Mercurial > repos > eschen42 > w4mclstrpeakpics
changeset 0:caf0ce49b638 draft
planemo upload for repository https://github.com/HegemanLab/w4mclstrpeakpics_galaxy_wrapper/tree/master commit 7ff527179eab946dd860be6b6a3e2c01b77d7dee
| author | eschen42 |
|---|---|
| date | Sun, 18 Jun 2017 23:25:58 -0400 |
| parents | |
| children | 17356c5fe43e |
| files | LICENSE README test-data/input_dataMatrix.tsv test-data/input_sampleMetadata.tsv test-data/input_variableMetadata.tsv w4mclstrpeakpics.xml w4mclstrpeakpics_0.98.1.tar.gz w4mclstrpeakpics_wrapper.R |
| diffstat | 8 files changed, 1329 insertions(+), 0 deletions(-) [+] |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/LICENSE Sun Jun 18 23:25:58 2017 -0400 @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) 2017 Hegeman Lab + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE.
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README Sun Jun 18 23:25:58 2017 -0400 @@ -0,0 +1,2 @@ +# w4mclstrpeakpics_galaxy_wrapper +Planemo-based galaxy-tool-wrapper to wrap the w4mclstrpeakpics R package
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/input_dataMatrix.tsv Sun Jun 18 23:25:58 2017 -0400 @@ -0,0 +1,439 @@ + pool_RA3_01_211 pool_RA3_01_224 pool_RA3_01_237 pool_RA3_01_250 pool_RA3_01_263 pool_RA3_01_276 pool_RA3_01_289 pool_RA3_01_301 pool_RA3_01_303 pool_RA3_01_310 +M118T229 151737.251080355 198532.775418514 202853.239189335 315974.30584947 0 0 332058.387104673 256944.106907267 140973.935493046 135527.855932342 +M143.875T249 0 412526.569433742 285569.830287109 236342.179019013 431259.353940135 0 317192.069862169 320298.566354543 242481.566316342 247947.832383392 +M145.875T229 408250.603370209 468408.379888979 454438.683290455 513173.587949441 595715.750463455 0 663947.001934605 604712.142600508 369013.604852545 365567.431257037 +M156.875T518 861416.399762545 0 432356.201900483 585535.546437633 566219.852942064 419167.738152617 0 929341.651231975 871390.665554843 0 +M161.875T214 0 0 219224.982843631 0 0 126700.188444678 103625.914985189 0 0 133006.78886257 +M162.875T243 0 3639324.90053003 4539725.0888608 0 0 0 0 5901027.49807922 3323924.60441292 0 +M162.875T227 0 0 0 0 167151.362351332 159211.500905148 203662.175217394 0 0 0 +M164.875T317 0 0 0 0 349766.727973201 458577.162080279 0 0 310818.518012181 495156.051040852 +M164.875T256 0 515496.690841793 392505.896691104 308016.9881069 565124.053897896 0 533687.503426358 441593.377555341 242250.799002206 344952.334929751 +M164.875T338 355082.834258192 338150.14106738 383580.396941563 293676.100276769 362540.239223216 326742.297817635 581452.654101505 0 0 0 +M165.875T317 0 0 380203.046563671 437655.602536246 366329.563394777 0 0 699497.370704886 0 388422.702650742 +M165.875T337 291009.10230169 319914.073881369 384955.169096158 415014.116120881 0 726182.549748529 0 427096.349554574 289020.183498843 316433.769796314 +M166.875T625 0 0 0 0 0 0 0 0 0 59475.144271396 +M172.875T452 1571439.55749315 0 2359423.59598461 0 3022740.1260726 0 0 3043410.80746229 1747372.66979172 0 +M172.875T433 1995044.46626669 0 2085064.58715556 1970188.25718693 0 3159467.41669587 0 0 2138209.20790074 1870543.99185118 +M176.875T293 159992.012744506 0 0 245198.274669038 0 222345.743219559 0 0 0 0 +M180.875T317 1553893.58744958 0 1203494.90366372 1408546.15541225 1188315.13224724 0 1152713.11852657 1460477.99469648 655441.208252434 955346.116648698 +M180.875T338 927408.00695063 0 696725.358216612 631498.341236706 490100.030675057 563086.709370598 861521.78817051 0 0 0 +M180.875T540 0 302053.791896483 0 0 0 207690.530460702 0 182219.384896833 95731.2437380012 0 +M181.875T317 0 0 0 0 0 0 0 0 53568.2036896706 0 +M182.875T540 0 563666.651554962 0 0 0 628663.811474507 0 0 0 368010.569255569 +M184.875T338 140502.016573555 343332.737821693 0 0 0 368106.468062947 276687.110709099 0 175950.413074287 251254.706236021 +M187.875T229 0 897477.808103993 569373.558088218 566012.705175131 549203.223094464 543969.46810179 613643.38045751 674676.043598795 434728.404463861 575684.942501332 +M190.875T254 0 644395.779076172 0 0 241781.462804965 182366.305769498 239664.281346661 344995.079044736 0 0 +M192.875T540 0 0 0 123579.891148926 0 0 0 0 0 81280.0218256151 +M198.875T338 0 463930.954582534 474140.391114813 0 0 0 706660.088713099 584748.46969465 0 0 +M206.875T228 0 0 0 73896.6432289919 71811.0572555899 0 0 0 0 0 +M207.875T219 806454.565491238 0 720692.386704735 618004.194941474 683134.501398149 0 0 1381111.46110964 830060.082616905 0 +M208.875T337 0 0 0 169242.451996968 0 113176.371158856 128558.61024262 0 0 0 +M210.875T540 411740.182845679 0 543164.994601946 550183.848636661 0 0 961279.119768569 0 688213.47705746 0 +M220.875T389 0 0 1011435.16556749 801846.982138098 719535.537322437 780364.129550808 727278.000425208 879593.184913322 644468.151444592 818035.767628985 +M222.875T302 2958390.65167607 3451844.45279687 3309914.68222835 3176374.5740577 3106755.53017391 3127068.23860977 3379634.27371611 3531578.24125485 2780943.87991554 3177885.53153934 +M222.875T251 312550.792720115 440680.972423877 303416.554877985 354397.199917633 332558.136591138 362432.110088349 357082.965424384 612088.363845188 372636.566985621 0 +M222.875T584 1096525.06298288 0 0 2326697.29464233 0 984651.51772121 1000451.33234624 1033656.24413228 575473.932673822 718476.243423296 +M224T687 2404856.91379791 2967454.95127307 2665085.9856544 2675585.13884544 2441506.97466759 2582575.78619583 3008869.44301203 3417329.8873032 1878500.58231664 2477556.63878248 +M223.875T302 183417.300769431 0 580806.935877099 0 0 0 499333.095133706 0 378195.489697749 0 +M224.875T266 0 213451.059164171 141153.649399864 155808.816552448 215063.96761793 0 0 0 0 0 +M226.875T338 0 1551278.40409762 1035017.63067659 0 1277318.58317864 1465130.20197311 0 0 1034733.44291907 1329346.67459377 +M226.875T439 0 357830.842470824 0 0 0 0 0 0 0 179344.832569271 +M226.875T317 0 0 0 0 276965.39424672 0 0 0 383028.537155835 0 +M233T530 0 3435809.22107078 2408512.39488893 2402846.32113961 1936446.29125224 2524775.44341151 2386608.10126666 2574112.91338517 1807148.59684479 2440365.32418728 +M237T589 396675.307928834 586613.921110654 574036.249963954 682612.314936122 0 624134.25254896 685530.363421242 817819.96571672 537529.057484841 0 +M237T507 0 0 660922.106903517 0 0 261511.011756753 345224.666887617 0 281287.118632737 0 +M243T907 0 0 249357.42343328 205250.447325166 0 0 0 0 0 0 +M246T512 375094.034437373 791416.074701812 1036763.38630085 0 0 0 1172124.36680789 733753.279579676 463665.427009383 400276.247686386 +M246T490 0 0 0 0 0 0 0 80260.0136231717 0 0 +M247T433 0 0 25368375.4440412 20605683.8054998 18550884.036639 18416763.4807853 23522431.0850301 24670328.7717228 0 31977034.3725467 +M247T452 0 55675940.4692226 0 29536067.1085755 25606820.5350807 21689405.5623476 25817467.6743373 34376632.5615468 25062531.5390125 0 +M247.125T1032 0 931667.775047627 840717.726142007 699513.37759111 705451.413821007 875606.423209455 569645.910258003 1136876.17338045 0 1113028.46127311 +M248T433 0 0 0 0 0 2233700.06754682 0 3075162.1836427 0 0 +M249T518 172294.416123047 233348.737958527 0 0 253142.854235576 274373.002959706 0 0 0 0 +M251T497 832592.976772223 928649.522057205 837831.959415574 887855.95597782 894509.929735787 782755.452066706 939178.792448064 1022522.68852866 641556.587860061 910858.954817823 +M258.0991T1014 309939.714956526 0 467312.54148754 0 261878.518477664 297201.746358876 325558.752006607 0 0 0 +M258.9785T290 835295.383918282 0 0 810963.888340161 458758.869977678 432950.117455628 555131.899747554 930760.638508143 0 0 +M258.9719T299 821691.862911502 1001555.96958587 1479269.26932055 0 1109448.51070275 1207691.0501697 1148055.52684251 1161076.88693086 0 1361091.8286498 +M261T332 1268885.51668053 1450899.28586933 1331826.99509627 1340037.36109004 1280164.93914487 1386577.78751896 1347142.78601413 1706202.71063102 964607.991694477 1350907.81190872 +M260.9747T281 394010.758594129 761666.564356827 0 0 666437.092535793 525429.125972509 578280.89885499 0 0 0 +M261.0824T907 561462.536029789 771934.086994734 759616.269123067 0 933404.988015874 551841.961003759 814869.090278805 946140.175842835 676142.187120678 0 +M261.0818T733 562257.059165681 826807.521187615 0 765342.55985431 628531.44841181 555644.926942228 536334.381041616 690275.995016368 482104.935954742 588601.882566815 +M262.069T907 0 0 0 0 0 0 74651.1250389332 0 0 0 +M263T324 3877476.65850788 4555546.60519354 4452824.65146001 4065814.84887556 4007969.24400949 4218138.21805579 4575610.93332902 5203290.0919094 2751205.9151152 4410692.37929084 +M263T318 9395272.50460556 11570107.5331078 10349511.5891084 9775456.04754878 10449657.8443723 9931530.13013709 11131446.776221 12146699.6666179 7460084.69462352 10713828.5843111 +M263.125T966 3802257.86093965 4081121.90617496 3754761.85254688 4127864.5302783 3764843.07655564 3698254.01419262 4326462.45038426 4680208.34649288 2768279.98730625 4069694.53674784 +M263.0985T907 351939.13940848 519431.622043132 457322.496906594 576814.851036329 0 687685.456709341 568620.195523229 580241.573898942 0 547878.445461162 +M263.1146T751 164198.807087608 0 452747.935660701 0 0 235757.993369001 330374.698779024 0 0 0 +M264T324 620510.38141997 0 855791.351451143 889991.462597885 0 0 933666.323554206 645465.787327931 317742.608862807 414266.40590911 +M263.9896T318 1561379.33929165 1838122.5745375 1908197.99901176 1580292.38728792 1789091.96105531 1504672.21499303 2006700.7500483 2040810.79312598 1226244.32190792 1744214.69584044 +M264.1101T966 624076.2876893 782443.013121443 819415.973594307 1129873.82519579 0 890131.702864704 1030939.01696334 857060.324057432 520950.54777287 650252.233661007 +M265.125T1032 1918864.71732344 1967012.73739419 2066502.95893291 1908504.81575019 1998896.15615974 1849231.60379883 2063299.81446327 2396606.38161399 1382821.33491091 2055978.46401444 +M266T228 0 304980.050973808 0 0 0 136392.415153547 93638.6557365943 186156.639916318 0 0 +M266.125T1032 347795.059849973 415695.280660754 357997.848440366 358518.475571903 381194.687759646 357282.000916007 383215.951517696 540269.219737727 248392.778854496 334457.721364726 +M270.0917T690 329465.679732048 0 0 0 366610.301540878 212029.056566374 308629.563962316 294458.930584652 166666.671930867 259684.003815603 +M270.9172T296 9025778.70854184 10226863.3053293 9281633.12221129 9538773.57226848 9474631.34692762 9031128.28815473 10365773.7431067 10740686.7184686 7294519.04226648 9934944.48501714 +M270.8818T399 45951337.8485974 49098241.4857199 50577418.8149018 46081464.190488 46122950.507727 48693716.7308346 49499931.1630005 57006627.5831989 36758044.1712545 48382259.686161 +M270.9182T315 3008446.65026252 3412949.25344847 3591406.79297467 3201564.76417492 3153738.61661339 3009236.58426829 3677010.82023279 3834456.593253 2501894.67034054 3237904.39424538 +M271.9012T399 8643147.90163263 9744770.33943494 9393182.56658355 8698897.32201402 8853768.97261506 9604596.9719366 9263540.49282506 10251279.1470685 7479155.63493891 9409006.56320347 +M271.9253T296 1609119.82387861 1993005.4026279 1930372.96548134 1726320.24974285 1710936.48794409 1774370.95455804 1901054.67575371 2264020.35450004 1511894.36422596 1594584.8171338 +M271.9299T315 498075.387137139 571583.656920471 271491.118886766 567571.722484452 479354.330344141 521116.545985823 573410.43655702 0 516182.545103134 846662.609968791 +M272.9259T399 0 0 2076862.95664619 0 1902106.45064412 0 1398962.11101087 972075.111765196 684059.467573936 898025.859635523 +M273.0727T503 344836.892175139 332187.280071147 353279.147523884 386840.398476188 451768.830701148 0 659202.453143906 0 403878.541159151 453176.888493394 +M273.125T994 0 447676.000801195 304198.392284396 251851.608974106 279978.057211483 315117.910073491 362865.314014384 0 320591.838337822 444100.250814104 +M274.125T729 1233994.18919653 1350068.32966175 1311293.61564877 1246000.55013105 1337537.57393838 1154328.01395357 1444017.94528565 1565059.47571128 927920.123602133 1305250.8014162 +M275.1144T678 1523263.61733711 1379215.97696198 1521852.41161856 1400508.90676698 1492464.89325962 1513909.36376035 1519400.34382778 1912224.20092586 843475.67936912 1639676.87747664 +M275.1112T687 656794.804956387 814697.176529499 0 782024.736548632 835151.328544959 539782.913822202 624314.462767314 1037161.02048544 0 949042.86199009 +M275.1196T490 734392.05061218 931078.862491231 748422.478622983 714322.090532943 645449.038663813 1124007.91869895 689287.180499023 824711.683876391 545939.47558923 1004863.33317085 +M275.1164T485 433523.058333634 0 517227.283392164 611135.056950855 0 0 1159999.46185367 0 0 525073.578815804 +M275.1139T716 418745.117161131 478905.56044145 535815.657095619 690641.015184584 0 648754.401222695 702459.538808431 665784.4502403 0 562013.086618762 +M275.1094T402 0 973598.585014917 0 0 725620.921873933 0 609727.004787693 0 280287.064101194 437125.388827557 +M275.0786T907 0 0 0 607841.871954788 0 0 299717.038236469 299566.2748433 213203.101586608 0 +M275.1031T475 116992.806048121 201553.829801744 0 0 0 0 0 589665.544929095 0 0 +M275.1069T467 0 354674.624176791 0 0 0 0 0 206938.146531908 0 121037.60345021 +M276.125T678 892614.323824846 0 0 1148289.71249403 555897.823028506 498166.440996025 698016.93647332 1022083.69901094 497959.608109522 0 +M276.125T687 444448.160515596 448902.999953611 478230.56226721 433310.240045998 417397.138307963 417264.708840421 611669.428647779 1047913.84734748 0 0 +M276.125T787 485941.662781976 834125.885488514 905250.400569368 0 773211.222294465 772508.720560221 780278.841109404 880144.784003733 0 828524.251069975 +M276.125T766 408324.256238002 714365.517015068 1068586.61226707 0 0 974634.555813545 716301.165346374 671107.497868967 342831.594151876 509938.341971111 +M277.074T528 527242.597135266 562350.650595148 600978.331164313 548286.889454763 485180.423947412 627151.269518777 536967.062805655 644473.517703491 378607.78709325 615459.283738807 +M277.125T678 5779936.23358949 6238533.24156498 6348457.79555047 5816642.32968842 5905860.58696779 5923542.49490678 6551081.46649556 7070099.75278235 4650789.57700919 6083897.69969125 +M277.125T687 2582144.63603344 3382138.35438902 3741531.65750288 4032081.16244329 0 4285424.7117135 4071062.23505868 3669675.24234455 2167545.66197846 2742413.19211562 +M277.125T759 2643920.01620765 2936778.22378321 2979973.81464366 2570391.52118589 2748388.32052926 2826973.72587296 3044676.66755401 3230747.57967886 2058708.76439587 2900046.43052238 +M277.125T781 3293855.85332211 3578300.46882668 3409665.19255927 3461166.93329173 3303558.67776615 3387822.39546397 3614031.1048614 4019948.95089975 2433303.58017504 3647794.40339632 +M277.125T771 5038373.10297962 5943500.7420361 5134383.55521859 5273184.96976866 5251583.50484801 5379073.89103902 5813807.72709391 6196462.58943361 3894550.12879195 5656968.91627395 +M277.125T765 0 2878520.03228978 2027728.75750906 1827668.99292711 1814733.36500113 1888053.06426171 2106622.87591461 2181500.71738772 1426040.31449069 1986251.69833661 +M277.125T733 0 0 824075.984089358 633144.529334681 629973.902846531 556809.004113845 766955.147717741 0 773566.501356866 959151.227026754 +M278.125T678 1046574.18912364 1221687.80572074 1104250.71788 1117348.71923707 1038822.12866949 1079434.85468499 1270121.73519629 1701523.86787713 1265977.43517122 0 +M278.125T687 404011.597519638 574707.500882254 579904.271668748 573817.587680264 0 1198787.51250326 0 1010909.09537097 0 559636.305013982 +M278.125T771 1157878.75485776 0 822263.211519868 756671.166233038 649678.131625876 857077.329368437 0 2244058.52088638 0 0 +M278.1144T759 426006.391646425 647334.536702849 457152.077529116 436544.51076922 370476.81966475 724548.506231773 620060.703089167 0 0 0 +M278.118T781 570413.25954917 588577.478072881 670501.174089277 536711.070385224 511983.429773427 655602.326258793 688674.256963678 1244525.35625113 0 0 +M278.1591T849 491847.232393697 654378.521942074 578871.607114403 523615.226713895 530950.95650922 585989.18534384 602086.930572364 645846.002098506 403371.187871944 589119.251927158 +M278.125T765 0 350911.970086258 0 232853.248835503 263740.503591776 0 0 0 0 0 +M279T282 1048232.48785311 0 0 1110805.6731038 467534.853324108 604717.026714594 558125.238206998 935165.145176793 726592.666102845 0 +M279.125T907 7371990.28247182 8170655.27916347 7238147.62262572 8210958.36722878 7457483.66259543 6921406.9566776 8742963.32269024 9242820.72306963 5555038.29229192 7758453.20353022 +M279.125T733 8580418.31008206 8782242.25747389 8896447.05260267 8883835.10536256 8337332.32038779 8531337.49314439 9539584.48142653 10445664.2870678 6336743.11274646 8973336.53598684 +M279.125T746 0 497803.089960791 434011.566972542 376364.154323849 0 0 0 1577425.53635959 0 0 +M279.1173T619 0 0 0 142352.512718128 0 0 0 0 0 0 +M280.125T907 814051.593616524 1362327.67054058 1320724.87976114 0 3382424.7517639 0 0 1695160.00958719 871476.052373947 941077.422089695 +M280.125T733 1777557.40175515 1860554.99894322 1947797.24221731 1793492.05442277 1817174.67494553 1754640.24180196 1979891.66116604 2302289.71576395 1352060.21116974 1809191.63232424 +M280.1743T877 0 0 0 0 168797.751923556 0 0 225170.755811399 0 0 +M281.125T966 1087726.90139832 1116007.64857624 1122280.71312884 1115435.58908095 1057566.96720425 1023127.01532364 1493216.99659038 1442144.47527295 0 1604564.98841472 +M281.125T751 450099.165028877 585845.388250628 792040.720201812 0 670107.739913485 582746.135290415 626958.475959327 587259.199068485 391970.081877517 486172.378451242 +M281.1154T907 0 0 0 0 0 0 0 104448.745438479 0 0 +M282.1752T966 0 0 241194.491608901 0 0 0 0 0 0 0 +M282.125T725 80844.5331688692 0 0 0 146575.117306941 0 0 0 0 0 +M283.1513T1032 721026.979724014 837249.29243081 746241.022544365 724641.525972898 746437.11351806 1126234.05906677 0 1437041.46874217 0 1077707.21690543 +M284.9941T526 0 1578487.25045824 1441708.30635494 1458756.41416915 0 1574804.75420899 1323464.28257814 1353564.36674834 803195.257323119 976939.605105339 +M285T337 0 0 0 0 0 0 152919.908566729 0 0 0 +M285T317 0 0 0 0 0 0 130249.553266772 0 0 0 +M285.2266T1030 0 0 0 0 0 0 0 310390.06166513 0 0 +M286.125T774 6009016.87886156 7258605.54599331 6611684.28976271 6522845.37451877 6106629.29278196 6563697.33819461 7193480.8260336 8278936.05203493 4276973.58849611 6667261.68846977 +M286.961T355 42128340.1628287 45280019.5791733 44555595.6632083 43244308.9857921 42690686.9536229 42618451.064704 47267315.9026219 50016080.7078961 34043342.7406447 44798838.6162767 +M286.9892T280 8887509.16839917 9670846.056384 9202947.50048697 9250765.20305105 9112206.93825031 8890135.34712525 9918033.24142637 10322690.8122102 7193632.53136339 9682082.09093934 +M286.9842T294 2481407.80273979 2672706.61234923 2593349.50221019 2754634.46847483 2375075.23666136 2626353.73701308 2600653.32966171 2995239.82109076 2057579.20321939 2672788.23241426 +M287.125T774 1315078.07385431 1669782.54690133 1463952.4765932 1392634.11735891 1452642.89231571 1407792.71690589 1609217.59350681 1755824.43662815 1054935.74295493 1475432.13568706 +M287.1927T1032 0 241164.82429235 173160.935756363 174815.095741218 295943.673587756 0 0 451527.223375111 305645.06891796 0 +M287.9435T355 7640217.53252269 7861192.51224354 8317892.69781048 7434249.9105519 7367663.72444886 8313564.28093973 8320020.55501734 8735400.96466454 6082265.69666331 8180775.976637 +M287.9537T280 2213801.03345203 0 1958270.27234545 1488903.59658085 1373233.29800244 1436963.76721253 1437363.40572811 1600124.15568905 1206760.64566556 1543234.49007108 +M287.9478T294 0 0 294650.682151705 0 0 0 0 0 0 147820.445554583 +M288.9463T355 701801.087593514 943717.796971143 1415981.91131809 0 0 4037462.34722755 0 1511199.33174709 0 984300.795895582 +M289.0124T594 301950.932969533 308193.952679782 334795.501517206 304562.301086056 298606.787931284 279636.828620732 360885.409983995 519100.762658036 314076.761308359 0 +M289.1105T550 0 720148.48715838 538404.360099267 447699.029789062 488237.939173053 506484.181153144 544229.063196016 729201.43971794 0 694437.82713423 +M289.1126T573 325756.583102354 306791.995410076 320272.163207683 298898.612136037 347467.593940789 408208.21237567 0 517720.364657562 285644.17316528 304640.646635704 +M291.0721T518 0 1595580.61104353 0 0 0 575843.111549856 523975.500218789 498255.694875154 225794.73967244 343680.890346731 +M291.125T503 1959370.63203733 2184486.85715099 2271316.93461007 1921279.77887413 2168847.07215769 1944567.27269367 2277506.04602878 2518085.93869625 1484762.29320176 2158831.22261202 +M292.125T503 381919.946499978 437504.092138119 461612.106858465 385668.803868122 377651.593347816 426766.576241878 479080.672997507 483359.475643787 282077.151971865 431002.448723529 +M293T256 0 0 365750.083944581 0 0 0 290062.54042521 0 174782.039849008 0 +M295.1382T759 771817.738931947 963061.119492089 856300.16290748 782700.886865956 847356.58741128 850059.371598821 912848.698437682 1067816.74392407 586649.095637244 849974.318009193 +M295.1414T781 1336969.88488002 1523205.41637872 1400144.46031572 1401072.81976716 