Mercurial > repos > recetox > mfassignr_mfassign
view test-data/recal/recalibrants.tabular @ 4:4422c60a4b71 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/mfassignr commit 4bd188e61f09431c0b7e73b35fb8ccf5ee7af6ac
| author | recetox |
|---|---|
| date | Mon, 21 Oct 2024 09:06:40 +0000 |
| parents | 5aa9380f397b |
| children |
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"abundance" "exp_mass" "theor_mass" "recal_err" "orig_err" 115.054231533359 "C9H6" 115.05422664356 0.728984639913248 0.0424999510570841 117.069572629504 "C9H8" 117.06987670736 3.36888732269624 2.59740476844203 117.069742846604 "C9H8" 117.06987670736 1.91490980541242 1.14342612941356 117.070083035453 "C9H8" 117.06987670736 0.990949465277487 1.76243538306623 119.049041072813 "C8H6O" 119.04914126586 1.61309474232647 0.841610833463941 119.085478343665 "C9H10" 119.08552677116 1.17814571129887 0.406661466893596 121.028406955477 "C7H4O2" 121.02840582436 0.762138685010039 0.00934588037431393 121.028559025627 "C7H4O2" 121.02840582436 0.494343474380556 1.2658290090465 121.028559025773 "C7H4O2" 121.02840582436 0.49434468072811 1.26583021539405 121.064480614559 "C8H8O" 121.06479132966 3.33800169223651 2.56651911411759 121.064772496781 "C8H8O" 121.06479132966 0.927044769004804 0.155560330847126 121.064839051124 "C8H8O" 121.06479132966 0.377303668240503 0.394181194019159 121.101133005817 "C9H12" 121.10117683496 1.13340597227909 0.361921693424699 123.044127955122 "C7H6O2" 123.04405588816 0.185784534949134 0.585700475091766 123.044311353059 "C7H6O2" 123.04405588816 1.30472058698086 2.07620674688039 123.044312115776 "C7H6O2" 123.04405588816 1.31091931316403 2.08240547779882 123.08040073282 "C8H10O" 123.08044139346 1.10184255966829 0.330358256357986 123.080583711079 "C8H10O" 123.08044139346 0.384812149861727 1.15629760003515 123.080584214953 "C8H10O" 123.08044139346 0.38890600589622 1.16039145930252 123.116871592357 "C9H14" 123.11682689876 0.408467059606618 0.363017778564131 125.059595214589 "C7H8O2" 125.05970595196 1.65695989747293 0.885476022511153 125.059596220818 "C7H8O2" 125.05970595196 1.64891391487979 0.87743003366822 125.059782634153 "C7H8O2" 125.05970595196 0.158320363837114 0.613164667335975 125.059782634211 "C7H8O2" 125.05970595196 0.158319899988998 0.61316513118409 125.096198635223 "C8H12O" 125.09609145726 0.0852798625176126 0.856765081577565 127.075190047638 "C7H10O2" 127.07535601576 2.07754419985918 1.30606064932025 127.075382018668 "C7H10O2" 127.07535601576 0.56685882462213 0.204625891410509 127.075574244373 "C7H10O2" 127.07535601576 0.945830675085174 1.71731655806531 129.09108390255 "C7H12O2" 129.09100607956 0.168631328339575 0.602853694901326 131.049175570564 "C9H6O" 131.04914126586 0.509714986706681 0.261769773312007 131.049376883118 "C9H6O" 131.04914126586 1.02644463042826 1.79793057568662 133.064927298151 "C9H8O" 133.06479132966 0.250336351211823 1.02182169769629 135.044116878167 "C8H6O2" 135.04405588816 0.319854461932368 0.451630444592379 135.044203360548 "C8H6O2" 135.04405588816 0.320546285208052 1.09203168589875 135.044327465856 "C8H6O2" 135.04405588816 1.23954424801883 2.01103035754722 135.080555334188 "C9H10O" 135.08044139346 0.0720175722814306 0.84350278118667 137.059611 "C8H8O2" 137.05970595196 1.4642621042632 0.692778080641059 137.059829579825 "C8H8O2" 137.05970595196 0.130514820569244 0.90200007450193 137.096008386905 "C9H12O" 137.09609145726 1.37741205051386 0.60592795987589 137.096008386934 "C9H12O" 137.09609145726 1.37741183905529 0.605927748417319 137.0962229778 "C9H12O" 137.09609145726 0.187845771027137 0.959331069259402 137.096223261009 "C9H12O" 137.09609145726 0.189911539247708 0.961396839138472 137.132634373636 "C10H16" 137.13247696256 0.376390533578859 1.14787597722877 139.075436413401 "C8H10O2" 139.07535601576 0.193398107200187 0.578086896938466 139.075437251552 "C8H10O2" 139.07535601576 0.187371515920322 0.584113492918656 139.075438077895 "C8H10O2" 139.07535601576 0.181429827829847 0.590055185505093 139.075657338995 "C8H10O2" 