,, -2004,282.278666366507,580.7223087163235,282.27865558918006,282.27868032258885,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1493098.1437619415,0.0,0.0,0.0,0.0,0.0,0.0,4714141.701175365,0.0,0.0,0.0,0.0,4321697.628068892,0.0,0.0,0.0,0.0,0.0,,,,,,,,,550.577023804216,,,,,,,593.8457665477683,,,,,589.2332222566549,,,,, -2005,282.2875778167321,530.5555384736082,282.28755591732875,282.2875987585097,0.0,0.0,0.0,862192.5893410845,0.0,9022230.187141994,610212.7693172373,0.0,0.0,597594.840181674,204094.148448545,0.0,0.0,0.0,2971889.592389823,0.0,0.0,0.0,0.0,762938.4633218765,0.0,0.0,0.0,0.0,0.0,891447.7020075911,,,,441.8367259934935,,600.3048919832318,452.37477980227743,,,608.4538703887588,442.2008654096334,,,,588.1067880160961,,,,,452.967989284728,,,,,,452.9994619433846 -2006,282.29139477919193,603.1849262331707,282.2913933064279,282.2913957504243,0.0,0.0,0.0,0.0,1849448.0695145815,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5745828.412684169,12266271.088604584,0.0,0.0,0.0,0.0,0.0,9017228.325313384,0.0,0.0,0.0,0.0,,,,,618.1341852000958,,,,,,,,,,508.3261086410383,616.7552223754308,,,,,,669.5241887161179,,,, -2007,282.903419477509,194.47707322829646,282.9034024023986,282.9034515920382,0.0,0.0,0.0,0.0,0.0,0.0,160780.82586967284,372998.93965763884,794743.1832573859,0.0,164174.7111456149,0.0,0.0,288389.1926192513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,,207.72988497503002,180.88678949544027,180.39916033929725,,205.93123459868582,,,197.43829673302898,,,,,,,,,,,, -2008,282.93945559673745,579.5437810899545,282.93914529338105,282.94046553618983,5222046.212434992,4425759.9522347385,3826427.123763146,1669419.0087479455,0.0,0.0,0.0,0.0,0.0,0.0,0.0,227653.72672015888,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2826563.3048294,4309201.834309995,3394203.8892639447,0.0,574.5780546577378,571.9207613593786,575.717702018995,614.4169198514417,,,,,,,,585.3675588215793,,,,,,,,,,,567.7841967223633,599.1804495100929,564.0855119072728, -2009,282.93980481604666,190.40042870605234,282.9391305052571,282.9404978647763,0.0,0.0,0.0,0.0,0.0,0.0,813005.8507173894,1261029.780109509,1416086.368186564,211693.17241879273,911958.6319797046,223899.5763434702,0.0,1074817.8722338034,493960.3346359675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,,203.600477593256,189.7609057836354,190.1313457423058,180.2677199511714,199.86438704170536,178.8900392052277,,197.16900126681557,186.95999088517686,,,,,,,,,,, -2010,282.95065254996314,175.71852947884184,282.9506295519545,282.9506812967128,0.0,0.0,0.0,0.0,0.0,0.0,0.0,604240.7792625958,950107.993009703,0.0,0.0,0.0,0.0,460400.6623166931,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,,,,,,173.47606991164497,180.2817589499159,,,,,173.39775957496465,,,,,,,,,,,, -2011,282.9940837697892,546.5405384069179,282.99407809905136,282.9940913865362,1747737.5260889528,1370689.4030710426,1167340.814385356,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1143074.5533375763,269338.8060829037,0.0,0.0,566.0644267556447,580.9743491194982,565.6853779041277,,,,,,,,,,,,,,,,,,,,501.01187182020624,491.39279446330767,, -2012,282.9941167201031,188.61393093931244,282.9940881242475,282.9941580389306,0.0,0.0,0.0,0.0,0.0,0.0,579044.9080787362,680479.859343227,1283495.543518751,491680.9375898509,665755.9215635309,486300.5424372663,120843.76395008739,978941.6578427646,670056.8982188434,0.0,0.0,0.0,390596.2524643998,0.0,0.0,0.0,0.0,0.0,0.0,156881.90436478498,,,,,,,194.74498161320065,186.88292295025514,180.7353030645194,192.89507257471743,182.52611993160977,199.97832046654906,198.75479981485233,157.17485325305105,186.63748881760523,,,,199.90425328393746,,,,,,,204.37419455863943 -2013,283.0302990396749,570.4255664538427,283.0297586597213,283.0312641119496,106308838.25003812,105966047.09088312,99172093.7298136,95162835.30813798,80871972.9609313,59767138.3896006,71289002.21104425,80206960.5257327,99123764.365582,75390883.75853615,191204641.96035728,94338152.61075157,107069877.27112716,61428697.618207835,74755211.39965676,65214329.70021811,71023783.10849394,65430526.21501298,82025436.06101559,84140957.07375297,65568197.971463434,63841527.61845786,86687096.12487718,79537874.73044322,85312419.15951325,78236311.2756296,557.1884392755702,574.1467475353629,534.7376336307568,600.4113457761273,609.3943139505855,636.0449422345193,565.7455236030727,586.8910693707935,569.0047083471259,541.0539944795628,281.3489215658649,643.8673338210785,610.2817997234279,640.005383496982,653.9796316179937,556.8845536843404,657.1857099225623,546.1930979095307,559.4307864341783,587.5655388567227,554.4186277661173,580.1096662799421,613.412700885282,571.1214334020101,590.165697041193,550.3736818294678 -2014,283.0474136858279,581.9130718412999,283.04715649681714,283.0475912066722,150267449.31276333,129825613.51922297,127010350.0586805,190674301.28082162,225019559.90322208,209281581.23242784,123809676.8239882,0.0,219188429.09408385,138084347.34265837,103170226.04493636,112744003.3035165,118419819.46893284,79026475.88204005,179158574.6333719,220355883.93893602,198905362.09171948,116317339.44628327,123637384.27847627,168316559.2984187,212669073.66847664,181098830.71588203,124183845.6958678,129684772.33981806,140647343.1598005,167464800.1368854,597.1772555491416,615.4397351703765,604.4228715415936,604.7153156513309,542.4805714212836,617.2938753888187,603.670041230278,,558.9729890399107,612.3027642481198,600.304344068826,609.8591845372646,566.5884619422486,648.1304561006463,653.1744152647781,541.1761477038439,600.8647966817516,587.6234022572078,563.8579199153639,573.2040608498056,615.2983800065599,509.4424121425134,604.5014935355575,569.9546210153196,579.6179480275423,569.2586956632682 -2015,283.0474321075768,171.94852991852667,283.04735392273574,283.0475328365462,0.0,0.0,0.0,0.0,0.0,0.0,3792637.8015209604,694938360.2180771,12287809.596334161,0.0,3689015.2884872137,0.0,0.0,3299761.470177474,0.0,5010723.524056208,3901329.9684887454,2222783.9456916624,2375665.726889148,0.0,4162870.8544708164,4010541.8410214423,0.0,2952926.2013482107,2679483.7643614844,2888934.4023344186,,,,,,,177.44088342244248,196.33661906243083,165.87132255544245,,173.98047570121145,,,170.29668660656023,,164.9441303721149,163.40210890273457,179.49166216041712,176.26438309290214,,164.08491188763782,144.35806609831283,,177.1245646228507,176.29605043425408,177.38755394006188 -2016,283.06371127055763,584.8952396496929,283.0630810771139,283.0644219484133,4830517.888257109,4335164.512560854,3939758.3477038527,7563398.986808021,2722393.415943754,5450192.351027794,5080292.521978537,2921364.880974921,2860965.9094250193,5474201.540144099,4203812.0080332495,3665166.2852336587,3657437.5983547457,3202314.148472295,7702945.782302776,0.0,4735972.241849369,4744766.584638778,4834740.075415439,3701925.798553594,2476128.72206825,980054.7099621885,4397553.867019722,5159010.751829269,5840900.836834149,7499151.832665139,629.9248637147643,580.7884168124729,575.3621755676049,547.5476535586514,621.7431111239312,624.2072117902683,582.2505933042319,603.1817384439958,608.4876863451416,583.7801112270154,564.6814643804249,565.5207038476266,559.8210745472961,593.8066471064647,593.1187709442968,,635.7809207185138,553.3000901858132,588.325488321844,609.3480514106907,630.0269354232146,653.0204635086038,577.1993443871999,587.1005344822244,570.8571677011464,557.5432454908571 -2017,283.07588021653925,580.4054398608666,283.07586586590094,283.0759035518013,0.0,0.0,0.0,1241237.812593354,0.0,0.0,958243.1001975255,0.0,0.0,0.0,424062.45993519505,0.0,0.0,0.0,0.0,0.0,0.0,0.0,293436.1182983804,807080.1291446117,0.0,0.0,0.0,0.0,256714.90503375808,1420421.9817440652,,,,577.8065218074295,,,587.3576395764237,,,,581.2195006221472,,,,,,,,577.9566351362288,582.1526155114518,,,,,576.4739303088124,579.8712360635727 -2018,283.1001216670797,580.7541397075213,283.0997182771836,283.100513781152,9960099.30021603,8707836.091530912,8233656.448352126,25108369.8007532,21474781.430007786,22965109.29471254,21963711.069037534,17107470.651450675,18058538.170868836,24060595.263656974,17012696.956539467,14569234.951604726,12086353.250758221,10575729.605090182,32168968.70773128,101486254.43570921,90252977.80024093,17311150.888393633,19348715.1187057,29848131.358854014,101172694.98467423,91544565.81672254,15524358.579852743,17401360.569377914,21828719.03285422,31543489.680651985,591.3941028819345,566.0252933022525,582.1942627637329,604.5562682308799,646.1837176534789,615.4075021725108,595.7489451603785,513.3100288186013,621.8519632741378,561.4127304860825,586.9899648033188,558.0557079214547,652.949315403514,551.1689568096,558.3439035439876,565.3197585112933,602.8816752598507,558.8112626035241,599.5851940583752,601.7495691160606,615.782918792129,547.8089129420189,556.66090063468,596.9520816608936,562.75926897557,605.0069966611015 -2019,283.1692061434959,392.127351627764,283.16911972475333,283.1692448725503,0.0,0.0,0.0,0.0,0.0,0.0,603319.8022436205,0.0,1141539.0899142309,0.0,0.0,0.0,0.0,0.0,0.0,6332596.711129819,0.0,579949.986939965,0.0,0.0,0.0,4696976.12014769,0.0,753668.9847357781,0.0,0.0,,,,,,,389.0579393507065,,386.84900812623516,,,,,,,409.82684182218577,,383.2175454814227,,,,400.3900427650697,,383.4227322209643,, -2020,283.1908325166094,565.2294638589726,283.1895356627478,283.19124768071066,0.0,0.0,0.0,21934382.602329176,43238154.12093188,51867969.296244726,11459886.66456042,26322098.76258504,27070469.999293342,11543755.37720392,7898221.818116367,3489731.102913151,667212.3466811639,610061.7087889616,33024072.852391355,79364025.2636972,32290000.316048887,3429007.3145761923,16544211.054032728,29000137.506932493,52228889.45560736,32526267.01181316,2033546.8452668746,12349496.850004593,13108994.421718083,36157848.116065904,,,,549.058333904791,568.886973744142,580.4028804115393,558.2215236405394,575.3861936523222,613.6908571286677,570.7289979622585,551.3139538607575,523.9099919000723,601.0074950044054,597.317717003881,572.3418127836667,579.7457329742608,622.6044849240926,568.8511165386992,510.29984250251294,552.4948673052103,624.1690521867246,607.037842324642,601.9276219919169,564.9728018096574,569.1903278256198,552.3290296282345 -2021,283.205659487861,516.4421139350698,283.2050085954067,283.2062902169131,0.0,0.0,0.0,0.0,4022699.9129277384,0.0,0.0,0.0,1904816.5869418362,0.0,0.0,0.0,0.0,0.0,0.0,3662909.05820451,3425642.5625548842,0.0,0.0,0.0,2470151.285535279,3435644.7724736333,0.0,0.0,0.0,0.0,,,,,505.5879655169357,,,,516.3281792920172,,,,,,,522.1305278587437,514.2751983097323,,,,521.8994968626796,520.5982313956473,,,, -2022,283.22676936682353,571.0624418089823,283.2267534838928,283.22678523171317,0.0,0.0,0.0,1679111.7840539701,10130752.117355546,7638634.304949298,954522.322905577,1237642.5761604002,2461386.8175131725,0.0,0.0,0.0,0.0,0.0,9176303.909733329,9221919.78970106,7545989.236774389,297495.8756261103,933476.744140066,7644753.689299608,11332010.549989048,11086113.289183134,0.0,954241.800461889,1099765.8550759244,3905968.3751030853,,,,545.5224364379998,653.214727470493,615.754573371545,558.0742491014491,613.955701637586,612.0980445389107,,,,,,498.3596355833047,655.5129062125261,654.8978528997897,603.1741920300477,544.9925848166536,497.2457370800075,627.3233196412107,636.2350280892573,,600.5270340241908,545.1174468971599,531.0791930998473 -2023,283.2421173366636,533.502306763521,283.2408886897029,283.2425852829637,0.0,0.0,0.0,17246854.98436278,52985530.04184194,94594022.80618526,14395615.865546476,58695453.97593679,51545572.09749217,5045605.905121995,5435422.922143721,6031108.0181619115,2482144.181961915,0.0,10563826.781743068,35735369.896842934,95731736.54516958,11549215.900668263,10456661.813200379,19295845.90932963,96390916.37615956,37008588.28742161,3180403.661312033,7445482.871705324,12282851.496662388,22159751.877302714,,,,546.6343632612741,473.2878705029406,430.37520847958876,572.1318029468994,452.1576688538242,473.20430005887926,600.510444778916,565.3498370473078,455.8230842354192,506.98111442019996,,566.8613881830651,471.468531791997,431.4995888658438,519.2514258723281,507.8672776054759,567.4105874919799,430.85116383680486,471.0421635854622,510.9043879201385,518.0509321773178,556.8150916311536,581.390928290163 -2024,283.2633786922945,551.2721304457365,283.26247509090393,283.26417516594466,0.0,0.0,0.0,30289035.84489119,207218750.00794426,118131621.20617722,6473796.165936064,60139472.27988948,80122134.64938676,21110297.91719711,7164328.712729838,296293.954392447,0.0,0.0,66657495.11638919,227781700.7678718,121902750.48854843,2685760.327640629,2823761.4626139053,37874448.2546907,120399462.64331147,220712814.68932933,0.0,3415331.8767284057,3423670.619385993,39434858.1424761,,,,550.3961927208031,562.1611889293246,592.8493809096649,550.4316191087282,564.4101462861486,584.0336581644337,551.8291033758021,471.9691950015076,466.4620745877739,,,553.3196985623962,586.0587701975797,600.8599545371827,487.3098411309699,526.5402808184915,492.59699064396887,590.897607234252,586.3066490541776,,498.1072531271435,547.3113567735827,497.5500915686499 -2025,284.0297676573393,573.4410155387864,284.0290860432958,284.0306040193356,22806965.86689934,24577421.203037295,22021542.30547174,15758774.381986605,13685067.537217002,15672441.169108689,20073840.963296533,0.0,38471282.35306977,22960553.20757848,28284819.707037993,23588846.138944715,21595847.09911887,61412389.37014502,15157514.27350638,43429874.11613366,18530865.72769687,20542193.664210413,20846422.04663463,16407628.269486086,14106191.75323579,14905645.9751709,25265922.97824817,20750642.733084984,19502225.871254515,16745573.225947669,558.9778119749308,571.9795975185759,568.0169924068246,572.2033878523486,619.6090099110104,605.3691945697122,586.5054326907022,,508.705114857145,629.9409695268005,636.7472019046098,564.2167740881572,569.1614320286594,274.66508613716496,654.4334621386288,495.6692347419182,617.6490930988971,597.0466193846428,579.007076035832,595.4313268943284,651.5831051395583,546.5353586015793,546.428604759706,557.0706186021316,575.8261618272618,589.6390389345937 -2026,284.04716565207826,163.84658895085593,284.04703779352775,284.04729702469143,0.0,0.0,0.0,0.0,494268.5936900904,462658.2493622209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,856547.316888514,558213.6753135505,0.0,0.0,0.0,677222.7893960491,0.0,0.0,0.0,0.0,0.0,,,,,161.63393040610845,164.25834213870698,,,,,,,,,,165.198629080299,163.86838538227323,,,,164.27365774689196,,,,, -2027,284.0477606460569,577.322605645375,284.0460017851859,284.0485962626035,6679081.807441654,7141494.992151683,5930199.050316384,8988118.207567956,28026346.14961338,26148821.703061648,9213238.370238153,9125440.414566401,10641544.086231451,9182553.592679841,9234759.099828662,7693990.903153499,6645127.095666528,8158610.105413264,10415789.26248764,28087511.796783254,27493641.951800168,6401667.458990207,7635703.86620215,8247639.549226374,24969234.12464067,31654098.14205314,6206174.733406454,7631854.432082651,7328540.598380115,8738832.978517525,561.8709794671112,554.5333799298878,603.0596949107082,561.3948708386711,554.9541485998022,584.2204089869922,624.5675264414147,576.3564173001982,565.044177586336,587.7747647553824,596.9304663062069,555.0769804935043,559.2149841494246,568.5885250257016,567.552222598803,570.166152579264,572.8547209419103,631.8701681184325,565.8547232342539,589.3389009909782,603.4020561406941,665.2513137965811,560.4448472380166,578.6513349642858,558.305316069428,573.0893509602859 -2028,284.0819776672137,577.3624109843406,284.08195967870654,284.0820004445942,0.0,0.0,0.0,21478533.402948424,0.0,0.0,0.0,0.0,0.0,0.0,8851515.0550966,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24863074.754251685,,,,575.1189918530454,,,,,,,579.6017039157223,,,,,,,,,,,,,,,577.3665371842543 -2029,284.083260755059,578.2860775713096,284.0832449998464,284.08328568944813,0.0,0.0,0.0,39382468.01826129,28460527.643303983,0.0,48786386.677096985,0.0,0.0,7996821.172508101,13899916.739496198,0.0,0.0,0.0,24587137.505722582,0.0,0.0,0.0,17046273.356468618,66012552.15167683,0.0,0.0,0.0,0.0,20425937.422274124,42821334.640710555,,,,574.9954888939498,581.2950364230422,,584.7757507172588,,,575.2230592352369,579.4802129770112,,,,577.0402217209895,,,,577.4843960737929,580.4370927491641,,,,,574.7620089088038,577.3675080138476 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/nist_ei_ms_2mols_input.msp Thu Feb 22 10:40:24 2024 +0000 @@ -0,0 +1,40 @@ +NAME: Water +FORMULA: H2O +MW: 18 +CASNO: 7732185 +ID: 9 +COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67 +NUM PEAKS: 5 +STDINCHI: InChI=1S/H2O/h1H2 +SMILES: O +16.0 8.99 +17.0 211.81 +18.0 999.0 +19.0 5.0 +20.0 3.0 + +NAME: Methyl Alcohol +FORMULA: CH4O +MW: 32 +CASNO: 67561 +ID: 32 +COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806 +NUM PEAKS: 16 +STDINCHI: InChI=1S/CH4O/c1-2/h2H,1H3 +SMILES: CO +2.0 3.0 +12.0 2.0 +13.0 5.99 +14.0 15.99 +15.0 122.89 +16.0 1.0 +17.0 3.0 +18.0 6.99 +19.0 1.0 +28.0 44.96 +29.0 444.6 +30.0 63.94 +31.0 999.0 +32.0 742.33 +33.0 10.99 +34.0 1.0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/nist_ei_ms_2mols_output.msp Thu Feb 22 10:40:24 2024 +0000 @@ -0,0 +1,43 @@ +FORMULA: H2O +CASNO: 7732185 +ID: 9 +COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67 +SMILES: O +COMPOUND_NAME: Water +NOMINAL_MASS: 18 +INCHI: InChI=1S/H2O/h1H2 +RETENTION_INDEX: 317 +NUM PEAKS: 5 +16.0 8.99 +17.0 211.81 +18.0 999.0 +19.0 5.0 +20.0 3.0 + +FORMULA: CH4O +CASNO: 67561 +ID: 32 +COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806 +SMILES: CO +COMPOUND_NAME: Methyl Alcohol +NOMINAL_MASS: 32 +INCHI: InChI=1S/CH4O/c1-2/h2H,1H3 +RETENTION_INDEX: 354 +NUM PEAKS: 16 +2.0 3.0 +12.0 2.0 +13.0 5.99 +14.0 15.99 +15.0 122.89 +16.0 1.0 +17.0 3.0 +18.0 6.99 +19.0 1.0 +28.0 44.96 +29.0 444.6 +30.0 63.94 +31.0 999.0 +32.0 742.33 +33.0 10.99 +34.0 1.0 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/nist_to_ri_2mols_input.csv Thu Feb 22 10:40:24 2024 +0000 @@ -0,0 +1,3 @@ +casno,num_peaks,compound_name,retention_index,formula,id,comment,inchi,smiles,nominal_mass, +7732185,5,Water,,H2O,9,"SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67",InChI=1S/H2O/h1H2,O,18 +67561,16,Methyl Alcohol,,CH4O,32,"SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806","InChI=1S/CH4O/c1-2/h2H,1H3",CO,32
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/nist_to_ri_2mols_output.csv Thu Feb 22 10:40:24 2024 +0000 @@ -0,0 +1,3 @@ +casno,num_peaks,compound_name,retention_index,formula,id,comment,inchi,smiles,nominal_mass,unnamed: 10 +7732185,5,Water,317.0,H2O,9,"SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67",InChI=1S/H2O/h1H2,O,18, +67561,16,Methyl Alcohol,354.0,CH4O,32,"SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806","InChI=1S/CH4O/c1-2/h2H,1H3",CO,32,
--- a/test-data/results.csv Thu Oct 12 13:31:32 2023 +0000 +++ b/test-data/results.csv Thu Feb 22 10:40:24 2024 +0000 @@ -1,3844 +1,139 @@ -Unnamed: 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