1300109.31091989 1497953.90743738 1484328.1328901 1711030.61379393 993908.686019072 1460080.20796096 +M295.1404T765 732486.184843534 933434.948598202 793828.966594408 774144.368272314 731852.97176579 904198.384545195 1072692.71255994 0 817684.383153345 1335919.91826462 +M295.1271T771 1635131.60188505 1840170.93236925 1759187.08834255 1688025.25588242 1684622.60110535 1764605.1024984 1723805.66553744 2202656.38887757 1177649.4526718 1788991.7870471 +M295.1567T431 0 0 0 0 0 0 0 241733.925574257 0 0 +M296.1515T781 0 346732.169591878 0 233172.041014181 0 290227.991494691 0 429262.992825436 0 0 +M296.1452T771 157581.117374704 367774.339110456 0 0 758718.621189742 0 0 483001.938789734 310051.113047191 0 +M297.1638T421 0 0 0 131094.303567196 108241.93267287 111622.404923683 0 300522.588166822 0 0 +M298.2063T548 160083.109332144 0 217602.370460188 235877.946093906 0 0 259578.727227101 213146.326913876 155100.75479458 0 +M300.25T877 0 313757.098829322 173787.198435181 147930.034009665 152257.173994406 182766.3306898 225989.639905541 367628.122715304 0 0 +M301T412 6611493.96136435 7527968.69426011 6922759.46747614 7167266.27776576 6666139.38032394 6985754.7877123 7312312.71685726 8281234.41991572 5092496.94694331 7359007.67207152 +M301T301 640786.404635363 813839.558638981 0 807485.919168548 685178.051694671 731008.186313099 0 0 2009143.74130323 0 +M301.0121T266 452716.679017159 0 0 408176.027204726 301487.210662163 246379.751295208 0 351519.160877257 319104.831346674 233472.807029308 +M301.0065T279 576999.441619064 0 704863.63225144 667658.804039462 0 598117.359472799 885215.679612103 0 0 0 +M301.1395T907 0 0 0 0 190430.095988025 0 0 0 261160.839879937 0 +M301.1359T733 0 0 0 0 141440.512870961 0 0 0 196544.808717327 0 +M302T412 1157057.2899761 1427786.68963448 1288645.0643476 1267932.54077351 1180560.54561134 1353706.71734608 1314725.92120182 1531756.0475421 906085.904701149 1339990.67152202 +M303T279 5513495.71676037 6042289.04903888 5790398.68445737 5747121.22311994 5593770.87688789 5808668.19492847 5753506.80980662 6569817.70809956 4820071.11911304 5816771.89258718 +M303T265 4380126.1420701 4942063.65447683 4631569.24218437 4464940.78875732 4588010.91254417 4663446.38132958 4704664.57426263 5417852.79205208 3544461.03444877 4778916.91939561 +M303T299 1205957.51459092 1398806.78962315 1377807.9774214 1323078.35933182 1175721.97208209 1299845.76029805 1437786.62193253 1657236.00726766 982599.314791695 1218030.52409997 +M303T358 1684647.92894657 2148226.78786426 2049140.02749919 1845227.05420319 1909356.34976614 1776667.78144986 2020655.58595328 2322644.50388419 1541857.72256394 1844343.19601563 +M303T271 1775292.55404014 2225873.17098037 1893046.21631723 1882516.24581805 2010326.69692957 1693074.9085208 2530775.99380673 2956191.52022955 0 2535375.59436037 +M303.9855T279 868707.026112063 1183432.99542044 778790.115906608 1084946.00918088 910502.01128545 950176.024248617 984949.254526561 1100450.38464756 852693.615538029 940997.53281975 +M304T265 0 1169565.28558157 863835.182153148 0 1057636.33729412 674082.893952681 473172.353390518 724437.749370811 719998.644324823 533025.551211375 +M303.9675T358 0 0 331833.812021659 0 245393.733519453 251308.359230145 0 0 0 502083.062203037 +M303.9778T299 0 0 0 0 0 0 160639.187322063 0 0 81559.9333515999 +M305.0812T443 2191032.19242823 2345553.22915264 2337915.41688642 2369373.68003594 2100257.04525121 2248763.86449384 2557450.02177722 2575494.7766825 1695128.30155229 2393770.53116539 +M305.0749T458 644101.400831183 802779.233820818 736530.892256722 650233.223009161 725773.941184431 660335.787077984 801615.597796092 1158113.22556378 740651.860917467 0 +M306.25T701 249817.302023599 316352.136234378 0 355554.224254967 238715.794196506 230280.434720851 259564.093165438 329605.64781231 0 375449.653480048 +M307.125T549 0 0 0 0 59895.3159594588 0 0 0 0 0 +M308.1937T349 183141.450462777 351250.108857166 0 0 264395.237058659 227934.006909356 313139.397197751 0 336259.847669613 0 +M309.1475T503 0 89613.0782087528 0 0 0 0 0 0 0 0 +M309.2582T1062 352695.861483029 337909.480160179 338917.066936347 343280.679393629 376634.428615392 287177.763157884 364905.198566125 627913.00555699 327143.469157364 0 +M310.1069T206 895004.089632954 1166607.36954149 924387.21688757 990107.83795419 975226.41354345 927090.425344875 1281910.58884114 1367232.47050975 0 1428923.61410639 +M311.1585T453 0 0 0 0 109823.265628853 0 0 0 0 0 +M311.1044T334 0 0 0 0 0 0 0 0 0 48986.6802401763 +M315.0371T545 3145662.08035134 3750448.02132476 3366086.51343067 3346150.5534093 3267102.21445131 3394037.12513034 3626660.38879781 4136393.73146997 2380347.21347424 3491713.4447123 +M315.0515T480 699030.497723506 710757.855106094 726188.932881784 688458.691578991 745606.563938574 662827.626436569 712692.644396582 819704.307411463 541537.954063574 757031.839377458 +M315.057T565 0 412371.909063448 0 253914.119473623 266475.501763285 0 251432.575296315 321487.011985957 0 194467.971932769 +M316.25T548 3018307.65283994 3238043.05933189 3344243.74562674 2954882.45900118 3223398.92860425 3037158.88769688 3298957.31512848 3761198.02837879 2391210.64487734 3213835.40736964 +M317.0076T375 1347616.51226829 1627229.42121143 1403292.22810177 1419014.57057559 1438876.20516539 1463424.67452772 1516048.89604207 1700327.38070913 1067448.56141416 1531429.33724785 +M317.0651T256 261041.2101485 353446.579866501 490080.526177707 0 395196.917373287 399245.16196771 431001.382991957 0 289373.521818323 477260.77019883 +M317.0263T420 135242.114508115 194690.853928008 218599.408345038 0 328947.501408692 0 437810.09344501 0 0 298768.72599713 +M317.0695T249 0 173603.686378905 159127.421222179 179905.128538715 0 0 0 0 546442.790917388 0 +M317.0223T296 156677.348746351 176792.688301725 0 413061.930501413 0 0 0 0 0 0 +M317.0225T290 179119.457317135 277133.07574905 266259.841029976 345438.54263542 0 0 0 596079.557961157 0 219684.39157007 +M317.1959T781 250600.922897745 293158.512131094 377689.078623669 381966.165908506 0 415632.010847634 429461.637664549 425884.838638874 0 337558.674822854 +M317.25T548 0 1060347.99987064 766768.978565561 583015.217892764 648627.157799419 663725.313749662 795573.151046149 714021.866237183 496977.162853519 716871.407580138 +M317.1893T771 456666.005267494 509607.481962327 485904.317643873 618468.971681115 604076.057059805 0 736750.465072894 697297.031890909 371388.236641975 408274.353585618 +M317.1844T759 131898.069343595 204168.493085173 209363.707531626 0 471818.65372708 0 0 684952.641184979 0 0 +M318.0192T375 158708.043281841 179046.738370151 183408.785591117 250109.971906216 0 335041.359307184 0 616511.031125549 0 0 +M318.2956T578 499635.353580278 524309.979450627 541850.114011423 459341.448346284 521486.643728508 518234.866801451 564660.313292205 583478.124532149 344912.753625972 567535.24475618 +M319.205T733 371909.8018535 442194.445770642 447324.676514174 402456.254098827 396541.270683084 382113.266671831 446345.048678151 514768.694659077 322103.23322677 384905.846654458 +M322.125T234 1004871.64590446 1096216.29290192 1071948.74359366 1057953.92730743 1010027.63264246 1019459.31865562 1141599.01568545 1285348.46103278 733268.95946408 1081395.05316927 +M323.111T234 88847.9878109455 0 235510.863637546 0 0 0 0 350076.767155227 0 0 +M323.125T334 0 0 0 244316.688614481 0 137458.3026637 155406.6788767 186806.266037499 0 0 +M324.3023T835 511106.925858189 674333.242293198 635724.020911765 573157.203329641 535181.573661741 590761.539268893 668096.847631211 707634.244897368 438712.791128491 576684.621431945 +M325.0932T240 0 0 227240.42166043 117288.160844013 152458.383036 0 0 0 0 0 +M325.2827T1014 0 268084.528009588 219594.63586803 0 0 441155.083012767 0 244565.97225784 0 148815.209835979 +M326.3165T908 186533.470600504 188170.572841528 233288.908039275 273895.951425846 0 290413.191019977 323680.785717328 0 412431.27356353 0 +M328.125T206 610144.341014602 725524.984136037 694747.721571646 629718.959252287 630994.635277447 664578.517455773 754921.154642492 819040.576311474 426140.657718283 679039.974978502 +M329.125T627 2500122.44773024 2496302.4406632 2450591.47871658 2475580.56673451 2508934.84795506 2423387.29980831 2711343.58101144 3024514.65514553 1694708.68666535 2652366.70950657 +M330.1108T627 529385.725106171 548017.843449785 502615.298574587 555532.044675925 499229.260027174 563105.522303641 515138.705334857 712411.980638681 392411.5548844 513057.865162806 +M331.1047T438 5621134.27441507 6272827.78782274 6246315.55176536 5993990.24987796 5832216.01393438 5594167.6237055 6566649.56373871 7326440.73743672 4374044.31974941 5976847.86538806 +M331.1502T277 0 504357.745289052 0 0 666802.422195271 0 0 411463.329601602 257683.569630403 0 +M331.1114T410 0 646908.663906947 0 0 325073.563151128 370613.634150266 0 0 279341.337323607 374979.656792296 +M331.19T333 0 219111.891475234 140108.142285127 216359.145648785 237701.695605993 0 0 0 0 0 +M331.1684T293 0 0 0 0 0 0 0 121201.057401411 0 100631.621440069 +M331.2077T503 0 0 0 60529.853047093 0 0 0 0 0 0 +M332.0719T438 1156963.32241053 1225055.60490483 1290548.91520091 1144233.64651695 1262618.91036573 1067579.13189556 1343911.83993634 1491028.22054693 861522.958991666 1211317.57211971 +M332.0873T425 516062.093562933 0 500020.948633434 400700.062313994 479526.650968711 0 511934.668735114 459275.052190932 295949.853328786 297713.944069466 +M333.0561T361 0 0 91843.734200237 0 0 0 0 0 0 0 +M334.3349T1013 261833.05325145 269207.627531745 289324.286021934 234815.573169075 228145.502354322 316356.59395904 338761.175115243 0 560004.438981365 0 +M337.1249T292 529795.281461547 897355.724326831 750850.945683639 0 968342.148433085 731641.984514701 626081.991969452 717901.621322892 490932.55733972 684487.974763431 +M337.0936T243 130932.912112781 0 286812.239061651 0 0 397228.556266098 0 0 0 261095.856793093 +M337.2699T907 0 929668.568393684 744109.722275577 591699.741992506 688846.355491219 689986.319210672 724855.094001539 801286.177356279 473051.71607351 725955.371564521 +M337.176T966 0 0 477462.76611517 351958.238190116 422594.266215939 0 673332.339928939 0 0 699400.655083899 +M338.2569T907 107804.945555868 121100.386582348 150000.953312743 0 312877.566367755 0 0 477707.515795361 0 0 +M338.2946T549 0 54688.9594380194 69556.0392687994 59690.3453263284 0 115984.1865018 0 0 0 0 +M339.0682T213 0 198711.104371557 155641.795594836 148147.302584306 205441.546309688 0 343338.310115121 0 0 311910.390315 +M339.1875T966 0 0 0 0 320484.654356601 0 0 232705.108398312 170594.142440186 0 +M339.3181T979 0 168429.589104584 0 0 0 0 0 218787.212092789 0 0 +M341.125T334 393325.636451779 0 0 368675.909515409 204810.29570162 181738.075079007 246103.456620333 0 456162.345903044 0 +M344.0994T584 0 436577.18408177 314924.789524242 384526.048139172 372840.511394004 0 456371.220249488 425483.059691157 263629.903157946 256021.305106794 +M345.125T584 5705741.97453376 6710508.60422307 5979627.8136226 6035740.36766683 5809759.05733051 6231735.64619281 6412995.25304973 7454830.40287124 4267680.80731245 6287416.21565709 +M345.125T496 1148276.60972267 1434266.43496022 1224326.98871068 1236824.18742882 1240354.778548 1200028.0032127 1439453.64706926 1449709.39681317 883154.067823349 1325317.30512282 +M345.125T512 3477340.97215019 4244314.64200313 3699225.14355262 3596191.8970623 3810030.32049581 3652939.59220069 4121966.04885412 4512936.02796201 2585634.7357188 3962979.44796256 +M345.1407T622 295709.8049523 428524.926798047 406507.937748401 650258.774457691 0 0 683930.996990427 486346.152635436 333161.952414448 273184.257620004 +M345.1589T634 217205.282868653 367156.99641006 0 533380.010496376 0 316558.080783461 309080.040663462 411755.815271449 254548.036021476 0 +M346.0458T452 0 0 153889.942632961 0 0 0 0 0 186269.916513413 0 +M346.104T584 1144943.63720678 1357525.32231314 1204626.91321757 1254071.15034389 1142815.06688952 1281856.58155119 1214475.60324613 1531669.22335373 931167.577710669 1223268.53992194 +M346.1055T497 239318.385367657 271208.46669315 225896.494492247 242064.416410432 248601.69308333 249624.552083884 315483.337690903 0 293233.05252119 399663.77559173 +M346.1051T512 703030.896612376 902373.594756354 776586.870711586 753459.832938045 769388.64842175 753793.382707899 879806.900964198 932796.072796691 530298.850865721 816550.038241247 +M347.0796T381 9929163.77113178 11030181.4890585 10507111.8512784 10306115.9517717 10191017.464923 10220714.5820608 11281838.4862411 12101942.830439 7716190.81673333 10875443.7807095 +M347.0881T584 156072.811294413 187548.431110584 186098.650816668 202073.375797336 0 318534.012738015 308463.983410015 0 0 354817.473045947 +M348.056T381 2090415.92147165 2161655.5708498 2208319.99129281 2140891.20149341 2040428.94506192 2176785.00720544 2142608.32271499 2646433.4523959 1676726.57143155 2105654.25328429 +M349.0782T381 380040.149715505 345094.456077785 482105.665894727 354310.186651647 575142.135269695 0 609472.832176438 516324.607302194 261150.794497114 357176.287079388 +M351.1463T518 0 0 0 145067.548753394 129554.058388114 0 191471.696515346 0 0 215907.373718817 +M351.2324T402 0 0 222919.309410938 0 337717.496181107 0 0 0 536330.992214371 0 +M353.2921T844 309339.48014017 343084.494179996 361612.294453645 296472.031841967 330633.094841474 311299.061056632 374791.439583752 401843.938980322 264810.927108507 301868.691797545 +M353.25T431 0 570604.179190231 574687.894214657 481516.896735358 0 0 0 0 0 652710.365667202 +M355.125T243 8880863.14293105 9426085.64869648 9486816.73355818 8819984.73541397 9139712.33224084 9102330.13047126 9607265.69118243 10524001.5367525 7133189.08866479 9523471.65961976 +M355.0908T227 0 406127.17958301 361240.364622017 351688.854134238 0 383093.530570569 361662.320122061 311136.17885479 176446.656232088 267506.106758889 +M355.2808T907 450266.609055146 482817.002792982 468427.264089765 429424.06385055 479721.972573659 413598.512523412 601247.374276445 498072.742952047 324428.772523683 491955.307682075 +M356.0825T243 1778136.57100052 1816673.93054879 1810863.64963679 1642825.21010945 1940308.30140174 1696977.37081932 1890850.2907926 1964365.74758922 1488914.06636076 1869203.16971355 +M356.2588T907 0 0 139071.440162152 180903.929599079 0 0 176858.442697761 162337.503512648 98008.2106093237 0 +M357.0891T243 285534.271851266 309205.777160157 337090.315073622 355980.995924829 385039.768590072 0 489006.905787728 507611.900440204 447930.756355362 0 +M357.135T379 0 207901.906927921 214097.855592466 193861.701145618 0 370737.911283665 0 318649.475724028 0 193377.223891642 +M357.3415T979 0 0 0 0 0 0 0 76385.5486067859 0 0 +M359.125T667 6224992.85573656 6483472.19559522 5941002.71315308 6107108.52292696 6435905.39105055 6223731.70863785 6590530.92259324 7486548.41292753 4263102.19347167 6815079.57862277 +M359.125T576 2168847.85627039 2679165.26702197 2274874.86935435 2241882.37310451 2308038.17557494 2346051.92252996 2650963.18065161 2754262.67997243 1665838.58324636 2427197.17019046 +M360.0567T452 0 0 509301.99862895 0 0 246386.893595014 255169.292094949 0 278118.091073585 0 +M360.125T667 1358108.29267346 1443768.52843961 1216163.63586056 1417595.00378879 1279546.96748377 1447800.09564955 1442162.65022999 1757350.2003394 1019353.47654065 1308984.40241786 +M360.125T576 462935.779986035 555190.730852747 475855.036377347 440247.114580791 517886.182685296 508064.061424825 500761.711451938 609888.440338415 333009.430678916 521364.763445487 +M361.1079T452 20981502.3973769 22322804.1511002 22542697.0404398 21694679.7844446 20909225.3279953 21657350.8082477 22947906.8545538 25468690.5620198 16534857.3059578 22463018.0388424 +M361.125T443 2236287.63871786 2419830.56989925 2358862.73521351 2361834.98391143 2211071.01391372 2339432.86429468 2416049.49757447 2822679.2852001 1655055.22567953 2432290.53936372 +M362.091T452 4144946.58916044 4806160.31078502 5029940.16693358 4294239.35973873 4171793.14682313 4841200.25937231 4698562.85908076 4970320.12341115 3294385.32466133 4982368.11898568 +M362.107T443 299686.685186255 512685.860365391 0 711900.02692236 0 674891.204091641 0 538554.592394165 280572.175911764 320473.207464575 +M362.2314T346 262351.728177911 349096.817652317 455591.112948783 0 357199.760657227 366962.420042251 363748.184053401 678623.895373516 0 0 +M363.0781T452 0 1238838.3409626 774071.974652547 827122.76391468 833682.794492099 837868.337291099 693610.854850315 1220928.3560697 529337.231297146 814153.824112895 +M367.1429T433 1167721.03242994 0 1130262.41666093 842336.00466989 674280.389180432 670463.914520973 901104.99954606 1348630.45721852 715875.433921202 0 +M369.0338T381 0 0 0 0 110441.736819621 94131.5767722477 0 93882.5397405386 0 115791.459736135 +M372.2774T907 0 0 78968.9525191265 122603.348662535 96652.587163722 0 0 364702.671293002 0 0 +M373.1469T518 713883.217484598 870877.691530844 839249.345841496 698697.292838134 805829.716791996 775416.535648535 881087.222488746 878241.970203331 528567.675745059 875716.092143245 +M373.2158T534 600126.131646141 756019.325820738 645242.228601719 672357.058024237 632484.198610469 651078.085580252 702042.177772603 814473.716438025 518066.064060192 640360.077838667 +M374.0416T243 184615.789047812 0 307611.887728737 0 213570.240504326 110868.07514419 170965.170086186 219861.621279966 178674.338896579 0 +M374.0996T526 0 0 0 297714.349193537 0 0 0 219752.706342429 0 104085.166146651 +M374.3196T596 0 28730.955001575 0 0 0 0 0 0 0 0 +M375.125T526 9517150.01879572 10824988.2456941 10083346.3898564 9907292.36307809 9660031.07434939 10111899.0958975 10834284.298055 11922219.1442712 7178348.56981223 10495886.1039757 +M375.1115T667 0 385884.77710074 358045.082400365 286405.884460215 323053.190389917 326785.678577786 312149.119346522 362564.717009914 298596.359967857 302818.619220862 +M376.1121T526 2077238.28164368 2277597.39279289 2269682.97792432 1931797.14968666 2188635.71305952 2254676.5391683 2239233.27876374 2534873.35572579 1617895.50525782 2257688.64788795 +M377.0928T243 2678491.52305136 3234219.49983544 2952127.01401708 2925697.78221414 2762919.85313732 2852022.41312324 3223959.41025763 3292774.33013207 2437279.98846698 2867180.06820608 +M377.0933T227 181098.105528241 205006.863620291 249662.608766261 290704.783962973 0 264532.791106783 323461.081713806 313299.595784377 0 223461.61631016 +M377.0952T526 354822.426982859 434252.548813641 368636.996844232 353913.071025663 399930.706966819 360706.495502477 405678.043763376 706232.723992319 307522.976528088 0 +M377.2682T907 371046.52999673 537629.530219862 0 552479.993933077 319920.626527763 437253.776031827 363004.131732117 462602.596002001 325945.603903353 364686.825550014 +M378.0738T243 614581.420495793 673817.331740794 592082.690439364 655309.984873051 606592.610721923 570263.578477413 833834.031237748 685041.563053826 434833.656956436 672199.713681507 +M378.1911T255 440472.748347862 537958.594119461 443928.765078822 496572.348895622 440664.018215707 490497.966008613 488434.43204606 605541.060580106 320838.369773407 489130.283040396 +M378.2027T262 0 569290.748746677 423873.824982576 0 421688.843547684 333937.957476169 334667.178754512 429635.412093925 0 402613.752071135 +M378.2599T907 0 0 0 0 0 0 33195.1675220747 0 0 0 +M383.045T452 0 0 470847.1144339 204008.420161172 228818.849508125 259701.517135692 297897.557573421 266070.697769549 198085.895609402 273736.44381028 +M384.1623T433 0 0 0 0 82614.5007855273 112621.203446856 0 128523.491050263 0 0 +M386.2325T324 0 117447.908957187 0 97767.9653511666 99828.4579657212 0 0 0 0 0 +M388.1206T610 0 400982.683434245 255426.043515383 212018.380498398 261384.961749889 384656.502801543 0 315564.815941582 201888.803013846 332737.131752891 +M389.125T610 7675592.96265289 8584265.56939318 7229045.55120957 7922749.8378899 7793711.41677483 8005673.47220025 8391157.12404038 9826318.96173589 5653298.98598422 8013594.19594767 +M389.1551T433 243498.078988762 0 755568.153230332 0 0 0 363067.503557365 277925.647717443 193470.560430262 164730.517461468 +M390.125T610 1720868.19703151 1965485.59236523 1730948.87024392 1717001.98004782 1671727.30245523 1893039.41523533 2078409.33439015 2227968.73837059 1256910.77502685 1752313.80876394 +M391.125T610 326473.882111669 393592.89848501 320239.155561181 327026.031691765 348061.900158135 348507.519217748 392425.04386691 390613.826640904 239974.475613436 374322.052691609 +M394.1634T398 2648328.819966 2544707.06848294 2635372.14479724 2284550.37015604 2750838.39557121 2793231.78184474 2431634.17204537 3068749.17449624 1696955.85460627 3001201.13029944 +M394.2014T228 0 289060.76574639 0 0 0 133054.570078654 128751.518375467 0 0 0 +M395.1362T398 268225.316423591 0 0 0 433957.496624623 0 0 0 0 366497.415666905 +M399.1304T242 22184.1295049559 48544.2231320021 0 0 0 0 0 0 0 0 +M402.173T378 158782.315538953 432523.958310665 0 0 315652.779106795 191537.859540351 333890.93841926 0 0 0 +M405.1167T610 0 379503.783073261 314809.998064603 252234.3208201 0 309532.497609817 251202.342690762 279949.784802368 188296.433837095 179948.326255119 +M406.2042T254 0 0 189049.759646449 