139.07535601576 1.39513223978011 2.16661846947731 139.111759045347 "C9H14O" 139.11174152106 0.645511917232047 0.125972738153041 139.111759327331 "C9H14O" 139.11174152106 0.643484886310294 0.127999770504954 141.069714774956 "C11H8" 141.06987670736 1.91937156888366 1.14788789635079 141.09107540126 "C8H12O2" 141.09100607956 0.280158792853567 0.491326144286016 141.127515919829 "C9H16O" 141.12739158486 0.109527070302526 0.881012308136338 143.106736833058 "C8H14O2" 143.10665614336 0.207641911591673 0.563843081585299 143.106747317844 "C8H14O2" 143.10665614336 0.134376431049012 0.637108618531804 122.031729582056 "C7H4O2" 122.03176082436 1.02750216922641 0.256017808634792 122.031910477811 "C7H4O2" 122.03176082436 0.454862865967863 1.22634837023555 122.031910477811 "C7H4O2" 122.03176082436 0.454862865967863 1.22634837023555 122.068097517923 "C8H8O" 122.06814632966 1.17135709498149 0.399872845375484 122.068097517923 "C8H8O" 122.06814632966 1.17135709498149 0.399872845375484 122.068097517923 "C8H8O" 122.06814632966 1.17135709498149 0.399872845375484 122.104664227996 "C9H12" 122.10453183496 0.312774411413287 1.08425980598551 132.0524023 "C9H6O" 132.05249626586 1.4830635902409 0.711579581090286 132.0524023 "C9H6O" 132.05249626586 1.4830635902409 0.711579581090286 138.062769711912 "C8H8O2" 138.06306095196 2.88095411004656 2.10947117927005 138.063314108629 "C8H8O2" 138.06306095196 1.06214474082708 1.83363071360192 145.0647978 "C10H8O" 145.06479132966 0.23160805451764 0.0446031041565306 145.064798137177 "C10H8O" 145.06479132966 0.23393237493311 0.046927424180152 145.064798431228 "C10H8O" 145.06479132966 0.235959407543264 0.0489544563984574 145.101146559638 "C11H12" 145.10117683496 0.0216448313083043 0.208649734276678 145.101147975532 "C11H12" 145.10117683496 0.0118868522403385 0.198891756971589 145.101380561463 "C11H12" 145.10117683496 1.59103587787737 1.40403067326132 147.044179044524 "C9H6O2" 147.04405588816 1.02455248016907 0.837547381658829 147.080316009467 "C10H10O" 147.08044139346 0.665481053246733 0.852485835783122 147.080316611482 "C10H10O" 147.08044139346 0.661387952119774 0.84839273542912 147.080316883342 "C10H10O" 147.08044139346 0.659539575523873 0.846544359219698 147.116706878527 "C11H14" 147.11682689876 0.628811018593558 0.815815807942072 149.059468904565 "C9H8O2" 149.05970595196 1.40328022491653 1.59028486943581 149.059955264357 "C9H8O2" 149.05970595196 1.85957260207492 1.67256734740101 149.096105311228 "C10H12O" 149.09609145726 0.279924685552824 0.0929197262252704 149.132268466222 "C11H16" 149.13247696256 1.21105657506476 1.39806125557997 149.132268748331 "C11H16" 149.13247696256 1.2091649075899 1.39616958848627 149.132512576788 "C11H16" 149.13247696256 0.425814324006438 0.238809337419294 151.038974157049 "C8H6O3" 151.03897051046 0.211148311679211 0.0241433651827133 151.038974157078 "C8H6O3" 151.03897051046 0.211148503617381 0.0241435571208835 151.075099630601 "C9H10O2" 151.07535601576 1.51006341997452 1.6970680445913 151.075347279301 "C9H10O2" 151.07535601576 0.129176445846273 0.0578284852332326 151.075347569279 "C9H10O2" 151.07535601576 0.131095872285796 0.0559090591699681 151.075348189833 "C9H10O2" 151.07535601576 0.135203452335112 0.0518014798731703 151.075348501832 "C9H10O2" 151.07535601576 0.137268640647124 0.0497362919374166 151.075349373157 "C9H10O2" 151.07535601576 0.143036127768892 0.0439688059444243 151.111735640747 "C10H14O" 151.11174152106 0.148091261089388 0.03891367357704 153.054619927045 "C8H8O3" 153.05462057426 0.182776287362526 0.00422865389591792 153.054620565435 "C8H8O3" 153.05462057426 0.186947282676669 5.76593245611096e-05 153.090962015696 "C9H12O2" 153.09100607956 0.10082301980466 0.287827907977257 153.127316094464 "C10H16O" 153.12739158486 0.305985954931795 0.492990804706826 153.127570993099 "C10H16O" 153.12739158486 1.35863250445293 1.17162734341284 153.127571565923 "C10H16O" 153.12739158486 1.36237333824271 1.17536817646018 155.070453044212 "C8H10O3" 155.07027063806 1.36328576843742 1.17628060647648 