157380.281098309 131101.435790992 157615.567819243 0 463663.311043833 0 0 +M411.1705T254 556473.562130773 590799.210378851 556367.718006516 584907.162357785 538789.867430209 581440.744902391 599534.703965264 605301.753065368 489673.251402285 589887.309259428 +M420.1764T250 234328.221264382 164673.065153994 214329.498931584 273194.679653192 279421.428864202 0 284005.322640037 304374.848088893 200438.152131641 164592.439252605 +M422.1206T260 0 0 361097.453678005 0 221751.346980838 153480.787378267 205392.865356866 184482.355361258 110591.063250719 169379.265368628 +M425.1861T278 0 0 255417.330443043 204750.850356822 253486.398482085 0 298323.066716449 295805.401172898 0 229814.793994723 +M428.145T278 158067.05113923 232356.627113501 273569.129006576 0 278034.131939396 305771.142625111 0 414132.160562285 255462.564665715 0 +M433.125T296 11293703.3834008 13087036.4545752 12121595.0135279 11872216.9122743 11753390.3073491 11697196.2039286 13377861.2778841 13393956.7512765 9378379.31795893 12519010.7728217 +M433.125T276 1035297.44522376 1182288.6378306 1123211.51213464 1116259.17515366 1064214.49887245 1063114.64871476 1202458.85657713 1237949.67732765 839642.707904786 1163451.38965229 +M434.125T296 2769633.89564527 3268028.96818803 2836795.08799508 3128567.50556833 2803657.72546196 2826102.17522299 3282945.03711241 3456184.68997662 2574269.21600166 2757766.05775988 +M434.125T276 0 0 382307.793753759 0 0 0 0 172462.950498396 92030.3127881481 96083.0282383268 +M435.1124T296 647897.876588514 722213.603815957 548505.636284721 745467.07529234 638150.153858174 619640.767294624 704337.774781604 819059.572973247 582605.882136983 585482.378552307 +M447.125T298 1331483.16974059 1693434.31885326 1626905.61257256 1364260.16558897 1106268.14839669 1751902.79577257 2162091.76902857 1151624.68271589 1026199.28465879 1817793.78542376 +M447.1288T280 482920.973417553 540555.107204692 557792.203013695 537870.300377767 476191.563336067 481783.305757109 559733.126276715 681596.464137467 420802.304477425 454729.25939353 +M448.1001T298 645291.805820259 423521.282110356 531871.924503059 701598.012359192 509058.518465943 502195.170397448 400880.377149506 542086.006123413 292726.530568599 761827.713142822 +M448.1412T280 132670.786500522 0 329704.020283559 0 0 356112.579322532 0 218268.074997674 0 134960.965298389 +M449.125T280 9689178.15731997 10200355.0267004 9566297.40321154 10480793.3895274 9435635.50051959 9483232.50552945 10905731.3701773 10659578.6248417 8067692.23901466 10342106.7075346 +M449.125T303 608228.616996229 662266.326361968 632307.861803675 552099.47147863 707287.906941975 837181.023462871 0 891087.377799214 587429.141258532 660276.276758222 +M449.125T261 631083.205931207 763995.920793431 769164.132530175 704976.295634405 572272.976840768 788757.239201067 742228.429324418 806693.223604987 514089.258037174 731844.300532525 +M449.125T267 524412.264957605 575802.35789707 498810.090599671 585086.588364156 485365.268925318 577244.389466261 538863.429959378 606648.593471488 400109.89952714 591660.025041271 +M450.125T280 2275690.64960755 2626070.13576471 2370358.91208689 2533824.05835703 2369537.15430584 2207969.45322563 2694166.34000077 2731502.5615973 2004437.97921439 2415575.07209363 +M450.1075T295 0 543099.247823808 433608.26051298 0 0 303659.62102759 285468.285871916 445060.496121344 238229.674248519 0 +M450.12T262 0 0 126642.979242603 124954.132855484 0 129378.013783461 0 307544.005658094 0 0 +M451.1029T280 804230.79727565 0 0 882961.961353314 408883.652973262 496119.55091328 450412.612123044 639688.85990992 333978.585249103 545030.378719674 +M454.3372T715 0 0 0 0 0 97628.0494154416 0 0 0 81690.3995068708 +M455.0678T296 48353.5554545731 66188.468142947 123735.312218483 0 0 0 0 0 0 0 +M463.1125T280 1937793.29665962 1936302.87118718 2085842.18626099 2111398.55776333 1787001.30264775 1913588.34104652 2151724.18321479 2361060.06447346 1541230.63041336 1956227.43816554 +M463.125T301 1111704.76586921 1418540.93631079 1238047.35363683 1241984.23593317 1223403.61526887 1132487.43912116 1433125.00043007 1475963.45449609 894410.719351887 1256362.93831914 +M463.1134T297 806813.019413043 909898.763374996 825338.826011429 768601.597199792 784571.473836838 1017924.90701449 731529.257163995 1001419.69647993 611416.460000402 913309.294442605 +M463.117T292 0 0 0 0 0 0 0 0 0 42171.1797965723 +M463.1313T265 0 231892.385962619 0 0 0 0 236793.352034531 0 0 103843.894393164 +M464.1013T297 0 0 0 0 0 0 0 151221.608492521 0 0 +M464.0985T280 598666.499575015 520819.562562062 470259.191207451 574033.770849711 631784.162468138 506569.847267503 444075.893471833 784841.685234446 487179.30948712 490427.915389247 +M464.1347T301 0 0 0 239201.133769727 0 0 246951.034496606 0 0 0 +M465.125T265 3436751.59601333 4012075.91381848 3761286.82127377 3615813.54087691 3508413.13126602 3769914.43221065 3837249.03215163 4484288.66330561 2815546.32080241 3671216.98142755 +M465.1094T279 1385522.29789305 1621989.27236303 1499318.1126725 1568856.90525678 1496930.57744709 1219450.76672531 1714740.08935436 1914044.38702982 1218515.59166974 1331572.39248526 +M465.125T482 1356272.57168392 1453531.85929227 1413980.87880058 1370916.21394911 1375117.61401231 1423905.7879705 1424857.14490721 1627975.11259212 1102400.9820429 1443258.75319364 +M465.1443T469 291327.913130991 321447.582384481 256051.915255301 364477.400960385 245577.755071778 272932.921103838 410759.248064211 578086.390107661 0 0 +M465.1393T384 0 137559.094056488 115705.765106365 124435.873496215 0 0 0 0 0 152263.601204475 +M466.1192T265 594430.71855378 746485.632522838 954591.458390615 1087711.02060138 0 0 1349670.5639592 1027881.16042342 605044.510558189 521939.177597432 +M466.1404T482 377400.530040242 444264.397099915 374996.607263997 382692.528575095 383012.497185262 434739.478875522 408995.873969714 433186.018860784 320814.205030717 424615.516632636 +M466.0947T279 196952.733172144 202469.532515348 294228.138443173 319163.08414522 0 0 0 605108.063058269 348157.821218312 0 +M467.1082T265 275261.369287155 0 0 273195.648966253 177542.780862855 162325.12909463 152740.727181477 202526.808658867 147588.560255291 187198.400999237 +M467.2114T235 0 0 0 69126.1869645135 62658.4267175105 71594.9505345387 0 0 0 196450.585617114 +M471.0824T280 0 0 0 0 0 0 89940.3754221353 93597.6723966129 110404.230818872 0 +M475.1364T349 315046.908207997 308143.290924916 262296.829007149 329649.925834723 314499.742945185 389168.491243462 0 439893.330155851 303372.32393567 308707.431090506 +M477.125T303 812377.619769166 1010945.76861361 827514.794900815 847159.716417931 905086.649628451 875044.888056227 904228.616076967 1061200.07192371 679403.089629503 890049.903699903 +M478.125T303 0 0 0 245887.752077786 149981.991252491 0 234266.763789685 283117.452859363 0 0 +M479.1051T279 4072300.65217761 4621699.03010548 4444736.28291097 4185271.40741899 4239804.22221226 4285120.09719913 4552358.6262152 4856572.62662079 3593033.39840903 4350426.54579533 +M479.1112T268 0 797209.907204585 0 0 656695.350880375 0 368839.232950836 352706.724332757 157155.737846027 194912.920688182 +M479.1373T290 0 642617.732794012 391405.904282998 366134.387017688 462732.955316812 564566.893779123 0 554455.405200022 447339.223077263 411868.376886518 +M480.0816T279 1049050.47948503 1158332.00889629 1029532.26994215 1039199.72458765 1109650.50783873 1047474.74254174 1217212.34422595 1209699.24402919 728003.676105462 1207975.47026678 +M480.1266T290 0 0 0 0 42793.317309196 0 0 0 0 0 +M481.081T279 104332.920845666 182777.317844211 301381.385906341 0 0 0 517513.254676256 0 351237.003593406 0 +M487.1T265 0 0 91747.1758476956 0 87011.6588203015 0 0 0 0 0 +M491.1347T319 0 0 288332.472044149 259604.419690914 226005.783386312 295471.474019441 0 306038.568081034 214937.687369886 266607.175598533 +M493.1051T296 143757.0273871 0 213550.679881178 186161.162951437 0 0 498363.743701787 0 0 0 +M496.4044T720 405086.453787609 492719.828619066 461252.732982236 424978.056285039 464710.5856376 416346.642856517 461122.283767583 527077.586015021 329150.629981097 468845.807663205 +M497.3954T720 0 0 0 0 68673.8915556022 73459.1261299701 69092.8583925768 102959.275602505 0 0 +M499.1681T292 5257907.73938553 6424093.13819751 5576802.38862444 5694652.03452772 5638870.02001197 5458143.63829162 6271852.03197504 6386976.06543149 4662357.9319468 5774613.59690194 +M500.1686T292 1592879.51667408 1654268.93928759 1653855.85625751 1661339.61624075 1513460.74393304 1652692.96711892 1721917.38022549 1920262.42010917 1339668.67775931 1585969.66201817 +M501.1764T292 0 644135.536489683 0 317773.954448885 242343.590075806 282479.814997591 272515.243570994 547150.147625859 0 0 +M501.0727T279 376748.536812701 511725.280262009 436290.618047536 436552.926378324 399408.818540392 451132.046148248 403247.17996406 553766.089384211 377168.917692115 391908.215521216 +M503.2209T293 991896.499291814 0 681701.400915216 671906.750254016 527286.009750872 523240.674552664 590286.639590828 675986.775375851 441062.918275635 597993.682363281 +M504.2109T293 62728.1983894092 106687.498524053 0 0 202041.046560705 0 0 0 0 0 +M507.1321T302 341689.235169489 492153.515992292 401039.610266735 422567.7156142 351156.13362112 388233.072444576 468977.195008089 510305.362005518 282218.876366647 388348.41675308 +M508.1363T302 73593.3461784235 164991.303598189 0 0 128654.073457137 91209.8785709896 113266.439974435 180670.183672979 0 0 +M517.125T292 3976724.01673651 4441057.12698905 4200937.43378493 4182633.10927215 4086886.80842 4077043.44255699 4419090.26834169 4907239.38399699 3427983.91232053 4112560.78780957 +M517.125T297 1527014.40417204 1785658.6812268 1696760.27898517 1574024.89002145 1604857.50744984 1657462.39293453 1888362.88446202 2279016.86054067 0 2369166.30806939 +M517.1304T285 0 424380.379611217 0 293768.185862964 0 216672.222669906 325856.272743086 0 0 0 +M518.1414T292 1261906.01110605 1325923.7248532 1255636.229736 1263083.04758179 1375102.79254213 1175949.77504556 1314315.55958745 1502742.27946922 938136.037942841 1389022.18916336 +M518.125T297 585095.19492459 647951.040375508 635797.735705512 592373.560730362 576316.444018379 647362.498951505 621405.905913891 752795.963159004 577284.935715724 519182.217222808 +M518.3703T635 42664.1165954093 0 58769.5410466746 0 72050.407996305 0 0 0 0 65523.6253011821 +M519.125T315 10991666.4040091 12181989.1051499 11610334.975858 11322288.1214248 11099721.1334236 11604769.5415617 12280667.6771811 13640183.0382042 8674120.54733639 11725477.4058301 +M519.1456T292 0 268944.074326051 235201.085847726 190585.765808916 215572.711609416 274276.508505851 0 0 741426.059135776 0 +M520.125T315 3170770.7426218 3466015.31698808 3417064.27796815 3190988.661421 3230842.59121046 3386635.01034673 3411590.72146627 3819227.9298564 2588551.73310786 3422816.67536289 +M520.3929T687 306306.497380225 324309.870263467 363632.410758444 299497.594194614 300007.765709297 319162.903264421 352363.01971857 532821.80254284 345457.326734642 0 +M521.1402T315 776739.37274216 884639.952184242 855928.046907106 823108.100966118 747057.636667949 883897.986822426 836729.179994489 1077529.13579311 641560.297119492 765692.031615785 +M521.2113T251 79214.1555396398 139274.244027305 186105.654039999 0 0 0 0 0 0 170959.567468086 +M521.3619T687 0 141290.012281645 0 74341.5604184945 114489.640959933 0 0 247569.292379354 0 0 +M525.1632T317 0 0 177148.319033706 0 0 143117.23117841 0 201248.596751632 0 0 +M535.125T294 3408241.26935437 4024424.80412696 3412835.94044107 3492173.76789203 3699652.42176275 3486438.80570017 3974619.12113772 4013980.65462683 2865592.06237766 3744616.63027496 +M536.1294T294 1114992.08562538 1321523.73733847 1061648.80284334 1291428.56061144 1084879.75098041 1217976.70058256 1242961.39441747 1169139.42179818 931762.054138466 1352762.09838263 +M537.1414T294 0 455092.45026938 291745.780875003 0 330714.661928055 460669.968892237 0 0 334632.357008417 337132.632142297 +M539.1574T297 437036.25413487 654881.531166943 609162.471153695 751402.999009734 0 761503.821462919 657002.103823844 654718.538596855 433483.748585097 471199.005726715 +M539.1857T292 1277250.5981556 1230484.73641639 1284000.64106138 1211817.87783057 1297612.85629641 1243469.6980652 1253526.54511038 1475995.43912073 1218325.20599808 1148567.68560196 +M540.1847T292 496765.57033596 517569.579085646 528610.012583039 537492.255071793 485044.709215141 513173.694829929 446272.723936182 696414.021438553 451745.55421172 448014.36640421 +M541.1403T315 446781.415103367 524979.526037915 582477.584290003 434747.145523233 481182.997674867 499349.324110822 538923.029733018 581839.230728173 379230.434591726 496026.638925988 +M549.152T320 0 162435.292311157 0 111119.943301502 113511.404151682 0 176172.929352338 0 0 0 +M551.1415T302 0 303302.060326583 249778.760268435 222145.885125803 174101.634665829 229294.124340124 369535.712732118 0 0 537244.83011291 +M551.1347T276 430717.821375743 457075.557816733 346339.309550374 482122.999992029 446642.794997196 377155.120551704 437766.507035057 529828.455025202 353286.921869585 417491.638713145 +M553.4813T678 0 47997.783074837 0 0 0 0 0 0 0 24175.6432333214 +M557.5175T733 264629.393354726 397619.629310541 358181.433298121 319121.370908943 306720.379960371 341285.821254788 354957.04418906 460129.146862581 168025.257551721 350710.222279058 +M558.487T733 111161.305686135 194260.653844573 0 0 195596.375869861 105758.856206816 144665.2640199 158535.13790464 72122.3268078754 123068.543337565 +M559.5186T966 0 0 59998.6128718852 75030.6817608429 0 71341.8802144896 73824.8434904844 0 0 0 +M561.4735T966 0 133105.868772758 0 116713.620016637 0 78791.5282154638 105039.033872253 0 0 0 +M565.1499T305 179605.420016091 154644.484184199 187656.565639674 188564.938227209 244628.541128076 0 273270.162292701 326891.258941008 0 185745.228876066 +M565.2026T259 1480344.23301349 1898259.67023868 1867438.00789565 1547871.94932051 1556800.99498402 1765793.45845487 1829109.02691071 2183112.11942226 1160695.89340154 1632590.12631646 +M565.1974T284 0 363521.046837464 207748.789531836 233865.37045145 214115.700766141 220433.963365002 266465.062861718 510971.710200125 0 0 +M566.1851T259 479238.793404162 691176.711296546 520786.854478895 654847.654973358 447114.763749128 559268.923284109 679231.246398062 652031.237543374 408767.300017962 568129.831880114 +M568.2364T302 0 0 0 0 0 0 72389.1250979457 0 51527.9666435366 0 +M573.177T523 0 204918.405883785 221684.887128429 0 0 181176.10673497 164570.867570802 230557.469875016 0 0 +M579.25T285 772677.926118227 908029.281458754 791224.28325733 815590.452101201 816278.422840391 790857.185804567 939628.203096447 918858.471293779 589179.815685611 886548.684897395 +M580.2325T285 233058.481052598 302734.468691861 0 388894.175455752 337754.455280743 0 312861.130059292 288874.837297348 183600.869184057 221507.463726392 +M581.1992T270 0 431247.506652624 225106.643981794 254178.679317529 202549.816960654 288962.111401837 272088.054736531 396912.767372839 0 321881.466057902 +M587.151T462 0 93387.8096517057 0 0 0 0 0 0 0 48706.2160981039 +M593.25T335 258154.486480626 303439.609070907 296527.960893269 276186.023032751 264429.954645704 295095.626326487 257918.018835822 387988.188396898 200478.072173567 269889.308067385 +M593.375T1009 1798258.06170896 2169525.73556456 1830519.61721881 2045690.77378903 1767265.61596142 1967726.39634246 2035274.87842239 2482317.83642249 1452062.3195697 1854364.0125353 +M593.375T1039 141964.177814427 0 330512.808827065 0 0 299337.274734935 0 404274.790445568 0 0 +M594.375T1009 775011.220185722 837574.111451819 803136.859225686 819669.251637207 734884.452315579 834703.190527339 845477.966132499 977782.233175366 623202.701253706 788407.692105517 +M595.2347T249 347994.402078946 421525.016777774 394111.856791904 365831.836741497 369539.038105955 386543.367599309 390735.605323826 441965.495266257 312335.176049812 380079.359159011 +M595.2351T255 93982.4565346506 207677.776668308 0 0 0 0 220255.71500993 160438.834075901 75568.7760577363 102685.055650083 +M595.3515T1009 0 107860.504399803 77665.10099149 0 158694.66603938 0 0 0 0 0 +M596.1964T249 0 0 0 0 0 0 0 71117.9027639414 0 0 +M597.1354T266 38705.2992340994 0 92796.1594851179 0 0 0 0 0 0 0 +M609.1945T272 114415.887588162 0 0 346026.190968544 0 0 167799.449020331 230374.745300301 0 0 +M609.375T985 289687.216344414 303615.46924834 363730.617824309 256946.302118766 307891.875905138 299802.40011889 340235.543782935 373952.003243686 220756.957905282 302492.841032094 +M609.3627T959 0 0 169226.442831019 0 83688.578137369 89358.8531143752 125622.358017532 0 0 0 +M610.3749T985 112878.013126244 162737.502862198 0 155483.382685179 116091.24512878 104741.218365023 131299.19440535 166737.982055204 0 165352.046845774 +M611.1787T272 841800.283297122 768033.652303496 844491.49394533 864727.716491105 755204.283868453 694198.69519433 1241765.88496595 894679.004786659 544092.132757013 818606.10943535 +M611.1321T268 0 0 305737.058542669 219652.858471337 183329.356474328 364473.862177745 0 0 0 746882.147189586 +M611.2133T263 0 0 121593.429419083 76831.3106528989 77673.5276584603 128595.634803615 0 0 0 0 +M611.2367T253 204179.651596742 201765.136983972 230135.837849781 195385.860704916 179404.016555842 218364.937715941 259573.667362035 233453.93502429 150850.362665713 206363.928737624 +M612.1437T271 0 241489.762571995 0 220504.528543163 0 0 356486.432948082 0 0 0 +M625.3149T967 31405.4466637609 0 0 0 58896.5499010267 0 0 0 0 0 +M627.1644T357 132588.540570525 244925.503253813 187653.253949036 297033.400184004 0 0 420499.527925861 0 288024.821217372 177592.284695661 +M635.375T1056 120279.442521202 121687.558707154 169526.618952357 195203.266642368 0 161405.394036238 207473.804273228 200892.956831369 0 148593.362698605 +M637.4168T982 0 118413.351457918 103078.683730053 63346.5697463526 88691.0687463021 120771.984401155 0 188714.737339463 116855.929076893 0 +M641.1639T235 11186.7696763924 35738.0007249373 0 0 0 0 0 0 0 0 +M641.3852T398 0 832905.756428245 0 0 0 262980.622607653 284941.311105049 290602.100561012 0 201301.66567172 +M641.3779T299 48737.0503941385 115886.494245352 0 0 0 0 155661.316044092 167728.141983407 0 0 +M642.3764T398 0 0 0 0 140746.495442566 0 0 185519.726648991 0 0 +M725.5339T242 0 205786.728339047 0 0 0 0 235153.08541671 0 0 0 +M726.0061T243 133103.702505254 0 288325.504020623 0 0 328213.712775445 0 169283.589882147 56864.2550285423 121351.797212108 +M731.0375T243 83161.9427364442 169316.991230736 218180.79763607 0 0 534641.067170225 0 0 139339.428176695 173579.182616035 +M732.1165T243 0 69371.7983165249 0 0 0 60887.9067902164 0 0 0 0 +M787.437T398 900072.578270501 1172781.66983121 1272978.51379346 1429949.51087332 0 1486628.34634471 1379843.23294773 1345461.30455147 672414.210803648 965068.292144016 +M788.4296T398 554827.169998933 413469.126311578 410619.014740454 518871.525453402 440870.68233934 693241.558960015 0 1047650.28794432 650697.656666683 0 +M789.4071T398 0 0 0 0 227155.719907742 0 0 167916.950822456 122373.599640083 0 +M803.4209T379 0 0 0 0 75539.8209444521 0 0 0 0 74553.1755088707 +M897.0021T280 0 0 0 0 0 0 0 248802.506292246 0 0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/input_sampleMetadata.tsv Sun Jun 18 23:25:58 2017 -0400 @@ -0,0 +1,11 @@ +sampleMetadata class polarity sampleType injectionOrder batch +pool_RA3_01_211 pool unknown pool 211 1 +pool_RA3_01_224 pool unknown pool 224 1 +pool_RA3_01_237 pool unknown pool 237 1 +pool_RA3_01_250 pool unknown pool 250 1 +pool_RA3_01_263 pool unknown pool 263 1 +pool_RA3_01_276 pool unknown pool 276 1 +pool_RA3_01_289 pool unknown pool 289 1 +pool_RA3_01_301 pool unknown pool 301 1 +pool_RA3_01_303 pool unknown pool 303 1 +pool_RA3_01_310 pool unknown pool 310 1
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/input_variableMetadata.tsv Sun Jun 18 23:25:58 2017 -0400 @@ -0,0 +1,439 @@ +variableMetadata mz mzmin mzmax rt rtmin rtmax npeaks my_blank pool y0 y1 y2 y3 y4 y5 y6 y7 y8 y9 isotopes adduct pcgroup CV.samp CV.pool CV.ind blank_mean blank_sd blank_CV sample_mean sample_sd sample_CV blankMean_over_sampleMean pool_mean pool_sd pool_CV poolCV_over_sampleCV +M118T229 118 118 118 229.451 228.757 230.425 55 0 8 7 5 7 6 5 2 3 7 3 2 163 1.03349161723371 0.657505675126354 1 0 0 NA 213552.951948849 220705.185674649 1.03349161723371 0 173460.1856975 114051.056504578 0.657505675126354 0.63619836306584 +M143.875T249 143.875 143.875 143.875 248.6925 248.003 249.497 62 0 8 2 7 3 5 7 8 6 5 8 3 200 0.866668428860241 0.590646414075946 1 0 0 NA 289603.268541541 250990.009739687 0.866668428860241 0 249361.796759644 147284.651063619 0.590646414075946 0.681513707442542 +M145.875T229 145.875 145.875 145.875 229.4375 228.757 230.425 62 0 9 8 6 6 6 6 2 6 8 4 1 [2][M]+ [M+H-COCH2]+ 186.873 163 0.86216661133598 0.419645969689113 1 0 0 NA 409771.980931631 353291.720220256 0.86216661133598 0 444322.718560723 186458.238085317 0.419645969689113 0.486734192871196 +M156.875T518 156.875 156.875 156.875 518.478 517.409 519.222 26 0 7 1 0 0 0 0 8 6 1 0 3 [M+H]+ 155.866 [2M+2Na+2K-H]3+ 173.868 [M+H-HCOOH]+ 201.871 109 1.99854477563612 0.787384312150848 1 0 0 NA 529902.224912445 1059033.32319672 1.99854477563612 0 466542.805598216 367348.486074878 0.787384312150848 0.393978819864184 +M161.875T214 161.875 161.875 161.875 214.045 212.89 215.483 33 0 4 5 5 0 3 4 4 2 2 3 1 11687 1.96026178189654 1.38517423954301 1 0 0 NA 110632.822330798 216869.293438413 1.96026178189654 0 58255.7875136068 80694.4161681395 1.38517423954301 0.706627172113138 +M162.875T243 162.875 162.75 162.875 242.9005 242.021 244.244 50 0 4 5 4 5 5 3 7 4 6 5 2 [6][M]+ [M+Na]+ 139.89 27 6.6217595200987 1.24094454281202 1 0 0 NA 35956557.2884005 238095675.53444 6.6217595200987 0 1933778.01020922 2399711.26877902 1.24094454281202 0.187404048583378 +M162.875T227 162.875 162.75 162.875 226.88 225.834 227.841 33 0 3 2 5 3 2 1 1 4 4 5 3 292 2.46582642155519 1.26025006039277 1 0 0 NA 429412.075735207 1058855.64208273 2.46582642155519 0 75717.8626391249 95423.4409637687 1.26025006039277 0.511086283031202 +M164.875T317 164.875 164.875 164.875 317.047 316.063 317.901 53 0 4 0 8 8 8 8 8 6 0 0 3 [M+K]+ 125.917 [M+H-CO2]+ 207.865 99 3.20777891158024 1.22281074457447 1 0 0 NA 1796521.97807089 5762845.31544622 3.20777891158024 0 179368.717678501 219333.995217816 1.22281074457447 0.381201690727519 +M164.875T256 164.875 164.75 164.875 255.82 253.918 256.342 32 0 8 0 2 2 7 5 4 4 0 0 0 [M+H]+ 163.866 161 1.83002344159852 0.609311706957135 1 0 0 NA 261534.09812818 478613.530351897 1.83002344159852 0 334362.764445135 203731.146746972 0.609311706957135 0.332952951916782 +M164.875T338 164.875 164.875 164.875 337.558 336.617 338.134 54 0 7 0 8 8 7 7 7 6 0 0 4 87 2.40774480103077 0.631738765227183 1 0 0 NA 623548.929038994 1501346.69208194 2.40774480103077 0 293469.407076251 185396.000858304 0.631738765227183 0.262377792263006 +M165.875T317 165.875 165.875 165.875 317.039 316.063 317.901 56 0 5 0 8 8 8 8 8 7 0 0 4 [7][M]+ 99 1.10982997321072 1.02611672985688 1 0 0 NA 751103.286991909 833596.940880711 1.10982997321072 0 252456.476205591 259049.813795273 1.02611672985688 0.924571109652362 +M165.875T337 165.875 165.75 165.875 337.431 335.212 338.152 53 0 8 0 7 8 7 8 6 5 0 0 4 [M+Na]+ 142.884 87 1.22056555880782 0.661972274955868 1 0 0 NA 374860.198438206 457541.447581538 1.22056555880782 0 316962.531399836 209820.40798652 0.661972274955868 0.542348807222159 +M166.875T625 166.875 166.875 166.875 624.5695 623.5 625.337 26 0 1 1 2 1 6 3 4 5 0 2 1 208 1.90363556510445 2 1 0 0 NA 92851.8449207545 176756.074276711 1.90363556510445 0 14868.786067849 29737.572135698 2 1.05062126210605 +M172.875T452 172.875 172.875 172.875 451.8905 450.74 453.2 22 0 5 3 4 0 1 2 3 2 2 0 0 [8][M]+ [M+H]+ 171.872 [M+H-CO]+ 199.866 1 2.78501690076941 1.12445204061718 1 0 0 NA 598071.01676608 1665637.88955388 2.78501690076941 0 1174438.67568044 1320599.96544861 1.12445204061718 0.403750526722668 +M172.875T433 172.875 172.875 173 433.3265 432.642 433.957 36 0 6 6 5 1 1 2 6 4 4 0 1 [M+H-HCOOH]+ 217.871 3 1.8465365966236 0.901826895928369 1 0 0 NA 1096654.51681186 2025012.69914568 1.8465365966236 0 1321851.7927057 1192081.49909313 0.901826895928369 0.488388314413785 +M176.875T293 176.875 176.75 176.875 292.918 288.591 293.646 29 0 3 0 4 3 1 1 4 3 6 4 0 174 1.78553962669974 1.53297695722039 1 0 0 NA 158239.044223647 282542.083952415 1.78553962669974 0 69726.2256259003 106888.697198455 1.53297695722039 0.858551070106366 +M180.875T317 180.875 180.875 180.875 317.047 316.34 317.901 59 0 8 0 7 8 8 8 8 8 0 0 4 [11][M]+ [M+K]+ 141.91 [M+Na]+ 157.884 [M+H]+ 179.866 [M+H-CO]+ 207.865 [M+H-HCOOH]+ 225.872 99 0.91774703806549 0.591503598630657 1 0 0 NA 1310802.78391237 1202985.37242358 0.91774703806549 0 957822.821689697 566555.645880026 0.591503598630657 0.644517033667013 +M180.875T338 180.875 180.875 180.875 337.595 336.366 338.069 56 0 6 0 8 7 8 8 8 7 0 0 4 [M+H-HCOOH]+ 225.872 87 3.06840889893882 0.804369492744772 1 0 0 NA 1290483.55836223 3959731.23441291 3.06840889893882 0 463371.137180013 372721.606566055 0.804369492744772 0.26214546992839 +M180.875T540 180.875 180.875 180.875 539.6605 538.843 540.758 30 0 4 0 2 6 6 4 6 2 0 0 0 [2M+2Na+2K-H]3+ 209.865 138 1.67273669509929 1.43314729203548 1 0 0 NA 212333.159931487 355177.468203785 1.67273669509929 0 78769.4950992019 112888.288596423 1.43314729203548 0.856768011507282 +M181.875T317 181.875 181.875 181.875 317.0545 316.477 317.96 22 0 1 0 4 2 5 3 5 1 0 0 1 [11][M+1]+ 99 5.42909528817463 2.44948974278318 1 0 0 NA 3401583.05179657 18467518.5188434 5.42909528817463 0 8928.03394827843 21869.127579528 2.44948974278318 0.451178255817047 +M182.875T540 182.875 182.875 182.875 539.773 538.953 540.809 31 0 3 0 4 6 5 4 4 3 0 0 2 [13][M]+ [M+Na]+ 159.882 [M+H-CO]+ 209.865 138 1.56338092205028 1.66150754417057 1 0 0 NA 360221.947424743 563164.120307643 1.56338092205028 0 156034.103228504 259251.839662049 1.66150754417057 1.06276565150329 +M184.875T338 184.875 184.875 185 337.601 336.617 338.902 31 0 6 0 5 4 6 3 4 2 0 1 0 [M+H-COCH2]+ 225.872 87 1.96000288322788 0.962211981228455 1 0 0 NA 211151.492059652 413857.533234786 1.96000288322788 0 155583.34524776 149704.158876998 0.962211981228455 0.49092375805275 +M187.875T229 187.875 187.875 187.875 229.443 228.884 230.425 63 0 9 8 5 5 5 6 5 5 8 5 2 [16][M]+ [M+H]+ 186.873 163 0.982986008710717 0.415337478657392 1 0 0 NA 473571.054078531 465513.720289582 0.982986008710717 0 542476.953358509 225311.010037667 0.415337478657392 0.422526338093203 +M190.875T254 190.875 190.75 190.875 254.1245 253.382 256.444 24 0 5 1 3 1 2 2 2 3 2 1 2 [M+H-CH2]+ 203.885 [M+H-H20]+ 207.872 151 2.04109229797588 1.29123418615319 1 0 0 NA 89534.2529787194 182747.674159889 2.04109229797588 0 165320.290804203 213467.211151175 1.29123418615319 0.63261920464532 +M192.875T540 192.875 192.875 192.875 539.799 538.843 540.809 24 0 2 0 2 5 5 3 5 2 0 0 0 138 2.0481816785158 2.03797414170079 1 0 0 NA 136523.337682168 279624.598930442 2.0481816785158 0 22762.2125527268 46388.8005903543 2.03797414170079 0.995016293270232 +M198.875T338 198.875 198.875 198.875 337.6095 336.617 338.069 34 0 4 0 6 2 8 6 5 3 0 0 0 [M+K+HCOOH]+ 113.912 [M+Na+HCOOH]+ 129.883 [3M+2H]2+ 131.915 [M+K+NH3]+ 142.884 87 2.07024093119042 1.32407129628577 1 0 0 NA 427064.754630852 884126.935305583 2.07024093119042 0 222947.99041051 295199.034667151 1.32407129628577 0.639573528055216 +M206.875T228 206.875 206.875 206.875 227.762 226.91 228.594 21 0 2 0 0 0 2 0 7 1 1 8 0 299 3.1571891227243 1.70807003482249 1 0 0 NA 75069.343366297 237008.114326128 3.1571891227243 0 20815.3857835117 35554.1367200864 1.70807003482249 0.541009729993185 +M207.875T219 207.875 207.875 207.875 218.856 217.82 220.603 37 0 6 0 4 0 1 2 6 2 7 8 1 [19][M]+ 3904 2.24443496904264 0.952856477406668 1 0 0 NA 802348.419067389 1800818.84911093 2.24443496904264 0 503945.719226214 480187.94282606 0.952856477406668 0.424541806980091 +M208.875T337 208.875 208.875 208.875 337.473 336.366 338.128 26 0 3 0 4 5 7 3 2 1 0 0 1 [M+H-H20]+ 225.872 87 4.80934681142269 1.41266246747602 1 0 0 NA 485629.600465742 2335561.17053239 4.80934681142269 0 51372.1791748055 72571.5493927008 1.41266246747602 0.293732709007551 +M210.875T540 210.875 210.875 210.875 539.695 538.843 540.496 39 0 5 0 4 8 8 3 7 3 0 0 1 [M+H]+ 209.865 138 1.44279679032265 1.14286778437892 1 0 0 NA 559103.834912698 806673.218469128 1.44279679032265 0 315458.162291032 360526.971001798 1.14286778437892 0.792119716403959 +M220.875T389 220.875 220.875 220.875 389.4505 388.616 390.226 54 0 8 0 6 7 6 8 8 7 0 0 4 [25][M]+ 4621 2.1274832160322 0.403007196236642 1 0 0 NA 1186791.38787073 2524878.75862653 2.1274832160322 0 709172.990998993 285801.818749258 0.403007196236642 0.189429083717172 +M222.875T302 222.875 222.875 222.875 301.8435 300.995 302.652 78 0 10 3 8 8 8 8 8 8 5 8 4 [28][M]+ 51 0.681317502476254 0.0711658834731154 1 0 0 NA 3136657.10029428 2137059.38169691 0.681317502476254 0 3200039.00559685 227733.602981729 0.0711658834731154 0.104453332278215 +M222.875T251 222.875 222.875 222.875 251.04 249.947 251.658 56 0 9 0 6 6 6 7 7 8 3 0 4 [29][M]+ 243 1.04302833621569 0.436400016419828 1 0 0 NA 298121.674858957 310949.354517974 1.04302833621569 0 344784.366287429 150463.903109134 0.436400016419828 0.418397085934568 +M222.875T584 222.875 222.875 222.875 584.167 583.222 586.157 53 0 7 0 7 8 7 7 8 7 0 0 2 [30][M]+ 17 1.54567644826109 0.915849846168579 1 0 0 NA 1542962.45234165 2384920.72313566 1.54567644826109 0 773593.162792206 708495.179140306 0.915849846168579 0.592523646976004 +M224T687 224 224 224 687.4965 686.943 688.31 30 0 10 3 2 5 0 3 1 2 2 0 2 [31][M]+ 7 5.98065881062989 0.156602627935458 1 0 0 NA 2173993.0229446 13001910.5269215 5.98065881062989 0 2651932.23018486 415299.55635369 0.156602627935458 0.0261848456656842 +M223.875T302 223.875 223.875 223.875 301.818 301.055 302.504 29 0 4 0 4 3 2 2 4 6 0 1 3 [28][M+1]+ 51 1.9047157291666 1.42675814170762 1 0 0 NA 340529.692922781 648612.262358292 1.9047157291666 0 164175.282147799 234238.420471518 1.42675814170762 0.749066183399396 +M224.875T266 224.875 224.875 224.875 265.98 265.336 266.969 23 0 4 0 0 3 6 3 4 3 0 0 0 67 3.60162700329031 0.971503674313382 1 0 0 NA 201342.53836011 725160.723068788 3.60162700329031 0 103639.641819202 100686.292831877 0.971503674313382 0.269740223911541 +M226.875T338 226.875 226.875 226.875 337.578 336.617 338.288 43 0 6 0 6 6 7 5 7 4 0 0 2 [33][M]+ [M+H]+ 225.872 87 1.34781844146111 0.885442658388359 1 0 0 NA 1033980.85486022 1393618.46429833 1.34781844146111 0 769282.49374388 681155.536312207 0.885442658388359 0.656945053688751 +M226.875T439 226.875 226.875 226.875 439.494 438.897 440.279 21 0 2 0 2 4 4 8 0 1 0 0 0 [34][M]+ [M+H]+ 225.868 125 4.70498518775428 1.83506771806455 1 0 0 NA 1708279.54014747 8037429.93293752 4.70498518775428 0 76739.382148585 140821.962885087 1.83506771806455 0.390026247657634 +M226.875T317 226.875 226.875 226.875 317.023 316.39 317.901 22 0 2 0 2 5 5 4 2 1 1 0 0 [35][M]+ [M+K+HCOOH]+ 141.91 [M+Na+HCOOH]+ 157.884 [M+H+HCOOH]+ 179.866 [M+H]+ 225.872 99 5.59386118993676 2.01698827525696 1 0 0 NA 890479.678310841 4981219.71293038 5.59386118993676 0 73332.6590447283 147911.113486634 2.01698827525696 0.360571742267306 +M233T530 233 233 233 530.246 529.536 530.979 23 0 9 0 0 0 0 0 3 0 8 0 3 [39][M]+ [M+H-H20]+ 250.018 12 3.71408909172293 0.402769422724152 1 0 0 NA 1896843.83678903 7045047.00292001 3.71408909172293 0 2191662.4607447 882734.624120335 0.402769422724152 0.108443662167864 +M237T589 237 237 237 588.874 588.253 589.726 33 0 8 0 8 2 0 6 1 7 0 0 1 [48][M]+ [M+H+HCOOH]+ 189.991 [M+H+HCOOH]+ 189.991 76 2.11045405459771 0.571963851140806 1 0 0 NA 559333.394873162 1180447.43108197 2.11045405459771 0 490495.143311133 280545.491134097 0.571963851140806 0.271014595126939 +M237T507 237 237 237 506.578 505.491 507.115 25 0 4 0 4 8 1 5 0 3 0 0 0 [49][M]+ 6740 1.89216505666628 1.46523642873198 1 0 0 NA 316100.97214907 598115.213878712 1.89216505666628 0 154894.490418062 226957.049970421 1.46523642873198 0.774370303251191 +M243T907 243 243 243 906.919 906.014 907.385 21 0 2 1 3 1 3 3 1 2 4 1 0 [M+Na+NaCOOH]+ 152.032 44 5.8555571828022 1.56009223569064 1 0 0 NA 1668460.34496324 9769764.95717016 5.8555571828022 0 75767.978459741 118205.034909017 1.56009223569064 0.266429340024658 +M246T512 246 246 246 512.219 511.4 513.04 48 0 7 4 3 4 0 5 2 6 8 8 1 [55][M]+ 1510 1.75606769590915 0.86260453473818 1 0 0 NA 1610181.52902641 2827587.76767288 1.75606769590915 0 497309.281652337 428981.241520693 0.86260453473818 0.49121371388339 +M246T490 246 246 246.125 490.266 489.461 491.039 21 0 1 6 1 0 0 1 1 2 5 4 0 5293 4.69037689033719 2.44948974278318 1 0 0 NA 336779.92287422 1579624.76737878 4.69037689033719 0 13376.6689371953 32766.0133542662 2.44948974278318 0.522237295648769 +M247T433 247 247 247 433.342 432.183 433.957 53 0 7 5 5 6 1 7 7 4 7 0 4 [56][M]+ [M+H]+ 245.995 3 5.96556172953982 0.610625733053818 1 0 0 NA 76819163.160244 458269459.844027 5.96556172953982 0 18123500.1106961 11066675.5405948 0.610625733053818 0.102358463584438 +M247T452 247 246.875 247 451.915 450.7 452.781 43 0 7 5 4 2 0 5 7 2 7 1 3 [57][M]+ [M+K]+ 208.039 1 2.56936528520068 0.814673516202426 1 0 0 NA 20693224.8034923 53168453.4489468 2.56936528520068 0 21776486.5450123 17740726.86416 0.814673516202426 0.31707189355086 +M247.125T1032 247.125 247.125 247.125 1031.985 1031.08 1032.53 54 0 8 5 6 4 3 7 4 6 3 5 3 [58][M]+ [M+H]+ 246.121 82 1.17929655514867 0.586289727738898 1 0 0 NA 578843.167769289 682627.753721666 1.17929655514867 0 687250.726072277 402928.041077275 0.586289727738898 0.497152073563877 +M248T433 248 248 248 433.344 432.883 433.87 21 0 2 4 4 2 1 2 3 1 1 0 1 [56][M+1]+ 3 5.43227096588983 1.88239688520125 1 0 0 NA 4209880.04921744 22869209.1612428 5.43227096588983 0 663607.78139869 1249173.22070021 1.88239688520125 0.346521168958829 +M249T518 249 249 249 518.477 517.476 519.222 21 0 4 2 0 0 0 0 6 5 1 0 3 [M+K+CF3COOH]+ 76.0392 [M+Na+CF3COOH]+ 92.0131 [M+H+CF3COOH]+ 113.994 109 2.31823419004349 1.21396752716505 1 0 0 NA 172441.570600541 399759.944750974 2.31823419004349 0 103684.334586317 125869.415263505 1.21396752716505 0.523660436197032 +M251T497 251 250.986111301659 251.030618888642 497.316 496.644 501.184 47 0 10 0 8 8 8 8 4 1 0 0 0 [59][M]+ 60 2.17436148252183 0.119171520171765 1 0 0 NA 785054.058919157 1706991.30741124 2.17436148252183 0 867831.281967992 103420.773124737 0.119171520171765 0.0548075934612075 +M258.0991T1014 258.099075244352 258.03777823318 258.187946503497 1013.74 1012.75 1014.62 56 0 5 6 4 4 7 6 3 3 8 7 3 [M+K]+ 219.134 46 1.3373184078157 0.995751274819912 1 0 0 NA 269455.899387975 360348.334346074 1.3373184078157 0 184654.585920801 183870.039331981 0.995751274819912 0.744588027055063 +M258.9785T290 258.978458878707 258.930267307112 259 289.688 286.205 293.162 55 0 6 1 8 8 8 6 8 5 1 0 3 115 1.83069158976474 0.947640958947345 1 0 0 NA 958603.492559763 1754907.35174826 1.83069158976474 0 402386.079794745 381317.530523755 0.947640958947345 0.517640963800531 +M258.9719T299 258.971895209865 258.875 259 298.655 294.08 299.429 58 0 8 1 8 8 8 8 7 6 0 0 4 2093 0.882584642719328 0.560993680788016 1 0 0 NA 1125640.39568259 993472.926453961 0.882584642719328 0 928988.090511354 521156.448304195 0.560993680788016 0.635625925984324 +M261T332 261 260.949658324131 261.006354887013 331.604 330.655 332.32 62 0 10 0 8 8 8 8 8 8 0 0 4 [62][M]+ 73 1.1415587719861 0.135585171004753 1 0 0 NA 1219412.5710074 1392031.11710362 1.1415587719861 0 1342725.31856483 182053.641930024 0.135585171004753 0.118771958423884 +M260.9747T281 260.974692044432 260.890821292212 261 281.081 278.123 285.313 45 0 5 0 3 2 7 6 8 5 0 0 3 64 3.42315359223167 0.996069055986763 1 0 0 NA 1030376.43930643 3527136.80956269 3.42315359223167 0 325091.604479361 323813.687582979 0.996069055986763 0.290979948503389 +M261.0824T907 261.082434158776 261 261.144181210233 906.924 906.024 907.593 77 0 8 6 7 7 8 8 8 8 6 7 4 [M+H-CH4]+ 276.104 44 0.539767670953639 0.570986833093492 1 0 0 NA 797406.374864294 430414.181764084 0.539767670953639 0 601541.129440954 343472.064474972 0.570986833093492 1.05783814744721 +M261.0818T733 261.081760869705 261.035108747525 261.125 733.353 732.428 733.821 74 0 9 6 8 6 7 6 5 8 8 7 4 41 0.500827617781177 0.399373584900738 1 0 0 NA 589082.403165357 295028.736654116 0.500827617781177 0 563590.071014118 225082.98707537 0.399373584900738 0.797427239875645 +M262.069T907 262.068991100231 262.011919595055 262.143225298083 906.928 906.467 907.392 23 0 1 2 4 2 1 4 2 1 5 0 1 44 4.42746198391399 2.64575131106459 1 0 0 NA 137079.657450907 606914.972131842 4.42746198391399 0 10664.4464341333 28215.4731348863 2.64575131106459 0.597577420354421 +M263T324 263 262.964923882551 263.010361123349 323.607 322.662 324.554 67 0 10 8 8 3 1 8 8 7 8 2 4 [63][M]+ 32 1.32319397247136 0.150976679370746 1 0 0 NA 3879050.53846496 5132736.29140861 1.32319397247136 0 4211856.95457467 635892.176986268 0.150976679370746 0.114100186753998 +M263T318 263 262.96516193031 263 318.24 317.478 318.932 42 0 10 8 2 0 0 0 7 4 7 0 4 [64][M]+ 8 3.06570816788018 0.126285954534916 1 0 0 NA 6311928.63118059 19350531.1596871 3.06570816788018 0 10292359.5370653 1299780.44855485 0.126285954534916 0.041193077624945 +M263.125T966 263.125 263.084471254232 263.125 966.0445 965.5 966.513 86 0 10 8 8 8 8 8 8 8 8 8 4 [65][M]+ [M+H-H20]+ 280.124 72 0.310544626931304 0.128643293398183 1 0 0 NA 4104314.94242594 1274572.95260424 0.310544626931304 0 3907374.85616193 502657.570037923 0.128643293398183 0.414250585074977 +M263.0985T907 263.098497518809 263 263.183245322418 907.383 906.919 907.852 57 0 8 6 5 5 5 4 7 6 8 0 3 [M+H-CH2]+ 276.104 44 0.962440493770067 0.564748635104532 1 0 0 NA 421072.327619092 405257.05890663 0.962440493770067 0 428993.378098721 242273.424750135 0.564748635104532 0.586788106651978 +M263.1146T751 263.1145559975 263.058617166971 263.14198645412 751.285 750.539 751.803 42 0 4 3 3 7 6 7 4 1 3 3 1 [M+H-H20]+ 280.119 214 2.43190935737396 1.32077440037408 1 0 0 NA 318321.459802945 774128.93674772 2.43190935737396 0 131453.270544037 173620.114580013 1.32077440037408 0.543101820949566 +M264T324 264 263.908977536468 264.01231441989 323.789 322.185 326.298 39 0 7 6 5 1 1 4 3 3 8 1 0 [63][M+1]+ 32 1.65380284061686 0.80707810255358 1 0 0 NA 647933.056464353 1071553.52931031 1.65380284061686 0 467743.432112305 377505.481671099 0.80707810255358 0.488013493949824 +M263.9896T318 263.989624322984 263.950338375248 264 318.28 317.866 318.932 23 0 10 7 0 0 0 0 3 0 3 0 0 [64][M+1]+ 8 3.29341467912074 0.146917383248981 1 0 0 NA 1062879.99517696 3500504.57825959 3.29341467912074 0 1719972.70370998 252693.888888745 0.146917383248981 0.0446094396130535 +M264.1101T966 264.11010426281 264 264.163291411057 966.041 965.375 966.534 72 0 9 5 7 8 7 7 7 7 7 6 2 [65][M+1]+ 72 0.565269717055994 0.432203565955459 1 0 0 NA 813929.325595999 460089.599583226 0.565269717055994 0 730514.292492019 315730.88219648 0.432203565955459 0.764597063869682 +M265.125T1032 265.125 265.125 265.193057548138 1031.97 1031.4 1032.44 85 0 10 7 8 8 8 8 8 8 8 8 4 [66][M]+ 82 0.615261725161432 0.12870278124534 1 0 0 NA 2022337.63448775 1244266.94185382 0.615261725161432 0 1960771.89843619 252356.796716442 0.12870278124534 0.209183792818529 +M266T228 266 265.931314647981 266.036681486938 227.682 226.876 228.827 31 0 4 0 1 1 1 0 8 5 3 8 0 299 1.83415009177429 1.4836249353011 1 0 0 NA 147773.852500095 271039.425124889 1.83415009177429 0 72116.7761780267 106994.247391249 1.4836249353011 0.808889600668338 +M266.125T1032 266.125 266.03940126428 266.205796269564 1031.97 1031.18 1032.92 74 0 10 6 6 7 7 7 7 5 7 8 4 [66][M+1]+ 82 0.799371915405185 0.196674701061234 1 0 0 NA 373595.89418492 298642.065522112 0.799371915405185 0 372481.902467329 73257.7668184816 0.196674701061234 0.246036541028019 +M270.0917T690 270.091697084731 270.019430012578 270.146328365381 689.835 684.648 690.389 45 0 7 0 6 8 6 8 0 1 1 7 0 166 1.6506023126115 0.749251732444559 1 0 0 NA 565119.825871525 932788.091486146 1.6506023126115 0 193754.420813274 145170.835463138 0.749251732444559 0.453926258748015 +M270.9172T296 270.917168711119 270.875 270.988219736535 296.309 295.413 296.84 84 0 10 8 8 8 8 8 6 8 8 8 4 [68][M]+ 21 0.853654325655705 0.101569018101259 1 0 0 NA 7872100.47590206 6720052.62325013 0.853654325655705 0 9491473.23322922 964039.616633471 0.101569018101259 0.118981436687786 +M270.8818T399 270.881820484272 270.875 270.932632657831 399.449 398.218 400.415 85 0 10 8 8 8 8 8 8 8 7 8 4 [69][M]+ 4 1.00536036232347 0.10555800777459 1 0 0 NA 38980057.7641178 39189004.9971233 1.00536036232347 0 47817199.2181884 5047488.28683266 0.10555800777459 0.10499519548457 +M270.9182T315 270.918229966052 270.875 270.97910455509 315.112 314.208 316.167 78 0 10 8 8 7 8 7 3 7 8 8 4 [70][M]+ 14 1.54485755220737 0.118836083354186 1 0 0 NA 2129208.43961951 3289323.73816989 1.54485755220737 0 3262860.9139814 387745.611547008 0.118836083354186 0.0769236511058165 +M271.9012T399 271.901203801499 271.875 271.955346714262 399.328 398.639 400.415 86 0 10 8 8 8 8 8 8 8 8 8 4 [69][M+1]+ 4 0.977363109851578 0.0836138302704791 1 0 0 NA 6985894.476804 6827755.55094412 0.977363109851578 0 9134134.59122527 763739.979378422 0.0836138302704791 0.085550425862888 +M271.9253T296 271.925289296369 271.875 272 296.309 295.413 297.294 82 0 10 8 7 7 8 7 8 8 7 8 4 [68][M+1]+ 21 0.8584714328566 0.124860899407866 1 0 0 NA 1474453.18097841 1265775.93495451 0.8584714328566 0 1801568.00958463 224945.402021176 0.124860899407866 0.145445607889812 +M271.9299T315 271.92986356102 271.875 272.011049548552 315.1155 314.669 316.167 24 0 9 7 2 1 0 0 0 0 3 2 0 [70][M+1]+ 14 2.6931748359093 0.454357164669043 1 0 0 NA 220237.046926112 593136.872716381 2.6931748359093 0 484544.835338774 220156.417539554 0.454357164669043 0.168706895152478 +M272.9259T399 272.925932163691 272.841712074679 272.982493061059 399.0965 398.204 400.415 68 0 6 7 8 7 7 6 5 6 7 6 3 [72][M]+ 4 1.48198423184943 0.907428753078115 1 0 0 NA 1487530.44710465 