155.106737838899 "C9H14O2" 155.10665614336 0.713710605662689 0.526705565230902 155.106738159445 "C9H14O2" 155.10665614336 0.715777222739794 0.528772181941527 155.106738473722 "C9H14O2" 155.10665614336 0.717803422435552 0.530798381270805 157.08579578477 "C8H12O3" 157.08592070186 0.608210267633585 0.795215060949788 157.085946439803 "C8H12O3" 157.08592070186 0.3508512478044 0.163846275185597 157.085947048667 "C8H12O3" 157.08592070186 0.354727242065349 0.167722268722821 157.121883176681 "C9H16O2" 157.12230620716 2.50535980447118 2.69236424292772 157.12214778151 "C9H16O2" 157.12230620716 0.821290337388313 1.00829509077275 157.122412358733 "C9H16O2" 157.12230620716 0.862603432131068 0.675598363818745 157.122412358791 "C9H16O2" 157.12230620716 0.86260380132568 0.675598733013358 159.080393298643 "C11H10O" 159.08044139346 0.1153252853055 0.302330170713288 161.059565775509 "C10H8O2" 161.05970595196 0.683333647173868 0.870338426347772 161.059841052847 "C10H8O2" 161.05970595196 1.02582996920003 0.838824870444545 161.096053241534 "C11H12O" 161.09609145726 0.050218275521541 0.237223173124809 163.038746167739 "C9H6O3" 163.03897051046 1.1890020473964 1.37600673198062 163.03874778808 "C9H6O3" 163.03897051046 1.17906367918065 1.36606836568244 163.039025195836 "C9H6O3" 163.03897051046 0.522417917451159 0.335412912806903 163.039025865484 "C9H6O3" 163.03897051046 0.526525206383673 0.339520200867794 163.039028106743 "C9H6O3" 163.03897051046 0.540271977316634 0.35326696936021 163.039028106758 "C9H6O3" 163.03897051046 0.540272069360042 0.353267061403619 163.039029044666 "C9H6O3" 163.03897051046 0.546024732017276 0.35901972284058 163.075347751637 "C10H10O2" 163.07535601576 0.136328219506617 0.0506767129792754 163.075348431731 "C10H10O2" 163.07535601576 0.140498648127701 0.0465062852296196 163.075348762482 "C10H10O2" 163.07535601576 0.142526858190597 0.0444780755152955 163.075349063808 "C10H10O2" 163.07535601576 0.14437463005048 0.0426303040039832 163.075627543535 "C10H10O2" 163.07535601576 1.85205006227625 1.66504480893031 163.111683131241 "C11H14O" 163.11174152106 0.17096947104674 0.357974346043198 163.111683432606 "C11H14O" 163.11174152106 0.169121872304544 0.356126747649495 165.054632733924 "C9H8O3" 165.05462057426 0.260675501465258 0.0736705457816718 165.054633050795 "C9H8O3" 165.05462057426 0.262595296566792 0.0755903405388142 165.054917933159 "C9H8O3" 165.05462057426 1.98858404085715 1.80157876196208 165.091062684938 "C10H12O2" 165.09100607956 0.529878790419471 0.342873784286866 165.091063019601 "C10H12O2" 165.09100607956 0.531905933206439 0.344900926729518 165.091063637205 "C10H12O2" 165.09100607956 0.535646925099767 0.348641917934215 165.091063637292 "C10H12O2" 165.09100607956 0.535647452074885 0.348642444909333 165.127220211145 "C11H16O" 165.12739158486 0.850822552299703 1.03782730024812 167.069883439913 "C9H10O3" 167.07027063806 2.13057207465886 2.31757658329553 167.070173905161 "C9H10O3" 167.07027063806 0.391990451548053 0.578995285280784 167.070174588906 "C9H10O3" 167.07027063806 0.387897891420746 0.57490272583395 167.070464677693 "C9H10O3" 167.07027063806 1.34843042200055 1.16142526283152 167.106692449551 "C10H14O2" 167.10665614336 0.404268566397383 0.21726358381031 167.106692449667 "C10H14O2" 167.10665614336 0.404269260669057 0.217264278081984 167.142934262498 "C11H18O" 167.14304164866 0.455475779993021 0.642480601889134 169.049393451754 "C8H8O4" 169.04953519656 0.651476112132036 0.838480897376082 169.04939644615 "C8H8O4" 169.04953519656 0.633762981272238 0.820767769710688 169.085972775605 "C9H12O3" 169.08592070186 0.494977093197876 0.307972093595359 169.085973819499 "C9H12O3" 169.08592070186 0.501150843188232 0.314145842409083 169.122267864849 "C10H16O2" 169.12230620716 0.0397086064979792 0.226713506105426 169.122270213149 "C10H16O2" 169.12230620716 0.0258233865073915 0.212828288635651 169.122270213265 "C10H16O2" 169.12230620716 0.0258227005102543 0.212827602638514 171.080509850501 "C12H10O" 171.08044139346 0.587150354496429 0.400145337620699 