2204496.66700503 1.48198423184943 0 881343.550808426 799756.479343529 0.907428753078115 0.612306618097882 +M273.0727T503 273.072676824248 273.01556143176 273.159046043761 503.3395 502.601 504.184 62 0 8 0 4 6 7 7 8 7 4 8 3 [75][M]+ 95 0.861473210265424 0.594823294055594 1 0 0 NA 378353.819474264 325941.679478679 0.861473210265424 0 338517.043174396 201357.822714954 0.594823294055594 0.690472189927213 +M273.125T994 273.125 273.116354891388 273.173786185274 994.4715 993.937 994.985 26 0 8 3 0 0 0 0 0 0 7 8 0 [76][M]+ [M+H-CH4]+ 288.153 118 2.19497484452061 0.576616211452145 1 0 0 NA 274998.724409375 603615.282353834 2.19497484452061 0 272637.937251098 157207.454475856 0.576616211452145 0.262698323350526 +M274.125T729 274.125 274.11186083916 274.161347913892 729.145 728.662 729.638 41 0 10 0 7 8 7 8 1 0 0 0 0 [77][M]+ 2872 1.90970776825904 0.132123937599538 1 0 0 NA 1269225.35180787 2423849.5140188 1.90970776825904 0 1287547.06185453 170115.787656936 0.132123937599538 0.0691854218721574 +M275.1144T678 275.114406855616 275.058950239319 275.125 677.889 676.519 679.725 82 0 10 6 7 8 8 8 8 8 8 8 3 43 0.399030973951079 0.18086032921923 1 0 0 NA 1346675.61836498 537365.28359235 0.399030973951079 0 1474599.2271304 266696.501685227 0.18086032921923 0.453248847898719 +M275.1112T687 275.111218558936 275.028122293342 275.152890912769 687.378 686.505 687.962 67 0 8 6 6 3 6 6 7 6 7 8 4 1159 0.811690518367323 0.577709813798974 1 0 0 NA 642530.549459769 521535.954757841 0.811690518367323 0 623896.930564452 360431.379586141 0.577709813798974 0.711736555653021 +M275.1196T490 275.119629217315 275.06396572645 275.125 489.916 488.977 490.951 73 0 10 6 7 5 8 7 5 8 8 5 4 5318 0.715179571438443 0.221358911882729 1 0 0 NA 656964.257072659 469847.415823599 0.715179571438443 0 796247.411275759 176256.460549442 0.221358911882729 0.309515149373617 +M275.1164T485 275.11641909659 275.08448870333 275.125 485.089 484.438 486.095 46 0 5 3 3 4 4 7 3 5 5 3 4 195 1.11390362083872 1.2129461789104 1 0 0 NA 378629.298392377 421756.546434892 1.11390362083872 0 324695.843934613 393838.583208576 1.2129461789104 1.08891483627381 +M275.1139T716 275.113917871648 275.071111354208 275.129906524327 716.0885 715.487 716.688 50 0 8 4 2 4 8 4 7 4 7 0 2 175 1.12365304509354 0.562690048301123 1 0 0 NA 368142.322160758 413664.241323742 1.12365304509354 0 470311.882677297 264639.815980281 0.562690048301123 0.500768498566461 +M275.1094T402 275.109406743415 275.061765495096 275.125 402.426 401.434 403.675 39 0 5 2 4 6 3 7 3 4 1 0 4 7575 1.20124907240509 1.2065306209754 1 0 0 NA 393260.274021428 472403.539382013 1.20124907240509 0 302635.896460529 365139.476085969 1.2065306209754 1.00439671396352 +M275.0786T907 275.07855326844 275.032324655293 275.125 906.928 905.573 907.853 34 0 4 2 5 4 4 3 4 3 2 1 2 44 1.57409213056233 1.36337293151854 1 0 0 NA 182691.85757275 287573.81532308 1.57409213056233 0 157814.254069018 215159.682205489 1.36337293151854 0.866132867986249 +M275.1031T475 275.103089361586 275.05866474825 275.125 475.289 474.317 476.444 28 0 3 0 0 2 3 5 0 2 7 2 4 8766 2.53547531410218 1.95185618311297 1 0 0 NA 458806.416497093 1163292.34298006 2.53547531410218 0 100912.464530996 196966.617847992 1.95185618311297 0.769818649882666 +M275.1069T467 275.106904524531 275.050557867323 275.125 466.897 466.424 467.718 32 0 3 0 1 2 6 4 0 4 5 3 4 355 7.36192686867153 1.56612234626355 1 0 0 NA 30665954.6973956 225760515.840221 7.36192686867153 0 85331.2967698636 133639.25070693 1.56612234626355 0.212732668254032 +M276.125T678 276.125 276.090183614018 276.139324595972 677.8875 676.516 679.725 62 0 7 2 8 5 5 5 6 8 6 5 4 43 0.836594519574017 0.800883322466173 1 0 0 NA 725937.931947471 607315.69541815 0.836594519574017 0 531302.854393719 425511.595262603 0.800883322466173 0.957313613378645 +M276.125T687 276.125 276.0862319747 276.167373125202 687.301 686.394 687.94 45 0 8 3 3 1 5 2 5 5 5 4 4 1159 1.22077080166622 0.688205235099704 1 0 0 NA 274273.263907557 334824.792256039 1.22077080166622 0 429913.708592606 295868.86489456 0.688205235099704 0.563746474080455 +M276.125T787 276.125 276.11475320879 276.148697067125 787.3325 786.887 787.644 28 0 8 0 2 8 2 8 0 0 0 0 0 30 3.90730828277657 0.557763502113201 1 0 0 NA 716152.650640101 2798229.18357846 3.90730828277657 0 625998.576787766 349159.158507024 0.557763502113201 0.142748782984907 +M276.125T766 276.125 276.125 276.197879093583 766.3325 766.207 766.829 22 0 8 0 0 8 0 6 0 0 0 0 0 22 6.04321061620826 0.671855151467701 1 0 0 NA 1010362.80345307 6105835.22004952 6.04321061620826 0 540608.954067201 363210.910719615 0.671855151467701 0.111175200425043 +M277.074T528 277.074018603078 277.008313725619 277.115635447137 528.137 526.986 529.105 53 0 10 0 6 5 8 6 7 7 1 1 2 [78][M]+ 257 0.95187790021693 0.142867524686577 1 0 0 NA 362026.971948722 344605.473880442 0.95187790021693 0 552669.781315688 78958.5636256441 0.142867524686577 0.15009017926986 +M277.125T678 277.125 277.107015402301 277.125 677.886 676.238 678.351 86 0 10 8 8 8 8 8 8 8 8 8 4 [79][M]+ [M+H]+ 276.121 43 0.323654199462065 0.103854532405306 1 0 0 NA 5886669.30687603 1905245.24201487 0.323654199462065 0 6036884.11782463 626957.777241697 0.103854532405306 0.32088115209974 +M277.125T687 277.125 277.110234691813 277.125 687.3575 686.464 687.81 82 0 9 8 8 8 7 8 6 8 8 8 4 [80][M]+ 1166 0.465791950312029 0.419435833791966 1 0 0 NA 3444365.60166059 1604357.77118515 0.465791950312029 0 3067401.68535794 1286578.18347299 0.419435833791966 0.900478923070676 +M277.125T759 277.125 277.100716791343 277.125 759.0075 758.441 759.407 84 0 10 8 8 8 8 7 7 8 8 8 4 [81][M]+ [M+H-H20]+ 294.131 90 0.383976673761504 0.115429228524955 1 0 0 NA 2747979.10834898 1055159.87758995 0.383976673761504 0 2794060.50643738 322516.248710112 0.115429228524955 0.300615210278764 +M277.125T781 277.125 277.1214036349 277.13877523029 781.0465 780.436 781.72 84 0 10 7 8 8 8 7 8 8 8 8 4 [82][M]+ [M+H-H20]+ 294.134 58 0.650337596122111 0.118754244119673 1 0 0 NA 3399625.08665046 2210904.00656868 0.650337596122111 0 3414944.75605624 405539.183215901 0.118754244119673 0.182603996490117 +M277.125T771 277.125 277.114897737968 277.125 770.6735 770.198 771.155 86 0 10 8 8 8 8 8 8 8 8 8 4 [83][M]+ [M+H-H20]+ 294.123 53 0.398122117737576 0.11894635833852 1 0 0 NA 5278214.26697261 2101373.84183983 0.398122117737576 0 5358188.91274834 637337.058461248 0.11894635833852 0.298768526135802 +M277.125T765 277.125 277.125 277.134924673297 764.8645 764.078 765.761 76 0 9 5 8 8 7 7 6 8 7 8 3 [84][M]+ 71 0.74880406524807 0.40582897808159 1 0 0 NA 2078960.64003828 1556734.17875139 0.74880406524807 0 1813711.98181184 736056.880113034 0.40582897808159 0.541969517683031 +M277.125T733 277.125 277.083682196637 277.154646389515 733.354 731.985 734.729 61 0 7 7 7 4 5 4 5 8 7 4 3 [3M+H]+ 92.0345 41 2.27119995779039 0.60414853151037 1 0 0 NA 944922.592920069 2146108.15315524 2.27119995779039 0 571519.588498419 345282.720120731 0.60414853151037 0.266004113569171 +M278.125T678 278.125 278.083629074547 278.125 677.886 676.702 678.36 75 0 9 4 7 8 8 8 7 8 6 6 4 [79][M+1]+ 2410 0.656180029399568 0.394556978961436 1 0 0 NA 1063207.8299455 697655.745111488 0.656180029399568 0 1084574.14535606 427926.298251367 0.394556978961436 0.601293793294002 +M278.125T687 278.125 278.04570343266 278.14067718005 687.352 686.464 687.879 56 0 7 6 3 3 5 5 5 6 5 8 3 [80][M+1]+ 1160 1.02895492469746 0.840747619708332 1 0 0 NA 506171.013017464 520827.15658342 1.02895492469746 0 490177.387063912 412115.471408834 0.840747619708332 0.817088872921753 +M278.125T771 278.125 278.061801439697 278.125 770.671 770.197 771.155 66 0 6 4 4 6 7 5 7 8 8 8 3 [83][M+1]+ 53 1.07503165584119 1.09872217377479 1 0 0 NA 880289.096678065 946338.645220764 1.07503165584119 0 648762.711449136 712809.976587421 1.09872217377479 1.02203704216976 +M278.1144T759 278.11436200326 278.073290377091 278.147009645522 759.011 758.153 759.456 53 0 7 3 5 2 6 2 4 6 7 7 4 [81][M+1]+ 90 3.85797646870904 0.635228555901129 1 0 0 NA 680745.085775664 2626298.52211183 3.85797646870904 0 409124.8384037 259887.780282465 0.635228555901129 0.16465329974231 +M278.118T781 278.118041039424 278.069180529202 278.14302042226 781.067 780.436 781.569 57 0 8 0 4 3 8 6 8 4 5 8 3 [82][M+1]+ 58 1.22074061882594 0.649770173719727 1 0 0 NA 602384.131690569 735354.777690871 1.22074061882594 0 546698.835134358 355228.597077624 0.649770173719727 0.532275377503741 +M278.1591T849 278.159127255684 278.125 278.200056883984 849.0095 848.457 849.6 32 0 10 0 2 8 3 8 0 0 1 0 0 31 4.43443171008453 0.134631717308596 1 0 0 NA 493029.115410559 2186303.94337151 4.43443171008453 0 560607.61024871 75475.5653040521 0.134631717308596 0.0303605345871996 +M278.125T765 278.125 278.084751172923 278.125 764.6755 764.136 765.349 22 0 3 0 1 1 1 2 4 0 1 6 3 [84][M+1]+ 71 3.05051543007585 1.41428097356183 1 0 0 NA 228894.206656309 698245.309260041 3.05051543007585 0 105938.215314192 149826.402291958 1.41428097356183 0.463620331048994 +M279T282 279 278.971761038289 279.029074120693 281.683 275.781 282.159 33 0 7 4 2 4 1 0 8 4 0 0 3 [85][M]+ [M+H+HCOOH]+ 231.991 [M+H+HCOOH]+ 231.991 64 2.0636069655348 0.787705781653817 1 0 0 NA 676356.38257896 1395733.74227386 2.0636069655348 0 545117.309048225 429392.056016857 0.787705781653817 0.381713085296588 +M279.125T907 279.125 279.125 279.125 906.925 906.461 907.392 86 0 10 8 8 8 8 8 8 8 8 8 4 [86][M]+ [M+H-CO2]+ 322.109 44 0.316362389851307 0.13421448500551 1 0 0 NA 7752326.32417388 2452544.48282285 0.316362389851307 0 7666991.77123448 1029021.35211772 0.13421448500551 0.424242859805781 +M279.125T733 279.125 279.125 279.125 733.354 732.436 733.809 86 0 10 8 8 8 8 8 8 8 8 8 4 [87][M]+ [M+Na+NH3]+ 239.119 41 0.268239338021338 0.118638974594947 1 0 0 NA 8564432.42225787 2297317.68347493 0.268239338021338 0 8730694.0956281 1035800.59500748 0.118638974594947 0.442287754920979 +M279.125T746 279.125 279.109544606006 279.15914091979 746.178 745.621 746.957 44 0 4 0 6 2 4 6 4 5 2 8 3 201 1.47254157848032 1.72634484404525 1 0 0 NA 832500.21064233 1225891.17426446 1.47254157848032 0 288560.434761677 498154.818746278 1.72634484404525 1.17235728299561 +M279.1173T619 279.11730359664 279.078911540978 279.138647999707 619.22 618.466 620.444 27 0 1 0 5 3 6 3 3 3 0 1 2 272 6.38509271148988 2.44948974278318 1 0 0 NA 648491.293986019 4140677.03469477 6.38509271148988 0 23725.4187863547 58115.1699604111 2.44948974278318 0.383626339266047 +M280.125T907 280.125 280.063062588392 280.158437873997 906.9235 906.461 907.391 80 0 7 8 8 7 8 6 8 8 8 8 4 [86][M+1]+ 44 0.652690505320518 0.98560155259205 0 0 0 NA 2201930.30247316 1437179.00180177 0.652690505320518 0 1038724.2379733 1023768.22166148 0.98560155259205 1.51005958345916 +M280.125T733 280.125 280.078321735571 280.170390806052 733.353 732.436 733.823 84 0 10 8 8 8 8 8 7 8 7 8 4 [87][M+1]+ 41 0.330075562982662 0.127908680516637 1 0 0 NA 1767134.47159718 583287.905578508 0.330075562982662 0 1839464.98345099 235283.538889773 0.127908680516637 0.387513329859429 +M280.1743T877 280.174317922044 280.125 280.25 876.9055 876.782 877.436 28 0 2 5 3 4 3 3 2 1 1 4 0 231 2.27730719908899 2.01026207161004 1 0 0 NA 168345.438431479 383374.2788738 2.27730719908899 0 43774.2786372172 87997.7720564876 2.01026207161004 0.882736449616559 +M281.125T966 281.125 281.108679529577 281.172879631841 966.0305 965.204 966.545 84 0 9 8 7 8 8 8 8 8 8 8 4 [M+H]+ 280.124 72 0.357549845657599 0.398021906222807 1 0 0 NA 1210782.07250353 432914.943148624 0.357549845657599 0 1106207.12949903 440294.670360463 0.398021906222807 1.11319277873208 +M281.125T751 281.125 281.125 281.192552035835 751.284 750.512 752.076 72 0 9 7 6 8 8 8 8 5 5 5 3 [88][M]+ [M+Na+NaCOOH]+ 190.157 [M+K+NH3]+ 225.135 [M+Na+NH3]+ 241.109 [M+H+NH3]+ 263.09 [M+H]+ 280.119 214 0.644826947901946 0.414353118422786 1 0 0 NA 526761.348100229 339669.912368185 0.644826947901946 0 517319.928404179 214353.125556524 0.414353118422786 0.642580338447323 +M281.1154T907 281.115357580779 281.051941099957 281.160481337468 906.923 906.022 907.385 22 0 1 0 2 0 3 5 3 4 4 0 0 [86][M+2]+ 44 3.96101549664323 2.44948974278318 1 0 0 NA 441696.856666283 1749568.09407375 3.96101549664323 0 17408.1242397465 42641.0217663543 2.44948974278318 0.618399434402366 +M282.1752T966 282.17518689143 282.125 282.231758940146 965.647 959.789 966.534 35 0 1 2 4 4 4 6 3 3 2 3 0 72 2.84358948680258 2.44948974278318 1 0 0 NA 944606.736293332 2686073.78448662 2.84358948680258 0 40199.0819348168 98467.2388686344 2.44948974278318 0.861407651896145 +M282.125T725 282.125 282.093569599707 282.14576940089 725.439 719.777 725.953 25 0 2 0 0 8 4 7 1 1 0 0 0 171 2.53009016826955 1.95203867135942 1 0 0 NA 164289.181166477 415666.442022358 2.53009016826955 0 28427.4563094763 55491.4940444781 1.95203867135942 0.771529290078429 +M283.1513T1032 283.151349047168 283.125 283.218934974316 1031.965 1031.39 1032.48 74 0 8 6 7 8 6 8 6 7 7 7 4 [M+Na]+ 260.165 82 0.702754209802511 0.612035152770813 1 0 0 NA 907306.699777017 637613.602850322 0.702754209802511 0 741657.867890452 453920.686478008 0.612035152770813 0.87090926562049 +M284.9941T526 284.994077339517 284.930547069444 285.035765922312 525.53 524.644 526.351 43 0 8 5 4 0 0 4 2 5 3 8 4 1742 2.24329956031138 0.577265359791375 1 0 0 NA 1257531.47686446 2821019.80912776 2.24329956031138 0 1051092.02369463 606759.015231923 0.577265359791375 0.257328700100689 +M285T337 285 284.976497937046 285.038542741566 337.402 330.714 338.069 31 0 1 0 4 2 6 6 3 2 0 6 0 [M+K]+ 246.035 [2M+Na+2K]3+ 377.037 87 2.98310161699523 2.64575131106459 1 0 0 NA 389819.6600038 1162871.65809387 2.98310161699523 0 21845.7012238184 57798.2926540429 2.64575131106459 0.886912901656215 +M285T317 285 284.962468677462 285.068492362489 317.064 316.072 317.901 27 0 1 0 1 5 6 6 5 2 0 0 1 [M+K]+ 246.04 [M+Na]+ 262.014 99 2.88931284844764 2.64575131106459 1 0 0 NA 499212.961650212 1442382.42420756 2.88931284844764 0 18607.0790381103 49229.7037601627 2.64575131106459 0.915702608143001 +M285.2266T1030 285.226591203974 285.177768299631 285.277967126831 1029.675 1028.9 1031.06 26 0 1 3 2 4 3 5 2 4 1 1 0 52 5.06077529735533 2.44948974278318 1 0 0 NA 6232873.88357729 31543174.1815391 5.06077529735533 0 51731.6769441883 126716.212051762 2.44948974278318 0.484014720839954 +M286.125T774 286.125 286.125 286.168071246639 773.935 773.472 774.43 50 0 10 0 8 8 8 8 2 2 0 0 4 [89][M]+ [M+H-CH4]+ 301.153 5 4.35109860233572 0.157538604295025 1 0 0 NA 4655676.63414732 20257308.0957655 4.35109860233572 0 6548913.08751473 1031706.6274565 0.157538604295025 0.0362066270367803 +M286.961T355 286.960989362051 286.875 287 355.32 354.27 355.775 86 0 10 8 8 8 8 8 8 8 8 8 4 9 0.334849718212061 0.0950913176285399 1 0 0 NA 41130863.0689985 13772657.908473 0.334849718212061 0 43664298.0376769 4152095.63372796 0.0950913176285399 0.283982074514748 +M286.9892T280 286.98915463595 286.914243160367 287 279.8345 278.787 280.816 86 0 10 8 8 8 8 8 8 8 8 8 4 35 0.255947641681716 0.0919428825053089 1 0 0 NA 8750238.00509215 2239602.78155706 0.255947641681716 0 9213084.8889636 847077.581457418 0.0919428825053089 0.359225355237476 +M286.9842T294 286.984159486602 286.91969383477 287.003767740674 294.499 290.412 297.036 83 0 10 8 7 8 7 8 5 8 7 7 4 55 0.52950221027002 0.0954820002844234 1 0 0 NA 2358472.45470889 1248816.37762932 0.52950221027002 0 2582978.79458346 246627.981999077 0.0954820002844234 0.180324082567535 +M287.125T774 287.125 287.095236286113 287.157104215179 773.963 773.45 774.389 31 0 10 0 1 8 4 8 0 0 0 0 0 [89][M+1]+ 5 4.54722817410439 0.134405980814655 1 0 0 NA 992875.322713206 4514830.64081447 4.54722817410439 0 1459729.27327063 196196.344697802 0.134405980814655 0.0295577823826989 +M287.1927T1032 287.192708880352 287.142349398032 287.261416908674 1032.495 1031.87 1032.89 26 0 6 0 0 0 0 2 2 2 8 6 0 [90][M]+ 82 2.21683500014997 0.981605855332986 1 0 0 NA 192405.853871119 426532.031095237 2.21683500014997 0 164225.682167076 161204.891211256 0.981605855332986 0.442796083274841 +M287.9435T355 287.943487395885 287.875 288 355.319 354.296 355.803 86 0 10 8 8 8 8 8 8 8 8 8 4 [91][M]+ 9 0.34411006324815 0.0963525567208318 1 0 0 NA 7090890.75897329 2440046.86755603 0.34411006324815 0 7825324.38514994 753990.011679068 0.0963525567208318 0.28000505364863 +M287.9537T280 287.953733519157 287.890375386231 288.002550828967 279.8995 278.787 280.382 82 0 9 7 7 8 8 8 8 8 8 7 4 [M+Na]+ 264.968 [M+H-C6H8O6]+ 462.971 [M+3Na-H]2+ 507.954 35 0.40005123233441 0.407370445705893 1 0 0 NA 1486384.99667579 594630.149643526 0.40005123233441 0 1425865.46647471 580855.450594443 0.407370445705893 1.01829569010142 +M287.9478T294 287.947791614311 287.918498616562 288.002147844069 294.2795 293.669 295.859 22 0 2 3 3 4 1 3 0 1 5 0 0 55 3.95299791233216 1.98291988102198 1 0 0 NA 560016.082058333 2213742.40324903 3.95299791233216 0 55308.890963286 109673.099488376 1.98291988102198 0.501624317795833 +M288.9463T355 288.946285405267 288.860644812669 288.997890042446 354.881 353.996 355.771 67 0 6 7 6 6 7 8 8 8 4 5 2 [91][M+1]+ 9 1.12797028620221 1.2876417862677 1 0 0 NA 2508973.81921623 2830047.91693518 1.12797028620221 0 959446.327075297 1235423.18242322 1.2876417862677 1.14155647716847 +M289.0124T594 289.012379367936 289 289.079834236509 593.8 592.956 595.705 41 0 9 0 5 6 2 5 6 8 0 0 0 [93][M]+ 4568 2.38674949354248 0.417985756651209 1 0 0 NA 309050.459138366 737626.026827566 2.38674949354248 0 302180.923875498 126307.322111662 0.417985756651209 0.175127619292305 +M289.1105T550 289.110489238458 289.044286227775 289.137647271479 549.725 548.739 551.535 71 0 8 5 6 5 8 6 7 8 8 7 3 [M+H-H20]+ 306.115 209 0.785082816437075 0.568561626910518 1 0 0 NA 539661.970452015 423679.33968645 0.785082816437075 0 466884.232742109 265452.458946723 0.568561626910518 0.724205924530114 +M289.1126T573 289.112557661987 289.071429330067 289.130509869888 573.464 572.392 574.669 57 0 9 1 6 4 5 4 7 7 5 5 4 [M+H-H20]+ 306.131 9793 0.879131779909003 0.416295710611568 1 0 0 NA 257335.090923349 226231.456516489 0.879131779909003 0 311540.034463116 129692.780030775 0.416295710611568 0.473530499209866 +M291.0721T518 291.072078094521 291.030071354888 291.114278603453 518.2185 517.531 518.943 28 0 6 2 0 0 0 0 8 7 1 0 4 [94][M]+ 109 2.27276726993179 1.29980544776357 1 0 0 NA 892829.220176582 2029193.02925606 2.27276726993179 0 376313.05477065 489133.758655442 1.29980544776357 0.571904332203174 +M291.125T503 291.125 291.125 291.13385696639 503.414 502.601 504.184 83 0 10 5 8 8 8 8 8 8 8 8 4 [95][M]+ [M+H-H20]+ 308.138 95 0.51552580905204 0.133904285800646 1 0 0 NA 2037646.45760731 1050459.33862003 0.51552580905204 0 2088905.40480627 279713.386335692 0.133904285800646 0.259743127210007 +M292.125T503 292.125 292.082000772282 292.186676821276 503.41 502.507 504.306 67 0 10 0 6 6 8 6 7 7 6 7 4 [95][M+1]+ 95 0.739542127059765 0.14574079172802 1 0 0 NA 360279.282468754 266441.706892508 0.739542127059765 0 414664.286829107 60433.5014638086 0.14574079172802 0.197068951714013 +M293T256 293 292.988436284035 293.052990224994 255.661 254.776 256.342 25 0 3 3 3 4 4 4 0 1 3 0 0 161 1.73929871375239 1.70014056520563 1 0 0 NA 170068.590065926 295800.079951347 1.73929871375239 0 83059.4664218799 141212.768188173 1.70014056520563 0.977486243025918 +M295.1382T759 295.138154665926 295.125 295.186740659626 758.978 758.344 759.505 82 0 10 7 8 8 8 7 8 7 7 8 4 [96][M]+ [M+H]+ 294.131 90 0.426720735658868 0.149119682142232 1 0 0 NA 806942.573119807 344339.128436144 0.426720735658868 0 848858.472321576 126581.505576334 0.149119682142232 0.349454970619103 +M295.1414T781 295.141412842809 295.125 295.193444135354 781.048 780.436 781.638 81 0 10 6 8 8 8 6 8 7 8 8 4 [97][M]+ [M+H]+ 294.134 58 0.690768438224715 0.131525236917724 1 0 0 NA 1409069.51576432 973340.748754572 0.690768438224715 0 1410880.3440363 185566.371511933 0.131525236917724 0.190404236267288 +M295.1404T765 295.1404272318 295.125 295.207672096286 764.857 764.34 765.354 75 0 9 4 8 8 7 7 8 6 6 8 4 [98][M]+ 3333 0.659471961868506 0.419772027417578 1 0 0 NA 817604.273645785 539187.094373261 0.659471961868506 0 809624.283859735 339857.627082306 0.419772027417578 0.636527482121034 +M295.1271T771 295.127108900829 295.125 295.197520177312 770.673 770.198 771.155 84 0 10 8 8 8 8 6 8 8 8 8 4 [99][M]+ [M+H]+ 294.123 53 0.427026782498286 0.144338548569782 1 0 0 NA 1676951.06802135 716103.01898422 0.427026782498286 0 1726484.58762169 249198.279505413 0.144338548569782 0.338008187040028 +M295.1567T431 295.156653396599 295.081882487052 295.195961740292 430.5075 429.799 432.167 30 0 1 0 2 3 5 4 1 5 0 7 2 [100][M]+ [M+H]+ 294.145 145 3.05138540931238 2.44948974278318 1 0 0 NA 786530.546149639 2400007.8324995 3.05138540931238 0 40288.9875957095 98687.4618628091 2.44948974278318 0.802746757360672 +M296.1515T781 296.151473577564 296.121250204308 296.209850128818 781.0205 780.365 781.541 44 0 4 0 4 3 4 6 7 7 1 6 2 [97][M+1]+ 58 1.19555025648738 1.343413506387 1 0 0 NA 205940.829204643 246212.611176836 1.19555025648738 0 129939.519492619 174562.505499821 1.343413506387 1.12367798768582 +M296.1452T771 296.145206968499 296.107067142411 296.191767982661 770.673 769.782 771.567 33 0 5 2 2 2 2 2 4 4 3 6 1 [99][M+1]+ 53 1.52013875385124 1.27751077099138 1 0 0 NA 196134.665804427 298151.906462971 1.52013875385124 0 207712.712951183 265355.228066977 1.27751077099138 0.840390897051231 +M297.1638T421 297.163776482137 297.125 297.215478052816 420.996 420.165 422.561 43 0 4 0 0 7 8 4 8 3 1 8 0 330 1.90700091275094 1.41993044159709 1 0 0 NA 158055.15920756 301411.332873813 1.90700091275094 0 72386.8032589523 102784.225517286 1.41993044159709 0.744588233861286 +M298.2063T548 298.206325906808 298.143301072289 298.278759870206 548.4405 547.269 549.68 28 0 6 1 0 3 1 2 6 3 0 6 0 3301 1.69577154670423 0.896136098280082 1 0 0 NA 87414.980318124 148235.836379185 1.69577154670423 0 124138.923482179 111245.37053401 0.896136098280082 0.528453316734641 +M300.25T877 300.25 300.191551995457 300.281178307359 876.878 875.818 877.885 47 0 7 2 7 5 2 7 5 4 0 8 0 [M+K]+ 261.279 231 1.22385403658796 0.821772526279021 1 0 0 NA 140323.95929323 171736.044011023 1.22385403658796 0 156411.559857922 128534.722683687 0.821772526279021 0.671462855627851 +M301T412 301 301 301 412.4095 411.507 413.473 86 0 10 8 8 8 8 8 8 8 8 8 4 [102][M]+ 40 0.406680078517344 0.117553618418226 1 0 0 NA 6738833.25059769 2740549.23546836 0.406680078517344 0 6992643.43246904 822010.537795177 0.117553618418226 0.289056741718938 +M301T301 301 300.943677433424 301.036619890038 301.374 300.547 302.891 67 0 6 2 6 8 8 8 8 8 8 2 3 51 3.18351582761286 0.996331118857827 1 0 0 NA 1623894.23928619 5169693.01313693 3.18351582761286 0 631937.984639321 629619.479284455 0.996331118857827 0.31296565583747 +M301.0121T266 301.012098775643 300.985016432005 301.054257769908 266.0195 265.336 266.8 32 0 7 0 0 4 7 6 4 4 0 0 0 [M+Na]+ 278.024 67 1.56240143063768 0.746281994692142 1 0 0 NA 201017.334734305 314069.771371852 1.56240143063768 0 231285.646743249 172604.313795214 0.746281994692142 0.477650608901167 +M301.0065T279 301.006531750937 300.94959010329 301.073879953127 279.4685 278.117 282.594 54 0 5 0 6 4 7 6 8 7 0 0 4 [M+K]+ 262.04 35 2.00247463774935 0.975466713285259 1 0 0 NA 738480.272240124 1478788.01563908 2.00247463774935 0 381428.324110541 372070.633674014 0.975466713285259 0.487130620731168 +M301.1395T907 301.13949177574 301.115089737152 301.187293110166 906.92 906.014 907.39 27 0 2 0 4 3 3 2 4 3 4 2 0 44 1.68627934895192 2.01536380491445 1 0 0 NA 80627.2663950478 135960.094284414 1.68627934895192 0 50176.7706519958 101124.447419526 2.01536380491445 1.1951541754734 +M301.1359T733 301.13594385345 301.08753607609 301.195230160073 732.908 732.443 734.712 25 0 2 1 3 1 2 2 0 3 2 7 2 [M+3Na-H]2+ 534.321 41 2.50316800146459 2.01793645265435 1 0 0 NA 105078.155700889 263028.277003379 2.50316800146459 0 37553.9246209209 75781.4334327899 2.01793645265435 0.806153023478114 +M302T412 302 301.954434206299 302.026092581233 412.4025 411.129 413.931 82 0 10 6 7 8 8 8 8 8 8 7 4 [102][M+1]+ 40 0.50318317488014 0.133217976343923 1 0 0 NA 1202754.46266223 605205.809123639 0.50318317488014 0 1276824.73926562 170096.007910823 0.133217976343923 0.264750458668766 +M303T279 303 302.980872958769 303.027247130136 278.589 275.832 279.891 85 0 10 7 8 8 8 8 8 8 8 8 4 [104][M]+ 49 0.601766069186107 0.0759095099050345 1 0 0 NA 5416680.63370728 3259574.61298254 0.601766069186107 0 5745591.12747993 436145.006601716 0.0759095099050345 0.126144549837618 +M303T265 303 302.981151899945 303.004633971622 265.4 264.724 269.103 93 0 10 8 8 8 8 8 8 8 8 8 4 [105][M]+ [M+H]+ 301.996 67 0.49285700480478 0.102563824101027 1 0 0 NA 4046425.27723725 1994309.0423055 0.49285700480478 0 4611605.24415215 472983.869084593 0.102563824101027 0.208100570959019 +M303T299 303 302.957231678709 303.016110670669 299.112 294.514 300.062 75 0 10 5 8 6 8 7 8 8 4 6 4 92 0.894680449513861 0.138239342607471 1 0 0 NA 1301305.56838953 1164252.65088163 0.894680449513861 0 1307687.08414393 180773.802848337 0.138239342607471 0.154512533142515 +M303T358 303 302.937488151982 303.02394234478 357.996 357.002 358.509 79 0 10 6 8 8 8 8 8 8 4 7 4 4279 0.670971440163259 0.119510364159047 1 0 0 NA 1834188.99733152 1230688.43307113 0.670971440163259 0 1914276.69381463 228775.904778962 0.119510364159047 0.178115426388294 +M303T271 303 303 303.003286653532 271.411 269.146 272.164 32 0 9 7 0 0 0 1 2 0 4 8 1 [106][M]+ 37 3.13085286435131 0.407308580394179 1 0 0 NA 971299.805801811 3040996.77913847 3.13085286435131 0 1950247.29010028 794352.455148339 0.407308580394179 0.130095088476338 +M303.9855T279 303.98547487339 303.916703066643 304.02099818537 278.6505 276.442 279.475 64 0 10 2 8 7 8 8 8 7 1 1 4 [104][M+1]+ 49 0.784727225364623 0.129707048368384 1 0 0 NA 862928.839767082 677163.754117535 0.784727225364623 0 965564.496968596 125240.5209111 0.129707048368384 0.165289344087833 +M304T265 304 303.938474187039 304.031787129706 265.32 264.722 269.103 62 0 8 7 5 7 7 8 2 6 7 2 3 [105][M+1]+ 67 0.816668685737816 0.62877336420329 1 0 0 NA 619715.940107015 506102.602337971 0.816668685737816 0 621575.399727905 390830.055192919 0.62877336420329 0.769924664902789 +M303.9675T358 303.967507857603 303.909450140219 304.045574398304 357.998 357.018 358.124 35 0 4 1 4 3 2 5 4 6 0 2 4 4281 2.96134172339449 1.28522217565347 1 0 0 NA 284453.315696119 842363.472128823 2.96134172339449 0 147846.551886033 190015.667077831 1.28522217565347 0.433999955324394 +M303.9778T299 303.97776844269 303.933473590964 304.041291982524 299.126 298.568 299.916 27 0 2 6 4 0 2 0 4 5 4 0 0 92 3.79079144991204 1.83083938421452 1 0 0 NA 974365.319546418 3693615.72242738 3.79079144991204 0 34599.8743819518 63346.8127073524 1.83083938421452 0.482970220969819 +M305.0812T443 305.081195956548 305 305.116170762949 443.158 442.705 443.948 23 0 10 8 0 0 1 0 1 0 3 0 0 18 3.38180543057479 0.110897957174278 1 0 0 NA 1792517.44670433 6061945.23566478 3.38180543057479 0 2281473.90594257 253010.795515451 0.110897957174278 0.032792530336504 +M305.0749T458 305.074883176865 305.036620805577 305.125 457.9585 457.182 458.64 40 0 9 7 4 0 1 4 4 2 8 0 1 [108][M]+ 78 1.94112931429474 0.411819187537099 1 0 0 NA 730597.24852526 1418183.73605547 1.94112931429474 0 692013.516245764 284984.444025021 0.411819187537099 0.212154432218609 +M306.25T701 306.25 306.203282951742 306.296001029491 701.2635 699.677 702.894 56 0 8 5 6 7 2 6 4 6 5 5 2 341 0.861340072198223 0.568092252943499 1 0 0 NA 188650.209874472 162491.985393487 0.861340072198223 0 235533.92858881 133805.00013665 0.568092252943499 0.659544669149866 +M307.125T549 307.125 307.089085497835 307.171248604326 549.4 548.648 550.513 21 0 1 0 0 0 4 0 3 5 2 5 1 [M+K+NH3]+ 251.126 [M+Na+NH3]+ 267.1 [M+H+NH3]+ 289.081 [M+H]+ 306.115 209 2.19743252677048 2.64575131106459 1 0 0 NA 54217.8176071069 119139.995940366 2.19743252677048 0 8556.47370849411 22638.301532338 2.64575131106459 1.20401936297585 +M308.1937T349 308.19371569469 308.132499645651 308.242243443381 349.2555 348.375 350.105 50 0 6 1 2 6 4 8 7 4 2 8 2 178 1.45547761205239 0.90909803835903 1 0 0 NA 317642.791330845 462321.971411874 1.45547761205239 0 167612.004815532 152375.744783225 0.90909803835903 0.624604618326693 +M309.1475T503 309.147450284555 309.112192294934 309.203564429647 503.419 503.068 504.176 23 0 1 0 0 2 3 1 4 3 1 7 1 [M+H]+ 308.138 95 3.58745760529631 2.23606797749979 1 0 0 NA 278418.103676017 998813.143484703 3.58745760529631 0 17922.6156417506 40076.1869095553 2.23606797749979 0.623301575522062 +M309.2582T1062 309.258192012308 309.225287458058 309.314044084228 1062.41 1061.87 1062.98 66 0 9 0 7 6 8 4 7 6 8 8 3 [M+K]+ 270.29 246 0.794957399088617 0.447876544550568 1 0 0 NA 318511.478134858 253203.056237958 0.794957399088617 0 335657.695302694 150333.208723978 0.447876544550568 0.563396912921421 +M310.1069T206 310.106939367327 310.069686090569 310.125 205.663 204.661 208.279 73 0 9 2 8 7 8 6 7 7 8 7 4 [M+H-H20]+ 327.117 112 1.1493639506536 0.402952317214044 1 0 0 NA 967002.276355612 1111437.55664311 1.1493639506536 0 995649.002636181 401199.072744101 0.402952317214044 0.35058722433821 +M311.1585T453 311.158541671946 311.087574429839 311.209301166069 452.8795 451.956 453.69 30 0 1 0 2 2 2 2 6 6 0 7 2 7068 1.73570795134588 2.64575131106459 0 0 0 NA 101742.050099982 176594.48534477 1.73570795134588 0 15689.037946979 41509.2927175618 2.64575131106459 1.52430672971974 +M311.1044T334 311.104398606696 311.05530421946 311.125 333.556 333.15 334.23 21 0 1 1 3 2 0 2 6 4 0 0 2 7362 2.48434274200801 2 1 0 0 NA 197476.263491021 490598.72192278 2.48434274200801 0 12246.6700600441 24493.3401200881 2 0.805041899485844 +M315.0371T545 315.037147382707 315 315.1074899936 545.1675 544.196 546.442 74 0 10 4 8 5 3 8 8 8 8 8 4 [113][M]+ [M+K]+ 276.068 33 1.37855953148318 0.133726302081478 1 0 0 NA 3230494.58289441 4453429.09865387 1.37855953148318 0 3390460.1286552 453393.695359752 0.133726302081478 0.0970043723375535 +M315.0515T480 315.051456892954 315 315.091419011474 479.933 479.127 480.525 41 0 10 4 8 3 0 3 4 3 2 0 4 [114][M]+ 81 2.05315942359162 0.10213171047223 1 0 0 NA 601224.679695296 1234410.11681225 2.05315942359162 0 706383.691291459 72144.1746412846 0.10213171047223 0.0497436824918203 +M315.057T565 315.056951915217 315 315.110384757562 564.952 564.216 565.78 32 0 6 8 0 0 0 1 0 3 2 8 4 227 1.63452717470836 0.921428372928016 1 0 0 NA 218550.619170964 357226.926084277 1.63452717470836 0 170014.90895154 156656.560928722 0.921428372928016 0.563727778397091 +M316.25T548 316.25 316.25 316.293434525981 548.469 547.161 550.516 81 0 10 8 7 8 8 8 8 8 8 8 0 [115][M]+ 3302 0.580909739068667 0.110776720187175 1 0 0 NA 2948571.50487435 1712853.90352187 0.580909739068667 0 3148123.61288551 348738.808579257 0.110776720187175 0.190695236689913 +M317.0076T375 317.007628157189 316.95459121922 317.079276354793 374.948 374.421 375.448 63 0 10 4 6 7 7 5 8 7 2 3 4 [116][M]+ [M+H]+ 316.002 75 1.34546222085352 0.118291858519008 1 0 0 NA 1360230.52105743 1830138.77773466 1.34546222085352 0 1451470.77872634 171697.176001571 0.118291858519008 0.0879191230237349 +M317.0651T256 317.065122819109 317.008972961467 317.124944366544 255.723 255.092 262.412 43 0 8 0 4 6 8 6 5 5 0 0 0 161 1.33380974495147 0.576850422464224 1 0 0 NA 326355.673745756 435296.377962291 1.33380974495147 0 309664.607054282 178630.15940148 0.576850422464224 0.432483286801307 +M317.0263T420 317.026281400318 316.990833542793 317.096320175263 419.524 418.872 421.108 46 0 6 6 4 2 5 2 3 4 4 7 3 10814 1.15132268373731 0.996030592540805 1 0 0 NA 209240.715272956 240903.581855175 1.15132268373731 0 161405.869763199 160765.184099803 0.996030592540805 0.865118534195458 +M317.0695T249 317.069514664975 317.02982146007 317.101828640193 248.541 247.538 249.097 25 0 4 0 3 3 6 6 1 2 0 0 0 7224 2.60340865582618 1.64828392183762 1 0 0 NA 357584.005400787 930937.294845405 2.60340865582618 0 105907.902705719 174566.293225379 1.64828392183762 0.633125313672488 +M317.0223T296 317.022335218173 316.990607209409 317.08059886867 295.7965 294.213 296.33 28 0 3 0 3 4 8 3 1 6 0 0 0 [117][M]+ 21 7.24666496069701 1.46672504819382 1 0 0 NA 3184807.62678633 23079233.8355931 7.24666496069701 0 106647.423935641 156422.44801175 1.46672504819382 0.202400008300197 +M317.0225T290 317.022511962871 317 317.072617460931 289.536 288.99 293.412 30 0 6 0 1 4 1 1 7 6 0 0 4 [M+K]+ 278.051 115 2.34445642198547 1.04365007820955 1 0 0 NA 643236.5292623 1508040.01188464 2.34445642198547 0 188371.486626281 196593.916749966 1.04365007820955 0.445156526870183 +M317.1959T781 317.195926291873 317.143398327233 317.240864922808 781.0085 780.289 781.527 48 0 8 0 3 5 7 4 6 5 0 8 2 58 1.14243094042972 0.562952471104358 1 0 0 NA 259935.400027263 296958.243504122 1.14243094042972 0 291195.184153493 163929.048492897 0.562952471104358 0.492767178462975 +M317.25T548 317.25 317.220912117365 317.309230710232 548.498 547.161 550.516 75 0 9 6 8 8 8 8 8 7 6 7 0 [115][M+1]+ 70 0.717924242160311 0.420774722631122 1 0 0 NA 660000.115772065 473830.082941377 0.717924242160311 0 644592.825559504 271228.367384811 0.420774722631122 0.586099058815685 +M317.1893T771 317.189313260554 317.135568072074 317.25 770.671 770.195 771.6 65 0 9 3 8 3 8 5 6 7 4 8 4 [118][M]+ 53 0.779689358743822 0.428947709316291 1 0 0 NA 490931.524886188 382774.085825639 0.779689358743822 0 488843.292080601 209688.210352608 0.428947709316291 0.550152063133682 +M317.1844T759 317.184422161721 317.125 317.257040936616 759.0265 758.344 764.556 46 0 5 4 5 1 4 1 5 5 6 7 2 90 1.17373045704402 1.39151281412308 1 0 0 NA 247325.179568359 290293.096053265 1.17373045704402 0 170220.156487245 236863.528974038 1.39151281412308 1.18554716355196 +M318.0192T375 318.019230885555 318 318.091544396089 374.9095 374.45 375.448 36 0 6 0 1 5 3 1 8 7 0 1 4 [116][M+1]+ 75 1.89965427782084 1.14295342251697 1 0 0 NA 289863.125965731 550639.727223322 1.89965427782084 0 172282.592958206 196910.979261679 1.14295342251697 0.601663911092334 +M318.2956T578 318.295637968707 318.25 318.344678165371 578.461 577.234 581.29 81 0 10 6 6 8 8 8 8 8 7 8 4 [119][M]+ 245 0.444045042480458 0.134826240496371 1 0 0 NA 484316.968132931 215058.548688594 0.444045042480458 0 512544.484212508 69104.4458935241 0.134826240496371 0.303631901266649 +M319.205T733 319.205002584101 319.125 319.293961360405 732.905 731.991 733.817 66 0 10 3 6 3 7 4 7 7 7 8 4 [121][M]+ 41 0.659620110764885 0.129586231621914 1 0 0 NA 331301.607825253 218533.203250278 0.659620110764885 0 411066.253881051 53268.5267873824 0.129586231621914 0.196455853160159 +M322.125T234 322.125 322.042932021363 322.153580519798 234.465 233.537 235.518 85 0 10 8 8 8 8 8 8 8 8 8 3 [124][M]+ 106 0.767868853277038 0.131760389336359 1 0 0 NA 1036817.89721205 796140.169789327 0.767868853277038 0 1050208.90503571 138375.934212017 0.131760389336359 0.171592308730904 +M323.111T234 323.111021674823 323.066027327633 323.168259752248 234.465 233.911 239.11 33 0 3 2 2 1 6 2 5 4 1 7 0 [124][M+1]+ 106 2.39291292060978 1.85209451301582 1 0 0 NA 456487.616013027 1092335.11445593 2.39291292060978 0 67443.5618603718 124911.850859838 1.85209451301582 0.773991605404452 +M323.125T334 323.125 323.062693725346 323.161158717098 333.5605 332.773 334.202 30 0 4 2 3 3 3 3 2 6 0 0 4 7359 3.07362805522582 1.23839278257548 1 0 0 NA 184266.822021984 566367.673814075 3.07362805522582 0 80443.1040213756 99620.1594280398 1.23839278257548 0.402909122484728 +M324.3023T835 324.302325444699 324.25 324.375 834.604 834.036 835.177 86 0 10 8 8 8 8 8 8 8 8 8 4 8744 0.271686555606372 0.140071607405206 1 0 0 NA 580964.975255008 157840.373054975 0.271686555606372 0 591139.301041244 82801.832097237 0.140071607405206 0.515563264043679 +M325.0932T240 325.093234021288 325.016676868866 325.168539464065 240.183 239.186 245.188 35 0 3 5 1 2 6 4 3 4 3 3 0 [3M+H]+ 108.034 318 2.7385813987968 1.17636274875808 1 0 0 NA 329763.421490655 903083.972097897 2.7385813987968 0 82831.1609234072 97439.492146682 1.17636274875808 0.429551865529692 +M325.2827T1014 325.282686173752 325.212420879954 325.33509605116 1014.485 1013.74 1015.22 38 0 5 1 2 4 0 5 6 7 6 2 0 [127][M]+ 46 1.5009869321671 1.18740384967256 1 0 0 NA 252356.661914425 378784.051778863 1.5009869321671 0 132221.54289842 157000.36904723 1.18740384967256 0.79108207022043 +M326.3165T908 326.316468053338 326.257729637136 326.407453705665 908.3225 907.836 909.234 44 0 7 5 2 5 4 4 7 3 0 5 2 264 1.33949894792883 0.770607216483671 1 0 0 NA 166769.825687525 223388.006054714 1.33949894792883 0 190841.415320799 147063.771850165 0.770607216483671 0.575295126341983 +M328.125T206 328.125 328.107179212186 328.16093629706 205.7385 205.157 207.833 72 0 10 2 7 7 8 7 7 7 7 8 2 [128][M]+ [M+H]+ 327.117 112 0.959566911918568 0.158076434059822 1 0 0 NA 586673.49818649 562952.476959274 0.959566911918568 0 663485.152235854 104881.366917082 0.158076434059822 0.164737270633647 +M329.125T627 329.125 329.101033281402 329.160343625782 626.754 625.659 627.778 63 0 10 6 8 6 1 8 8 6 6 0 4 [129][M]+ [M+Na+NH3]+ 289.12 38 1.46023328324801 0.133672679092829 1 0 0 NA 2305668.50835277 3366813.8960335 1.46023328324801 0 2493785.27139368 333350.95830943 0.133672679092829 0.0915420026555616 +M330.1108T627 330.110783723435 330.06219969175 330.154942860039 626.701 625.629 628.093 47 0 10 1 8 4 0 6 7 5 2 0 4 [129][M+1]+ 38 1.5719414292608 0.148479394910663 1 0 0 NA 464690.611900649 730466.424635179 1.5719414292608 0 533090.580015803 79152.9667533208 0.148479394910663 0.0944560606055694 +M331.1047T438 331.104742286094 331.046032587259 331.125 438.373 437.472 441.87 79 0 10 8 8 8 8 8 7 8 2 8 4 [M+Na]+ 308.119 [2M+Na+2K]3+ 446.209 10 1.89082967492822 0.127008573280573 1 0 0 NA 5234991.80032923 9898477.84406842 1.89082967492822 0 5980463.39878339 759570.123836164 0.127008573280573 0.0671708165810304 +M331.1502T277 331.150163595627 331.104292509557 331.197065114955 276.869 275.239 277.72 38 0 4 7 3 0 8 4 4 7 1 0 0 8170 1.40238492405492 1.39837378077661 1 0 0 NA 258820.312043804 362965.703649421 1.40238492405492 0 184030.706671633 257343.715067403 1.39837378077661 0.997139770109113 +M331.1114T410 331.111441846182 331.058638573901 331.126006710696 409.674 408.608 410.624 33 0 5 1 5 1 2 3 1 4 7 0 4 5556 1.5614972849015 1.15815871490089 1 0 0 NA 308335.631942339 481465.252116351 1.5614972849015 0 199691.685532424 231274.665892626 1.15815871490089 0.741697552790782 +M331.19T333 331.189982561577 331.146019234076 331.228694745861 333.1425 332.279 334.226 34 0 4 0 1 1 4 4 6 6 0 5 3 204 2.53648665673645 0.971652983630524 1 0 0 NA 358445.289624059 909191.69430146 2.53648665673645 0 116182.98214502 112889.5412483 0.971652983630524 0.383070410029554 +M331.1684T293 331.168415081733 331.122077254192 331.233660181666 292.634 289.53 293.618 21 0 2 1 1 1 1 2 4 3 4 1 0 [M+H+HCOOH]+ 284.162 174 3.27927128979243 1.37908249198853 1 0 0 NA 3610758.26421087 11840655.9102075 3.27927128979243 0 44366.535768296 61185.1127082398 1.37908249198853 0.420545410890912 +M331.2077T503 331.207730823765 331.162201975867 331.25 503.297 502.601 503.896 21 0 1 0 1 0 3 2 2 2 1 7 2 95 1.91713206810504 2.44948974278318 0 0 0 NA 47549.5578945429 91158.7822638455 1.91713206810504 0 10088.3088411822 24711.2090285046 2.44948974278318 1.27768440345601 +M332.0719T438 332.071877014835 332.01390731148 332.125 438.2525 437.718 439.202 64 0 10 7 6 8 8 8 6 7 0 0 4 10 1.95902916626924 0.139646641539235 1 0 0 NA 1008051.41522375 1974802.12352231 1.95902916626924 0 1205478.01228892 168340.95586554 0.139646641539235 0.0712835949273675 +M332.0873T425 332.087333149013 332.03217911278 332.125 425.146 424.34 426.416 46 0 8 0 5 1 1 5 7 2 5 8 4 66 1.34430866056871 0.576309402734952 1 0 0 NA 317788.904317136 427206.376306168 1.34430866056871 0 346118.327380337 199471.246528183 0.576309402734952 0.428703183754796 +M333.0561T361 333.056080208748 333.008561205142 333.125 361.347 360.854 361.845 22 0 1 0 3 4 4 4 3 3 0 0 0 7685 6.94235515620415 2.44948974278318 1 0 0 NA 8870634.13833681 61583092.6490831 6.94235515620415 0 15307.2890333728 37495.0474770642 2.44948974278318 0.352832675319722 +M334.3349T1013 334.334906688688 334.29911428645 334.389452437574 1013.395 1012.73 1014.48 36 0 8 3 3 1 4 3 4 1 1 4 4 [M+K]+ 295.368 46 1.71540034191988 0.648336293522595 1 0 0 NA 133353.751835262 228755.071494508 1.71540034191988 0 249844.825038417 161983.467821209 0.648336293522595 0.377950428059828 +M337.1249T292 337.124881401002 337.048477431632 337.172779220268 291.7675 290.454 297.463 64 0 9 3 3 7 5 7 7 6 8 4 2 63 0.760032122424345 0.419088569134438 1 0 0 NA 494791.635192651 376057.536653282 0.760032122424345 0 639739.02298153 268107.311760793 0.419088569134438 0.551409021762965 +M337.0936T243 337.093606938113 337.025478123502 337.145888357814 242.898 242.012 243.371 38 0 4 5 5 3 2 4 2 2 4 4 3 [136][M]+ [M+Na]+ 314.105 27 1.2951847368058 1.41809973882566 1 0 0 NA 128831.202642404 166860.207286777 1.2951847368058 0 107606.956423362 152597.396799794 1.41809973882566 1.09490152140226 +M337.2699T907 337.269862183917 337.212342173828 337.345578427496 907.378 906.471 907.84 76 0 9 8 8 7 6 7 8 7 8 4 4 [M+H-H20]+ 354.276 44 0.733532097894675 0.398537744381021 1 0 0 NA 760019.421107725 557498.640405846 0.733532097894675 0 636945.906635951 253846.984923416 0.398537744381021 0.543313299479154 +M337.176T966 337.176044821319 337.125 337.25 966.0505 965.494 966.619 54 0 5 5 4 6 4 6 4 4 7 6 3 [137][M]+ [M+H]+ 336.167 72 1.50875871444557 1.01969489600076 1 0 0 NA 517365.57018722 780579.812574069 1.50875871444557 0 291638.696170451 297382.489961326 1.01969489600076 0.675850211327842 +M338.2569T907 338.256945179594 338.16982808058 338.352909460678 907.374 906.466 907.858 38 0 5 3 4 3 5 1 4 3 6 0 4 [M+H-NH3]+ 354.276 44 1.54427564833243 1.39082849911726 1 0 0 NA 166727.564284246 257473.317429941 1.54427564833243 0 116949.136761407 162656.192354928 1.39082849911726 0.900634870865919 +M338.2946T549 338.2945622796 338.203852078259 338.346905235908 548.825 547.533 550.516 22 0 4 1 0 3 1 2 5 2 0 4 0 70 4.81356402972238 