171.080510166407 "C12H10O" 171.08044139346 0.588996889819885 0.401991872611893 171.101530018729 "C9H14O3" 171.10157076566 0.0511397953427729 0.238144692791884 171.101531079244 "C9H14O3" 171.10157076566 0.0449416335595019 0.231946532171384 171.137875509749 "C10H18O2" 171.13795627096 0.284902213203831 0.471907066994175 171.137876913025 "C10H18O2" 171.13795627096 0.276702534485926 0.463707389770943 171.137877229445 "C10H18O2" 171.13795627096 0.274853616435988 0.461858472053155 171.137877553161 "C10H18O2" 171.13795627096 0.272962066143162 0.459966922092478 173.080595889975 "C8H12O4" 173.08083532416 1.19636156027543 1.38336624361967 173.080901779109 "C8H12O4" 173.08083532416 0.570958262415132 0.383953248679144 173.095876488337 "C12H12O" 173.09609145726 1.05490041457581 1.24190512437212 173.095877135651 "C12H12O" 173.09609145726 1.0511607917443 1.23816550219739 173.132248282129 "C13H16" 173.13247696256 1.13383605657692 1.32084075149265 173.13224860212 "C13H16" 173.13247696256 1.13198781267242 1.31899250791647 173.1328603 "C13H16" 173.13247696256 2.4011332119483 2.21412785595369 148.083550145682 "C10H10O" 148.08379639346 1.47589018931293 1.66289482030857 148.083550145682 "C10H10O" 148.08379639346 1.47589018931293 1.66289482030857 148.083550145682 "C10H10O" 148.08379639346 1.47589018931293 1.66289482030857 150.099338738694 "C10H12O" 150.09944645726 0.530643181968845 0.717647989662112 152.04228982968 "C8H6O3" 152.04232551046 0.0476717282591848 0.234676626274422 152.04228982968 "C8H6O3" 152.04232551046 0.0476717282591848 0.234676626274422 152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694 152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694 152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694 152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694 152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694 152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694 152.115022338309 "C10H14O" 152.11509652106 0.300670289311685 0.487675140097821 154.057848301939 "C8H8O3" 154.05797557426 0.639127845537439 0.826132633087455 154.057848301939 "C8H8O3" 154.05797557426 0.639127845537439 0.826132633087455 154.094290985006 "C9H12O2" 154.09436107956 0.267875863536499 0.454880720484245 154.130490423154 "C10H16O" 154.13074658486 1.47497204573425 1.66197667682257 154.130490423154 "C10H16O" 154.13074658486 1.47497204573425 1.66197667682257 154.130490423154 "C10H16O" 154.13074658486 1.47497204573425 1.66197667682257 164.042329495914 "C9H6O3" 164.04232551046 0.211300225220136 0.0242952786874248 164.042329495914 "C9H6O3" 164.04232551046 0.211300225220136 0.0242952786874248 164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577 164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577 164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577 164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577 164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577 164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267 164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267 164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267 164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267 164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267 164.115092017902 "C11H14O" 164.11509652106 0.159565913231019 0.0274390236212101 164.115092017902 "C11H14O" 164.11509652106 0.159565913231019 0.0274390236212101 166.05809385444 "C9H8O3" 166.05797557426 0.899287514917901 0.712282439712346 166.05809385444 "C9H8O3" 166.05797557426 0.899287514917901 0.712282439712346 166.05809385444 "C9H8O3" 166.05797557426 0.899287514917901 0.712282439712346 166.094148326901 "C10H12O2" 166.09436107956 1.09390969829299 1.28091440078442 166.094148326901 "C10H12O2" 166.09436107956 1.09390969829299 1.28091440078442 166.094148326901 "C10H12O2" 166.09436107956 1.09390969829299 1.28091440078442 166.094148326901 "C10H12O2" 166.09436107956 1.09390969829299 1.28091440078442 168.073832371366 "C9H10O3" 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