1.29285412827526 1 0 0 NA 155637.52029066 749171.169346306 4.81356402972238 0 33324.3922816608 43083.5781336094 1.29285412827526 0.268585630167638 +M339.0682T213 339.068155518501 339.017455122643 339.117385606569 212.8005 211.078 214.809 52 0 6 2 5 4 5 4 6 7 6 3 4 [M+Na]+ 316.078 412 1.02437426975411 0.969516263157747 1 0 0 NA 148786.355171958 152412.91392865 1.02437426975411 0 136319.044929051 132163.531036846 0.969516263157747 0.946447301327147 +M339.1875T966 339.187467534059 339.125 339.254548910128 966.1065 965.499 966.981 32 0 3 1 2 4 3 3 5 4 3 4 0 [M+K]+ 300.22 72 3.4536685791557 1.57138163292417 1 0 0 NA 269664.506513591 931331.833059515 3.4536685791557 0 80420.4339105666 126371.192758856 1.57138163292417 0.454989121541106 +M339.3181T979 339.318133400261 339.273830155979 339.358092850582 978.715 978.23 979.259 22 0 2 3 2 2 1 4 0 1 4 0 3 [M+H-H20]+ 356.33 300 2.77575405245011 2.00577225536077 1 0 0 NA 199524.120009717 553829.884678514 2.77575405245011 0 43024.0890219303 86296.5240723599 2.00577225536077 0.722604458990273 +M341.125T334 341.125 341.108253053159 341.168189425298 333.7125 332.562 335.606 48 0 6 2 4 4 2 4 7 5 8 2 4 7360 1.2838765174053 0.865852392111205 1 0 0 NA 205325.630312863 263612.755180127 1.2838765174053 0 205646.191030132 178059.246431998 0.865852392111205 0.674404726913364 +M344.0994T584 344.099380790025 344.050335439686 344.16694156697 584.084 582.741 584.557 43 0 8 8 4 1 1 2 0 1 7 8 3 [M+H]+ 343.094 17 1.58480454117895 0.577202277392176 1 0 0 NA 246698.084278395 390968.244264547 1.58480454117895 0 291037.402134457 167987.451318311 0.577202277392176 0.364210388344036 +M345.125T584 345.125 345.090174812696 345.132067635364 583.705 577.74 586.632 93 0 10 8 8 8 8 8 8 8 8 8 4 17 1.39028017210169 0.133782224607575 1 0 0 NA 5584159.3420604 7763546.01112297 1.39028017210169 0 6089603.61424601 814680.718492162 0.133782224607575 0.0962268090217649 +M345.125T496 345.125 345.091293873653 345.151462654222 496.487 495.347 497.32 63 0 10 5 8 4 2 8 7 6 8 1 4 59 1.56505348157483 0.135889139837201 1 0 0 NA 1139604.66215372 1783542.24412259 1.56505348157483 0 1258171.14194117 170971.794246374 0.135889139837201 0.0868271541113487 +M345.125T512 345.125 345.085969428144 345.1358612763 511.556 510.673 512.659 46 0 10 8 6 3 8 2 3 2 0 0 4 16 2.93852947786196 0.139284831581914 1 0 0 NA 2390717.80951571 7025194.75651149 2.93852947786196 0 3766355.88279622 524596.244812825 0.139284831581914 0.0473995012237401 +M345.1407T622 345.140726093067 345.071700976728 345.220286251947 622.042 619.458 627.308 35 0 8 5 1 1 0 1 7 3 8 0 0 [141][M]+ 103 2.1617087433756 0.651445934826125 1 0 0 NA 599839.885154532 1296679.12436397 2.1617087433756 0 355762.480361675 231760.021595272 0.651445934826125 0.301356941272701 +M345.1589T634 345.158926714613 345.125 345.198937645976 633.98 633.376 634.606 24 0 7 0 2 0 0 0 6 0 8 1 0 [142][M]+ [M+H-H20]+ 362.178 1824 2.898939818539 0.777482395852719 1 0 0 NA 326824.891193335 947445.690770034 2.898939818539 0 240968.426251494 187348.70936687 0.777482395852719 0.268195424713768 +M346.0458T452 346.045777990573 345.947373215556 346.116564526845 451.593 450.973 453.821 23 0 2 0 3 5 3 4 0 2 1 0 3 [3M+3Na-H]2+ 208.039 [M+H-H20]+ 363.053 1 4.93784594454058 1.99583878257488 1 0 0 NA 393655.053888525 1943808.01139135 4.93784594454058 0 37795.5399051527 75433.80435106 1.99583878257488 0.404192193314887 +M346.104T584 346.104012717634 346.053412054977 346.132550312669 583.695 583.174 584.873 75 0 10 8 7 5 5 8 5 7 8 8 4 [143][M]+ [M+H]+ 345.092 17 1.47898621533868 0.125968367505376 1 0 0 NA 1134502.46863291 1677913.51237577 1.47898621533868 0 1228641.96157546 154770.022148263 0.125968367505376 0.0851721038363631 +M346.1055T497 346.105499374049 346 346.13237453117 496.53 495.679 497.099 41 0 9 0 8 3 0 4 3 5 5 0 4 59 1.91550613305259 0.407385229309348 1 0 0 NA 208906.956634126 400162.55667002 1.91550613305259 0 248509.417393452 101239.065990364 0.407385229309348 0.212677590679457 +M346.1051T512 346.105087113562 346.085342469401 346.125 511.503 510.65 512.453 29 0 10 8 4 1 6 0 0 0 0 0 0 [144][M]+ 16 3.05329564563576 0.147312112751565 1 0 0 NA 489995.655222158 1496101.60047025 3.05329564563576 0 781808.508901587 115169.863213443 0.147312112751565 0.0482469206551045 +M347.0796T381 347.079571966457 347 347.125 380.697 380.127 381.32 85 0 10 8 8 8 8 8 8 8 7 8 4 19 0.853308803181721 0.110003095791039 1 0 0 NA 9686050.09033205 8265191.81013944 0.853308803181721 0 10415972.1024347 1145789.17694091 0.110003095791039 0.128913583664989 +M347.0881T584 347.088098197642 347.034731618012 347.134202369287 584.086 583.196 584.549 30 0 7 7 1 0 0 2 0 1 5 5 2 [143][M+1]+ 17 2.31894784986075 0.787422902885523 1 0 0 NA 165101.358679234 382861.440718297 2.31894784986075 0 171360.873821298 134933.476705366 0.787422902885523 0.339560418718691 +M348.056T381 348.055998656598 348 348.125 380.738 380.127 381.32 72 0 10 8 8 8 8 8 8 8 2 0 4 19 0.849256453463579 0.109212128546851 1 0 0 NA 1953191.92039523 1658760.84324857 0.849256453463579 0 2138991.92372018 233603.860934003 0.109212128546851 0.128597349012119 +M349.0782T381 349.078162518427 349.007277445542 349.212834800267 380.7285 379.829 381.213 56 0 9 3 7 8 7 7 6 6 0 0 3 19 1.0251207389205 0.4545165381696 1 0 0 NA 335738.236782404 344172.229374242 1.0251207389205 0 388081.711466449 176389.556022664 0.4545165381696 0.443378541583531 +M351.1463T518 351.1462879166 351.120512461929 351.19142580462 518.481 517.878 519.222 25 0 4 0 0 0 0 0 8 7 2 0 4 [147][M]+ [M+H]+ 350.137 109 2.01225309745454 1.2293423979519 1 0 0 NA 147144.819738658 296092.619293505 2.01225309745454 0 75777.8530417412 93156.9275699809 1.2293423979519 0.610928316873753 +M351.2324T402 351.232383820614 351.191837467258 351.273496638571 402.3475 401.667 403.61 30 0 3 3 8 3 2 2 0 4 1 1 3 [M+Na]+ 328.243 7539 1.7368740904495 1.63496071523057 1 0 0 NA 170416.232269768 295991.538421383 1.7368740904495 0 121885.31086738 199277.695031832 1.63496071523057 0.94132368271292 +M353.2921T844 353.292071039923 353.25 353.337473789269 843.886 843.385 844.543 63 0 10 8 8 7 7 6 2 3 8 0 4 [M+H]+ 352.283 185 0.944552960865167 0.125016220218273 1 0 0 NA 276043.857759346 260738.043175233 0.944552960865167 0 329575.545398401 41202.2889620839 0.125016220218273 0.13235490798077 +M353.25T431 353.25 353.218846394451 353.27211244607 430.814 430.104 432.432 61 0 4 3 7 8 7 8 4 8 0 8 4 [150][M]+ [M+H-CO]+ 380.23 145 2.86215383859085 1.08106847326877 1 0 0 NA 3196506.54475312 9148893.47714592 2.86215383859085 0 284939.916975931 308039.5610185 1.08106847326877 0.377711518749468 +M355.125T243 355.125 355.064768772206 355.125 242.9005 242.008 243.363 86 0 10 8 8 8 8 8 8 8 8 8 4 [M+K]+ 316.157 [M+Na]+ 332.13 27 0.391987114678581 0.0939748434927515 1 0 0 NA 8734389.11008746 3423767.9857432 0.391987114678581 0 9164372.06995313 861220.430983188 0.0939748434927515 0.23973962401751 +M355.0908T227 355.090770796497 355.030088695363 355.125 226.8505 225.834 227.879 72 0 8 6 8 6 8 6 7 7 6 7 3 292 0.684900893720323 0.583704779887961 1 0 0 NA 308170.448229366 211066.215410485 0.684900893720323 0 261890.119087766 152866.514316956 0.583704779887961 0.852247069962673 +M355.2808T907 355.280844759593 355.190156409273 355.366559498825 907.377 906.471 907.852 74 0 10 8 8 8 7 7 6 8 8 0 4 [M+H]+ 354.276 44 0.64500445624588 0.152063958913007 1 0 0 NA 445346.62702696 287250.559006461 0.64500445624588 0 463995.962231976 70557.0629366446 0.152063958913007 0.235756447014437 +M356.0825T243 356.082501964733 356.033041605579 356.125 242.905 242.008 243.371 85 0 10 8 8 8 8 8 8 8 8 7 4 [154][M]+ [M+H]+ 355.083 27 0.417559129845753 0.081536314400457 1 0 0 NA 1650525.76651266 689192.10285302 0.417559129845753 0 1789911.83079727 145942.813784984 0.081536314400457 0.195268905820779 +M356.2588T907 356.258801207364 356.14911789285 356.332533177663 907.3805 906.919 908.304 32 0 5 5 4 4 1 2 1 1 5 0 4 [M+H-CH4]+ 371.273 44 1.52104548451907 0.990938835264773 1 0 0 NA 79498.7006368939 120921.139628881 1.52104548451907 0 84131.058508996 83368.733128497 0.990938835264773 0.65148534041248 +M357.0891T243 357.089060442849 357.010825605013 357.137517780184 242.905 242.008 243.806 75 0 8 7 6 6 7 7 7 8 8 7 4 [154][M+1]+ 27 0.71561723239206 0.577173247268897 1 0 0 NA 325190.351105009 232711.819058369 0.71561723239206 0 311740.069118324 179928.027996853 0.577173247268897 0.806539056276786 +M357.135T379 357.134962534149 357.096325076708 357.188063065506 378.524 377.738 379.905 62 0 6 7 6 5 4 6 8 7 4 5 4 [155][M]+ [M+K]+ 318.17 [M+Na]+ 334.144 [M+H]+ 356.127 267 0.806636564711509 0.939560191783247 1 0 0 NA 226957.373438371 183072.116046275 0.806636564711509 0 149862.607456534 140804.940202999 0.939560191783247 1.1647875051626 +M357.3415T979 357.341509550722 357.294167515789 357.381859242134 978.768 978.356 979.379 21 0 1 2 3 3 0 2 0 2 4 0 4 [157][M]+ [M+H]+ 356.33 300 5.95716928041852 2.44948974278318 1 0 0 NA 1107101.6496546 6595191.93762305 5.95716928041852 0 12730.9247677977 31184.2696348647 2.44948974278318 0.411183504694882 +M359.125T667 359.125 359.113784904682 359.156160672827 667.25 665.881 667.738 77 0 10 8 8 6 7 6 8 8 8 4 4 [158][M]+ [M+Na]+ 336.142 15 2.18475198278621 0.131765656467191 1 0 0 NA 4807833.67391401 10503924.1519899 2.18475198278621 0 6257147.44947154 824477.14129163 0.131765656467191 0.0603114941674757 +M359.125T576 359.125 359.125 359.15398522991 575.899 575.064 577.134 47 0 10 0 8 2 1 8 8 6 0 0 4 [159][M]+ 1955 1.9596374166718 0.133589352918724 1 0 0 NA 2014001.87529887 3946713.43208283 1.9596374166718 0 2351712.2077917 314163.712089957 0.133589352918724 0.0681704440740927 +M360.0567T452 360.056728926355 359.964637179469 360.117088509136 451.818 450.476 453.395 45 0 4 1 5 7 4 6 3 6 1 6 2 [M+K]+ 321.093 1 1.0615003445069 1.40792755339828 0 0 0 NA 219942.769854779 233469.32597265 1.0615003445069 0 128897.62753925 181478.521380179 1.40792755339828 1.32635619072955 +M360.125T667 360.125 360.085439417267 360.179796463153 667.195 666.364 667.719 63 0 10 8 5 6 3 4 8 7 7 1 4 [158][M+1]+ 15 2.23185690919138 0.139368016779947 1 0 0 NA 1038158.16369258 2317020.47047071 2.23185690919138 0 1369083.32534236 190806.427859461 0.139368016779947 0.0624448709977745 +M360.125T576 360.125 360.091350496617 360.155137479152 575.899 575.064 577.071 39 0 10 0 8 2 0 5 5 5 0 0 4 [159][M+1]+ 1956 2.03466766818971 0.149534065031662 1 0 0 NA 429976.990261924 874860.280151458 2.03466766818971 0 492520.32518218 73648.5663352073 0.149534065031662 0.0734931150523986 +M361.1079T452 361.107924828361 361.026549686364 361.125 451.674 450.938 452.719 86 0 10 8 8 8 8 8 8 8 8 8 4 [M+Na+NH3]+ 321.093 1 0.490889749727038 0.103065391093408 1 0 0 NA 20197685.1281753 9914836.59763549 0.490889749727038 0 21752273.2270978 2241906.5473215 0.103065391093408 0.209956290899775 +M361.125T443 361.125 361.037601381803 361.125 443.488 442.643 444.29 49 0 10 8 6 2 7 2 7 3 0 0 4 1556 2.2833225004248 0.124049264459287 1 0 0 NA 1688289.1437015 3854908.58903656 2.2833225004248 0 2325339.43537683 288456.64657667 0.124049264459287 0.0543284027710534 +M362.091T452 362.090960006977 362.034107013056 362.126732839414 451.64 450.935 452.748 82 0 10 4 8 8 8 8 8 8 8 8 4 [161][M]+ [M+K+NH3]+ 306.11 1 0.521474426785434 0.121276044998033 1 0 0 NA 4292069.30555577 2238204.38083805 0.521474426785434 0 4523391.62589521 548579.046365794 0.121276044998033 0.232563743816978 +M362.107T443 362.106968961019 362.057703586477 362.135163549513 443.483 442.822 444.29 31 0 7 5 3 1 6 1 2 2 0 0 4 [M+H]+ 361.103 18 2.45854390622879 0.818221295097521 1 0 0 NA 251261.977091735 617738.602645884 2.45854390622879 0 333876.375233615 273184.760146114 0.818221295097521 0.332807273860163 +M362.2314T346 362.231403765798 362.158406966301 362.268760586725 345.6505 344.621 345.953 52 0 7 0 5 8 7 8 7 6 0 0 4 141 1.48232604247056 0.789521248659738 1 0 0 NA 439156.267325641 650972.771770961 1.48232604247056 0 283357.391890541 223716.681862386 0.789521248659738 0.532623205717859 +M363.0781T452 363.078145249026 363.004869142372 363.15412756607 451.73 450.704 452.748 66 0 9 0 8 7 8 7 7 5 4 8 3 [161][M+1]+ 1 1.12126099346271 0.448570011380939 1 0 0 NA 758272.940335553 850221.870396537 1.12126099346271 0 776961.447764308 348521.605466187 0.448570011380939 0.400058518040167 +M367.1429T433 367.142904766183 367.086964275875 367.206799386624 433.32 432.603 433.853 33 0 8 2 2 0 1 0 8 8 0 0 4 [162][M]+ 3 1.95357728844123 0.60798333868661 1 0 0 NA 774634.010586547 1513307.40993602 1.95357728844123 0 745067.464814795 452988.604804867 0.60798333868661 0.311215400733761 +M369.0338T381 369.033814322373 368.907415786769 369.110077471938 380.6225 380.236 381.16 26 0 4 2 3 4 6 4 2 1 0 0 0 1591 1.81763386301088 1.19525839062886 1 0 0 NA 68940.937451124 125309.382458878 1.81763386301088 0 46027.479229838 55014.7307489597 1.19525839062886 0.65759029634766 +M372.2774T907 372.277406280679 372.155477140045 372.367491457078 907.381 906.919 908.058 37 0 4 5 4 3 6 3 1 3 3 1 4 [M+H]+ 371.273 44 1.89059049441111 1.62621514937393 1 0 0 NA 124427.707780725 235241.841571602 1.89059049441111 0 73658.6177375984 119784.760046826 1.62621514937393 0.860162554599361 +M373.1469T518 373.146873758451 373.125 373.238943941053 518.4515 517.394 519.09 48 0 10 7 2 0 1 1 8 8 7 0 4 [165][M]+ [M+H]+ 372.143 109 1.37611748520483 0.143822064173824 1 0 0 NA 678878.444432445 934216.497712145 1.37611748520483 0 786756.676071598 113152.969155154 0.143822064173824 0.104512925473378 +M373.2158T534 373.21577884224 373.160741198219 373.25 533.6265 532.819 534.754 30 0 10 6 2 0 0 0 4 0 8 0 0 [166][M]+ 3691 2.02013095532929 0.123180255815728 1 0 0 NA 464153.543956423 937650.942172165 2.02013095532929 0 663224.906439304 81696.2136385555 0.123180255815728 0.0609763716014385 +M374.0416T243 374.04157174425 373.898122817174 374.101667911709 242.9085 242.012 243.797 50 0 7 5 5 4 4 2 4 6 6 5 2 [167][M]+ [M+K]+ 335.075 27 1.14666243350677 0.775343036101821 1 0 0 NA 153912.392226582 176485.558217381 1.14666243350677 0 138616.71226878 107475.502544928 0.775343036101821 0.676173748651235 +M374.0996T526 374.099572091723 374.04448324008 374.206720459222 526.339 524.951 527.454 33 0 3 2 4 3 6 2 6 3 1 0 3 1746 1.5065540405791 1.65756311622072 1 0 0 NA 220750.993314099 332573.300939205 1.5065540405791 0 69061.3579647352 114473.559718462 1.65756311622072 1.10023475532519 +M374.3196T596 374.319559401569 374.166929402034 374.364525433306 595.823 594.597 596.693 21 0 1 0 3 3 1 0 6 0 0 7 0 13150 3.60386212915413 2.23606797749979 1 0 0 NA 130234.294795956 469346.442932239 3.60386212915413 0 5746.191000315 12848.8736884019 2.23606797749979 0.620464351122285 +M375.125T526 375.125 375.071449125765 375.142376880691 525.894 525.096 528.211 80 0 10 8 8 8 8 8 8 8 8 2 4 [168][M]+ 23 0.827133030858405 0.122395206990531 1 0 0 NA 8817805.61956066 7293498.28762749 0.827133030858405 0 10053544.5303785 1230505.6637842 0.122395206990531 0.147975237868942 +M375.1115T667 375.111478719231 375.046621021969 375.154297701023 666.96 664.582 668.017 26 0 9 6 1 3 0 0 3 1 2 0 1 [M+K]+ 336.142 15 2.34521181194947 0.367202552709386 1 0 0 NA 75204.3854335372 176370.213029132 2.34521181194947 0 295630.342847418 108556.216551923 0.367202552709386 0.156575432051976 +M376.1121T526 376.112146024807 376.063749031764 376.159644753459 525.894 525.096 527.508 77 0 10 8 8 8 8 6 8 8 8 1 4 [168][M+1]+ 23 0.840148018641352 0.113620079667287 1 0 0 NA 1930316.08178353 1621751.23146197 0.840148018641352 0 2164931.88419107 245979.733156039 0.113620079667287 0.135238168925314 +M377.0928T243 377.092815330698 377.037882872002 377.125 242.907 242.008 243.363 86 0 10 8 8 8 8 8 8 8 8 8 4 [M+Na+K-H]+ 316.157 [M+2Na-H]+ 332.13 [M+H-C2H4]+ 404.115 27 0.223924320786247 0.0922693220952422 1 0 0 NA 2724476.11228108 610076.462940895 0.223924320786247 0 2922667.18824413 269672.520169294 0.0922693220952422 0.412055831056067 +M377.0933T227 377.093296356366 377.034940571723 377.127671536094 226.915 225.841 227.939 61 0 8 4 4 5 7 4 6 5 7 7 4 292 0.795297730236201 0.571331615524547 1 0 0 NA 184470.521444802 146708.987000539 0.795297730236201 0 205122.744679289 117193.109098447 0.571331615524547 0.71838708172204 +M377.0952T526 377.095218178724 377.032993355053 377.158024338603 525.8925 524.924 526.69 52 0 9 4 4 6 6 1 8 5 5 0 4 1752 1.07914559520996 0.461044529194358 1 0 0 NA 307713.181295963 332067.324183581 1.07914559520996 0 369169.599041947 170203.623983164 0.461044529194358 0.427231071730092 +M377.2682T907 377.26823590218 377.194209155787 377.328011951796 907.3815 906.473 908.058 72 0 9 8 8 8 6 6 6 7 8 2 4 [170][M]+ [M+Na]+ 354.276 44 0.700847895311261 0.414637280404262 1 0 0 NA 404666.363512097 283609.569170715 0.700847895311261 0 373456.961389674 154849.178818654 0.414637280404262 0.591622352265341 +M378.0738T243 378.073805534525 378.025300305719 378.164286373404 242.908 242.438 243.81 75 0 10 7 4 6 7 6 8 7 8 8 4 [171][M]+ [M+Na]+ 355.083 27 0.482186547977506 0.16007240470475 1 0 0 NA 502659.132788766 242375.472048782 0.482186547977506 0 633855.658167785 101462.799438629 0.16007240470475 0.331971941930278 +M378.1911T255 378.191120817891 378.137309392037 378.25 254.742 254.121 255.397 54 0 10 0 7 8 8 8 5 4 0 0 4 [M+H]+ 377.185 151 1.28363543247086 0.155510424726492 1 0 0 NA 423097.694622475 543103.192214143 1.28363543247086 0 475403.858610606 73930.2559691482 0.155510424726492 0.121148435757302 +M378.2027T262 378.202696305609 378.140863574938 378.25 262.424 261.746 263.042 40 0 7 0 3 8 6 8 4 0 0 0 4 [172][M]+ 6035 1.54848500313334 0.724532354342676 1 0 0 NA 339264.300140158 525345.680865565 1.54848500313334 0 291570.771767268 211252.45772605 0.724532354342676 0.467897559793341 +M378.2599T907 378.259883227219 378.174018827686 378.330935309533 907.372 906.471 907.852 27 0 1 4 5 1 3 1 2 3 5 0 2 [170][M+1]+ 44 3.47845166383022 2.64575131106459 1 0 0 NA 66318.7173934787 230686.452860432 3.47845166383022 0 4742.16678886781 12546.593998934 2.64575131106459 0.760611779825993 +M383.045T452 383.045034921898 382.927813997098 383.109475559285 451.6315 450.658 452.986 34 0 8 1 1 4 8 2 1 2 1 5 1 940 7.64291761871991 0.500082933873592 1 0 0 NA 1568230.74531408 11985858.3935793 7.64291761871991 0 244351.83288906 122196.181488551 0.500082933873592 0.0654308941717142 +M384.1623T433 384.162282394397 384.062846115709 384.230639200949 433.348 432.493 434.23 21 0 3 0 0 0 0 0 7 7 0 0 4 [175][M]+ 987 3.18180401314928 1.41406239264353 1 0 0 NA 232261.657306128 739011.073317343 3.18180401314928 0 40469.8994103308 57226.9627902152 1.41406239264353 0.444421588130413 +M386.2325T324 386.23249341191 386.14894177953 386.263000926295 323.6015 322.81 324.471 44 0 3 1 4 8 8 4 5 7 0 0 4 1998 2.26598922389221 1.38791820471213 1 0 0 NA 205073.039594097 464693.297831046 2.26598922389221 0 39380.5415342593 54656.9705068205 1.38791820471213 0.612499913979355 +M388.1206T610 388.120564914402 388.012722882615 388.227465951014 609.531 608.63 611.303 41 0 8 6 6 4 0 1 3 1 7 1 4 13 1.53456495613967 0.596660118595423 1 0 0 NA 188506.727308952 289275.817724895 1.53456495613967 0 236465.932270778 141089.79119246 0.596660118595423 0.388813856466769 +M389.125T610 389.125 389.100331164121 389.183143159873 609.503 608.253 610.44 82 0 10 8 8 8 8 8 8 8 8 4 4 [176][M]+ [M+H]+ 388.119 13 1.22583239807495 0.133290732088095 1 0 0 NA 6793664.23456276 8327893.72037008 1.22583239807495 0 7909540.80778288 1054268.48475004 0.133290732088095 0.108734874602283 +M389.1551T433 389.155115404027 389.067898696792 389.209761902118 433.235 432.437 433.84 30 0 6 0 2 1 1 0 8 8 0 0 4 [177][M]+ [M+H-CH3]+ 403.181 3 3.23559219983077 1.18483060206631 1 0 0 NA 1074271.64863523 3475904.96682349 3.23559219983077 0 199826.046138563 236760.014554884 1.18483060206631 0.366186629491899 +M390.125T610 390.125 390.091552407006 390.198815073292 609.524 608.628 610.864 76 0 10 8 8 7 6 6 8 7 8 4 4 [176][M+1]+ 13 1.22080238379991 0.146666022266421 1 0 0 NA 1564176.84769969 1909550.82435641 1.22080238379991 0 1801467.40139306 264214.058004946 0.146666022266421 0.120139036598129 +M391.125T610 391.125 391.060168815365 391.193929972536 609.529 608.636 610.44 46 0 10 6 7 3 1 1 6 2 6 1 3 [176][M+2]+ 13 1.5731314369088 0.135750677002369 1 0 0 NA 263581.240473812 414647.935568772 1.5731314369088 0 346123.678603837 46986.5236970214 0.135750677002369 0.0862932834583226 +M394.1634T398 394.163378036353 394.113384093216 394.214517702092 397.774 396.875 399.53 79 0 10 5 8 8 8 8 8 8 8 4 4 96 0.506676783086895 0.151923842241854 1 0 0 NA 2396310.89071991 1214155.09338605 0.506676783086895 0 2585556.89122655 392807.737250041 0.151923842241854 0.299843701770324 +M394.2014T228 394.20137282009 394.144784392051 394.25 227.986 227.263 232.329 24 0 3 0 0 8 3 8 0 0 0 0 1 [179][M]+ 299 2.0853594952609 1.67532511612249 1 0 0 NA 142386.791063215 296927.646743405 2.0853594952609 0 61207.4282445012 102542.341831278 1.67532511612249 0.803374727441366 +M395.1362T398 395.136225852553 395.105067371749 395.170955654331 398.1795 396.842 399.001 24 0 3 0 3 3 2 5 1 2 2 0 3 [M+H-C2H4]+ 422.157 96 1.83052837912762 1.65158833926408 1 0 0 NA 158432.187740156 290014.61582563 1.83052837912762 0 106868.022871512 176501.980414796 1.65158833926408 0.902246781910685 +M399.1304T242 399.130407581914 399.062142558343 399.212146487698 241.581 241.094 242.459 30 0 2 1 5 3 2 3 5 5 2 0 2 13468 4.61167708161841 1.51956147064015 1 0 0 NA 152797.165558896 704651.186544216 4.61167708161841 0 14145.6705273916 21495.2159097942 1.51956147064015 0.329503008069872 +M402.173T378 402.17296350085 402.109456844353 402.24328491474 377.959 376.906 381.774 45 0 5 0 1 6 4 6 8 3 3 2 2 [M+K]+ 363.205 267 2.23303999472959 1.07028069294522 1 0 0 NA 219278.022480043 489656.59416315 2.23303999472959 0 159154.205657336 170339.673516079 1.07028069294522 0.479293114082725 +M405.1167T610 405.116687740436 405.030176628952 405.207408303243 609.5295 608.158 610.88 44 0 8 6 6 4 0 3 6 3 4 2 2 1402 1.28167219126254 0.593449408305281 1 0 0 NA 139431.621349852 178705.631666753 1.28167219126254 0 215547.748715313 127916.683936638 0.593449408305281 0.463027451442706 +M406.2042T254 406.204222066899 406.145193864571 406.258694087541 254.093 253.633 254.993 49 0 5 5 6 6 1 5 7 5 5 0 4 [M+H+NH3]+ 388.178 151 2.04435523979991 1.240044070827 1 0 0 NA 291923.122065195 596794.56421273 2.04435523979991 0 122090.039488758 151397.029575069 1.240044070827 0.606569761793637 +M411.1705T254 411.170462025436 411.125 411.227850268563 254.177 253.307 255.266 80 0 10 8 6 8 8 8 8 8 8 4 4 [182][M]+ [M+Na]+ 388.178 151 0.461102786736265 0.0616590307538903 1 0 0 NA 523678.041250715 241469.404173293 0.461102786736265 0 569317.528289887 35103.566985555 0.0616590307538903 0.133720793991118 +M420.1764T250 420.176381081803 420.127982568525 420.235936516485 249.979 249.067 253.135 52 0 9 0 7 7 7 8 6 4 1 1 2 [M+H+NH3]+ 402.15 324 1.06699192426705 0.422253810294405 1 0 0 NA 172354.944147221 183901.333512584 1.06699192426705 0 211935.765598053 89490.6845614397 0.422253810294405 0.395742273855037 +M422.1206T260 422.12061057693 422.048726570687 422.155164534573 260.451 259.533 261.137 52 0 7 7 5 5 2 8 7 4 4 0 3 11359 1.59342076864139 0.717573187472918 1 0 0 NA 221033.616916026 352199.555761919 1.59342076864139 0 156241.681930509 112114.841719005 0.717573187472918 0.450335028634495 +M425.1861T278 425.186114383527 425.125 425.25 278.108 276.243 279.077 25 0 6 7 1 0 0 1 2 0 8 0 0 2636 4.28484096924228 0.768874643914973 1 0 0 NA 544149.061711333 2331592.19299547 4.28484096924228 0 170844.204574002 131357.776956773 0.768874643914973 0.179440648890859 +M428.145T278 428.144973186652 428.043414383975 428.21610845794 278.1375 277.457 278.949 58 0 7 7 6 4 5 6 7 6 7 0 3 49 0.885707556979543 0.765205864933981 1 0 0 NA 208592.537354583 184751.986664492 0.885707556979543 0 191739.280705181 146720.022133828 0.765205864933981 0.863948668952878 +M433.125T296 433.125 433.124128758706 433.141452006092 296.158 295.413 296.84 86 0 10 8 8 8 8 8 8 8 8 8 4 [188][M]+ 21 0.846889790738318 0.0990641569808098 1 0 0 NA 10085884.7109554 8541632.79227184 0.846889790738318 0 12049434.6394997 1193667.08465741 0.0990641569808098 0.11697408336266 +M433.125T276 433.125 433.099087835197 433.156711734839 276.041 275.074 276.75 80 0 10 8 8 8 8 7 8 7 4 8 4 [189][M]+ 123 0.688456695822579 0.102798308024957 1 0 0 NA 1058760.21505405 728910.559324511 0.688456695822579 0 1102788.85493917 113364.828396526 0.102798308024957 0.149317028432895 +M434.125T296 434.125 434.075433535144 434.159359969298 296.246 295.412 296.84 86 0 10 8 8 8 8 8 8 8 8 8 4 [188][M+1]+ 21 0.843297690309284 0.0975840572507178 1 0 0 NA 2425240.48867425 2045199.70254356 0.843297690309284 0 2970395.03589322 289863.199239852 0.0975840572507178 0.115717211575581 +M434.125T276 434.125 434.084873795229 434.160350643989 275.987 274.948 276.712 39 0 4 4 5 5 1 1 7 4 0 4 4 [189][M+1]+ 123 2.08373594181977 1.5578696386153 1 0 0 NA 561979.804256405 1171017.51670591 2.08373594181977 0 82542.67614207 128590.729051786 1.5578696386153 0.747632944918526 +M435.1124T296 435.112355738395 435.053426399185 435.200384026928 296.146 295.412 297.294 67 0 10 8 5 3 8 4 7 6 6 8 2 [188][M+2]+ 21 1.02353754028043 0.128156103148836 1 0 0 NA 469172.263394469 480215.424442578 1.02353754028043 0 661336.072157847 84754.2538795072 0.128156103148836 0.12520899146867 +M447.125T298 447.125 447.073642532433 447.137235178089 297.929 297.079 301.345 96 0 10 8 8 1 8 8 8 8 8 8 4 2080 1.83678370546904 0.243312428229714 1 0 0 NA 2208925.66612326 4057318.67012753 1.83678370546904 0 1503196.37327516 365746.35968768 0.243312428229714 0.132466565064384 +M447.1288T280 447.12882766232 447.073108238677 447.212090033844 279.81 278.787 280.382 51 0 10 7 8 2 2 3 2 6 3 8 0 [193][M]+ [M+Na]+ 424.146 35 1.65464388891417 0.141645938324791 1 0 0 NA 466447.762610494 771804.939901139 1.65464388891417 0 519397.460739202 73570.5406899182 0.141645938324791 0.0856050895747388 +M448.1001T298 448.100072948673 448 448.155412025184 298.122 297.179 301.287 65 0 10 8 7 0 4 4 5 6 8 6 2 2083 1.78843630320885 0.267855015015931 1 0 0 NA 534944.470276304 956714.110842967 1.78843630320885 0 531105.73406406 142259.334372776 0.267855015015931 0.149770508759714 +M448.1412T280 448.141221952829 448.062229887597 448.246940552818 279.7855 278.671 280.351 28 0 5 5 8 2 1 2 1 1 1 2 0 [193][M+1]+ 35 1.92762804091537 1.2125980567931 1 0 0 NA 142406.024236653 274505.845513846 1.92762804091537 0 117171.642640268 142082.106176844 1.2125980567931 0.629062262560404 +M449.125T280 449.125 449.101023816767 449.125 279.811 278.671 280.39 86 0 10 8 8 8 8 8 8 8 8 8 4 [195][M]+ [M+H]+ 448.122 35 0.326963343016259 0.0833768872495128 1 0 0 NA 9223124.83445945 3015623.72893114 0.326963343016259 0 9883060.09243766 824018.787007334 0.0833768872495128 0.255003776510099 +M449.125T303 449.125 449.067892320358 449.159526749595 303.394 300.864 304.776 71 0 9 5 8 8 7 7 6 7 5 6 3 196 0.679717203391493 0.392224921952236 1 0 0 NA 548614.930814771 372903.006512234 0.679717203391493 0 613816.400286132 240754.08969523 0.392224921952236 0.577041334241952 +M449.125T261 449.125 449.099225439772 449.13664279163 261.419 260.504 262.092 52 0 10 6 4 4 4 2 8 7 1 2 4 [196][M]+ [M+H]+ 448.11 107 1.6167168386657 0.139572305410364 1 0 0 NA 629467.181558124 1017670.19181246 1.6167168386657 0 702510.498243016 98051.0098147615 0.139572305410364 0.0863307055832703 +M449.125T267 449.125 449.044335680823 449.161822916787 266.577 265.646 271.162 47 0 10 5 3 5 4 1 8 5 0 2 4 [197][M]+ 122 1.57624903909894 0.117928625933862 1 0 0 NA 505978.685047706 797548.416110992 1.57624903909894 0 538400.290820936 63492.8064989045 0.117928625933862 0.0748159859315603 +M450.125T280 450.125 450.073717012758 450.153689215682 279.833 278.671 280.364 85 0 10 8 8 8 8 8 8 8 7 8 4 [195][M+1]+ 35 0.340750258976233 0.0944213799559075 1 0 0 NA 2226407.3208403 758648.871162913 0.340750258976233 0 2422913.23162537 228774.810843495 0.0944213799559075 0.277098483327912 +M450.1075T295 450.107529256211 450.050805430536 450.151653354961 295.4945 290.464 300.824 42 0 6 2 0 4 0 1 6 1 7 7 3 [M+K]+ 411.146 21 1.53700469149314 0.943931986288196 1 0 0 NA 322023.678838946 494951.90514734 1.53700469149314 0 224912.558560616 212302.158143282 0.943931986288196 0.61413734877491 +M450.12T262 450.119954215584 450.084095044274 450.185340779738 261.533 260.504 262.092 27 0 4 1 3 2 1 2 6 4 0 0 4 [196][M+1]+ 107 2.0710035542435 1.38876024004672 1 0 0 NA 121168.353464655 250940.090687134 2.0710035542435 0 76502.1257266269 106243.110488195 1.38876024004672 0.670573566714136 +M451.1029T280 451.102873496526 451.036891344106 451.159001303967 279.892 279.087 280.359 77 0 8 8 8 8 8 7 7 6 5 8 4 [198][M]+ 35 0.602543370054326 0.645350007180137 1 0 0 NA 568810.343731282 342732.901433607 0.602543370054326 0 456130.639851725 294363.911703391 0.645350007180137 1.07104324643378 +M454.3372T715 454.337178704652 454.271908838501 454.385169454505 715.399 714.445 716.193 27 0 2 8 3 3 2 1 0 2 5 0 1 175 2.0780845582099 1.86136598944208 1 0 0 NA 59547.0194900767 123743.741689752 2.0780845582099 0 22414.8061152891 41722.1577629374 1.86136598944208 0.895712343411807 +M455.0678T296 455.067780591593 454.972903627484 455.114095185774 296.086 295.035 297.202 22 0 3 4 2 1 1 1 1 2 1 6 0 [M+2H-H20]2+ 926.123 21 5.4839819749243 1.26239300640927 1 0 0 NA 1120717.58598792 6145995.04053844 5.4839819749243 0 39712.8893026672 50133.2737199925 1.26239300640927 0.230196417891526 +M463.1125T280 463.112528497523 463.034914231445 463.146180906735 280.355 279.585 281.268 80 0 10 8 8 4 8 7 8 8 8 8 3 [200][M]+ [M+K]+ 424.146 35 0.791375427932121 0.111970234560519 1 0 0 NA 2015031.21387191 1594646.18917447 0.791375427932121 0 1978216.88718325 221501.408869489 0.111970234560519 0.141488136488013 +M463.125T301 463.125 463.09793513499 463.164335747509 301.312 300.599 304.918 77 0 10 2 7 8 8 7 8 8 7 5 4 2738 0.627110672785972 0.140106366872453 1 0 0 NA 1080944.80972617 677872.026871886 0.627110672785972 0 1242603.04587372 174096.598222011 0.140106366872453 0.223415695111715 +M463.1134T297 463.113390380443 463.061468110841 463.156922053666 296.863 295.94 297.653 61 0 10 6 8 8 5 6 6 8 0 0 4 [M+2H]2+ 924.212 21 1.00876143242177 0.149734496543837 1 0 0 NA 921181.296795577 929252.164475653 1.00876143242177 0 837082.329493752 125340.10117249 0.149734496543837 0.148434002065646 +M463.117T292 463.117029720674 463.06251868591 463.171586769776 291.728 290.965 292.306 30 0 1 0 1 5 6 2 4 7 0 1 3 63 1.93554027960946 2 1 0 0 NA 156689.38959921 303278.624956691 1.93554027960946 0 10542.7949491431 21085.5898982862 2 1.03330321826397 +M463.1313T265 463.131290484215 463.099306217882 463.177014139408 264.8055 263.934 265.355 22 0 3 3 7 1 2 2 0 3 0 0 1 [201][M]+ 3250 2.87822798799857 1.72564291906889 1 0 0 NA 240022.136519819 690838.431070556 2.87822798799857 0 57252.9632390314 98798.1706091461 1.72564291906889 0.599550461695306 +M464.1013T297 464.101323775946 464.024033029501 464.12443799541 297.199 296.325 301.808 39 0 1 1 5 6 2 6 3 6 0 1 3 2064 5.24859247891624 2.44948974278318 1 0 0 NA 3598189.92438677 18885432.5748486 5.24859247891624 0 25203.6014154202 61735.9631482673 2.44948974278318 0.466694595288709 +M464.0985T280 464.09851565153 464.042413140203 464.169026791431 280.336 279.456 281.068 67 0 10 3 8 0 7 6 8 6 8 8 3 [200][M+1]+ 35 0.851906803744498 0.184125231772034 1 0 0 NA 492868.539944496 419878.062530333 0.851906803744498 0 550865.783751253 101428.290108483 0.184125231772034 0.216133068737947 +M464.1347T301 464.134696836469 464.125 464.175876390626 300.986 296.756 301.708 23 0 2 0 3 4 3 3 2 4 0 0 1 260 5.04617576615868 1.85195387199991 1 0 0 NA 550883.135600547 2779853.12885299 5.04617576615868 0 60769.0210332916 112541.423800248 1.85195387199991 0.367001459683533 +M465.125T265 465.125 465.099696559908 465.129512358506 265.327 264.724 271.691 87 0 10 8 8 8 8 8 8 8 8 8 4 [202][M]+ [M+H]+ 464.115 67 0.587204248591186 0.115482484085277 1 0 0 NA 3391372.59724448 1991428.39765768 0.587204248591186 0 3691255.64331464 426275.371083772 0.115482484085277 0.196664932793558 +M465.1094T279 465.109353304626 465.047936350552 465.140012571409 278.9455 277.642 281.712 86 0 10 8 8 8 8 8 8 8 7 8 4 [203][M]+ 49 0.429328867117702 0.147104520492435 1 0 0 NA 1391159.71810215 597265.025752576 0.429328867117702 0 1497094.03928969 220229.300781793 0.147104520492435 0.342638317055224 +M465.125T482 465.125 465.125 465.169953236802 481.707 481.103 482.741 85 0 10 8 8 8 8 8 8 8 7 8 4 [204][M]+ 119 0.537736967395389 0.0922746136199449 1 0 0 NA 1354373.03910857 728296.450772321 0.537736967395389 0 1399221.69184446 129112.640983593 0.0922746136199449 0.171598047400184 +M465.1443T469 465.144298456854 465.110320615503 465.217825508108 469.065 468.423 469.85 58 0 8 2 6 8 6 6 8 6 3 2 3 [205][M]+ 296 1.40024898524261 0.635708013524417 1 0 0 NA 293354.033497544 410768.687721764 1.40024898524261 0 274066.112607865 174226.024020305 0.635708013524417 0.45399641079852 +M465.1393T384 465.13926653101 465.101970055539 465.190715864181 383.631 382.992 384.417 33 0 4 4 3 3 3 3 6 3 2 1 1 6360 3.72977230480054 1.08060342038291 1 0 0 NA 254776.02401693 950256.558305542 3.72977230480054 0 66245.5417329429 71585.1589817369 1.08060342038291 0.289723696803711 +M466.1192T265 466.119163845145 466.052502670493 466.158144748079 265.317 264.411 271.691 82 0 8 8 8 7 7 8 8 8 8 7 4 [202][M+1]+ 67 0.812461277741294 0.645214002484832 1 0 0 NA 1090565.18686989 886041.985184482 0.812461277741294 0 688775.424260685 444407.548300425 0.645214002484832 0.794147389126751 +M466.1404T482 466.140438100965 466.083813416466 466.204665649131 481.706 481.103 482.71 77 0 10 7 8 7 8 8 8 7 4 6 4 [204][M+1]+ 119 0.595290583410711 0.0951049427898895 1 0 0 NA 367116.445033978 218540.962743943 0.595290583410711 0 398471.765353388 37896.6344473203 0.0951049427898895 0.159762216034036 +M466.0947T279 466.094662542604 466.037603830686 466.159434440747 279.01 277.647 281.386 43 0 6 2 5 5 7 7 4 4 0 0 3 [203][M+1]+ 49 1.51734617362715 1.0299492484356 1 0 0 NA 367935.267794138 558285.170729918 1.51734617362715 0 196607.937255247 202496.197212515 1.0299492484356 0.678783303597457 +M467.1082T265 467.108150003166 467.035936172159 467.175166105664 265.355 263.934 266.042 45 0 8 4 7 5 2 5 3 4 6 1 0 [202][M+2]+ 67 1.22176873826116 0.598520235345235 1 0 0 NA 159743.390518235 195169.480679023 1.22176873826116 0 157837.942530576 94469.2025098083 0.598520235345235 0.489880135742431 +M467.2114T235 467.211379785529 467.13951043378 467.256571374347 235.3215 234.622 236.379 22 0 4 1 3 0 5 2 2 2 2 1 0 11441 3.22303033494159 1.48162860299844 1 0 0 NA 67326.3346164766 216994.818809332 3.22303033494159 0 44425.5722037419 65822.1984816366 1.48162860299844 0.459700483404012 +M471.0824T280 471.082411704535 471.002023645187 471.164279733405 280.235 278.671 280.802 23 0 3 2 3 3 2 3 3 1 0 3 0 [M+Na]+ 448.094 35 2.48522777583915 1.10446805372279 1 0 0 NA 106717.174329809 265216.48580351 2.48522777583915 0 48990.3797729367 54108.3093989559 1.10446805372279 0.44441321011305 +M475.1364T349 475.136402919863 475.102869612318 475.191789769836 348.6835 348.229 352.626 40 0 9 7 7 2 0 0 1 0 3 7 4 [207][M]+ 6885 1.62664983856076 0.389214747412323 1 0 0 NA 243071.901521811 395392.86936911 1.62664983856076 0 297077.827334546 115627.071527817 0.389214747412323 0.239273836437162 +M477.125T303 477.125 477.077972576386 477.169973822154 302.587 301.728 305.162 76 0 10 2 8 4 8 8 8 8 8 8 4 [208][M]+ 126 0.764287442472729 0.119576699585697 1 0 0 NA 789266.192500814 603226.239696636 0.764287442472729 0 881301.111871628 105383.078298815 0.119576699585697 0.156455141011903 +M478.125T303 478.125 478.07913971688 478.199230043312 302.638 301.728 305.597 43 0 4 1 7 1 5 4 4 5 8 1 2 [208][M+1]+ 126 1.71960289483391 1.2334419465162 1 0 0 NA 177001.55844756 304372.392296537 1.71960289483391 0 101472.662219925 125160.638006725 1.2334419465162 0.717283013550249 +M479.1051T279 479.105066988669 479.032826240587 479.125 278.5745 277.881 279.475 68 0 10 3 8 8 8 8 8 8 0 3 4 [M+H]+ 478.092 49 0.770412831991916 0.0796278989174681 1 0 0 NA 4133377.31645605 3184406.92406205 0.770412831991916 0 4320132.28890648 344003.057211135 0.0796278989174681 0.103357441115809 +M479.1112T268 479.111227700383 479.052213055576 479.138867906065 268.161 267.655 268.803 29 0 6 1 4 4 5 3 4 1 0 0 1 [212][M]+ 202 1.748797295295 1.14295779776769 1 0 0 NA 234468.14017764 410037.249375507 1.748797295295 0 252751.987390276 288884.854888997 1.14295779776769 0.653567912554945 +M479.1373T290 479.13732444255 479.125 479.190994418521 289.5505 288.666 302.739 54 0 8 1 4 7 1 5 8 7 1 0 4 [214][M]+ 115 1.59770954734119 0.572233740021489 1 0 0 NA 549242.555362577 877530.074508864 1.59770954734119 0 384112.087835444 219801.896609539 0.572233740021489 0.35815880362846 +M480.0816T279 480.081610727268 480.028906430592 480.125 278.575 277.964 279.475 65 0 10 3 8 8 8 8 8 8 0 0 4 [215][M]+ [M+Na]+ 457.092 49 0.775449391604315 0.134287587639343 1 0 0 NA 1046236.01953477 811303.084822761 0.775449391604315 0 1079613.0467919 144978.631637645 0.134287587639343 0.173173889996247 +M480.1266T290 480.126586538875 480.094125173331 480.165927235665 289.503 288.666 289.943 21 0 1 0 1 5 0 1 5 4 0 0 4 [214][M+1]+ 115 3.3969417295298 2.64575131106459 1 0 0 NA 108951.808951021 370102.946333483 3.3969417295298 0 6113.33104417086 16174.3536250869 2.64575131106459 0.77886273057466 +M481.081T279 481.080977503207 480.99956960857 481.118678041435 278.6585 277.964 279.475 42 0 5 1 0 6 8 6 6 7 0 0 3 [215][M+1]+ 49 1.79692941326778 1.2816848676021 1 0 0 NA 443287.235861014 796555.87264483 1.79692941326778 0 145724.188286588 186772.486970519 1.2816848676021 0.713263892359193 +M487.1T265 487.100021770297 487.061831981955 487.157560237395 265.279 264.947 266.154 21 0 2 1 1 5 0 4 0 1 5 0 2 [216][M]+ [M+Na]+ 464.115 67 5.83519504523296 1.70866388161576 1 0 0 NA 166079.673672355 969107.288926835 5.83519504523296 0 25536.9763811424 43634.1091881327 1.70866388161576 0.292820354481834 +M491.1347T319 491.1346991785 491.10522543413 491.175046596013 319.311 318.427 319.832 29 0 7 1 8 3 2 4 0 0 0 0 4 [217][M]+ [M+K]+ 452.177 146 2.25263880151482 0.585331164915004 1 0 0 NA 198377.765680449 446873.452329596 2.25263880151482 0 206333.064465585 120773.172984124 0.585331164915004 0.259842441016903 +M493.1051T296 493.105066496689 493.041990649494 493.172571233707 296.316 295.733 300.965 37 0 4 0 5 5 7 4 1 7 2 0 2 [218][M]+ 1662 2.53698486573429 1.56987370981229 1 0 0 NA 368930.654232581 935971.486293507 2.53698486573429 0 104183.26139215 163554.563062039 1.56987370981229 0.618795062996137 +M496.4044T720 496.404436906836 496.364986998118 496.467522688077 720.17 719.38 721.005 82 0 10 8 8 8 8 8 8 6 8 6 4 [220][M]+ 165 0.639100095154461 0.122433573509687 1 0 0 NA 421709.075729154 269514.310426002 0.639100095154461 0 445129.060759497 54498.7415817958 0.122433573509687 0.191571828009346 +M497.3954T720 497.395413258948 497.353960514724 497.495081620208 720.1685 719.706 720.645 32 0 4 7 2 4 2 0 2 2 6 0 3 [220][M+1]+ 165 6.04173925625765 1.10352180866987 1 0 0 NA 385847.739824404 2331191.43663539 6.04173925625765 0 39273.1439600818 43338.7708549817 1.10352180866987 0.182649691068166 +M499.1681T292 499.168145595699 499.125 499.25 291.846 291.293 298.467 91 0 10 8 8 8 8 8 8 8 8 8 4 [221][M]+ [M+Na]+ 476.185 63 0.207996335106946 0.0954236737488636 1 0 0 NA 5457741.72411844 1135190.2765769 0.207996335106946 0 5714626.85852941 545310.688944803 0.0954236737488636 0.458775745735132 +M500.1686T292 500.168550389198 500.111570822546 500.236297262863 291.831 291.23 292.752 86 0 10 8 8 8 8 8 8 8 8 8 4 [221][M+1]+ 63 0.220637936632055 0.0906818889981474 1 0 0 NA 1573490.15672538 347171.621490737 0.220637936632055 0 1629631.5779624 147778.069860662 0.0906818889981474 0.410998626901466 +M501.1764T292 501.176442562077 501.107975854407 501.234994704451 291.846 290.965 293.199 55 0 6 2 6 6 6 7 3 6 7 5 1 [221][M+2]+ 63 1.20432123809747 1.0179629527899 1 0 0 NA 327297.374916121 394171.179785035 1.20432123809747 0 230639.828720882 234782.801075665 1.0179629527899 0.845258657397777 +M501.0727T279 501.072686582732 501.027844951733 501.134030742372 278.589 277.964 279.475 51 0 10 1 4 6 8 5 7 6 0 0 4 [222][M]+ [M+Na]+ 478.092 49 1.01588024596221 0.135536029773734 1 0 0 NA 275978.80025813 280361.411486585 1.01588024596221 0 433794.862875081 58794.8334503297 0.135536029773734 0.1334173297615 +M503.2209T293 503.220896892755 503.169743918588 503.282490904942 293.11 291.777 293.759 79 0 9 5 8 7 7 8 8 8 8 8 3 [223][M]+ [M+K]+ 464.256 174 0.691367268742377 0.437056127498672 1 0 0 NA 654544.573871193 452530.69430747 0.691367268742377 0 570136.135037018 249181.491326339 0.437056127498672 0.632162017582483 +M504.2109T293 504.210940592804 504.167759938893 504.289496161512 293.0955 292.21 293.618 42 0 3 3 3 7 2 3 4 5 8 4 0 [223][M+1]+ 174 2.02189147313884 1.60528578428584 1 0 0 NA 192119.748756661 388445.28183267 2.02189147313884 0 46432.0929342709 74536.7787220239 1.60528578428584 0.793952497259285 +M507.1321T302 507.132082018585 507.016659475526 507.198148565433 301.864 301.209 302.891 39 0 10 1 4 3 1 3 1 4 8 1 3 [225][M]+ [M+H-CO2]+ 550.129 51 2.07802215876746 0.175979685320245 1 0 0 NA 315975.400239943 656603.88332402 2.07802215876746 0 404668.913324175 71213.5080256737 0.175979685320245 0.0846861447447816 +M508.1363T302 508.136284461012 508.041632204904 508.21613960044 301.912 301.274 302.504 23 0 6 0 4 1 1 2 0 2 6 0 1 [225][M+1]+ 2720 2.41489046092865 0.954038283823213 1 0 0 NA 66863.1271706228 161467.127992196 2.41489046092865 0 75238.5225452153 71780.4309264314 0.954038283823213 0.39506482768429 +M517.125T292 517.125 517.116229390331 517.176838526053 291.796 290.702 292.314 86 0 10 8 8 8 8 8 8 8 8 8 4 [227][M]+ [M+Na]+ 494.137 63 0.333506226432611 0.0903345956906557 1 0 0 NA 3956352.6415346 1319468.2399149 0.333506226432611 0 4183215.62902284 377889.09253461 0.0903345956906557 0.270863295887847 +M517.125T297 517.125 517.090963564253 517.161689633357 297.183 296.306 298.217 83 0 9 6 8 8 8 8 8 8 8 8 4 [228][M]+ 124 0.388003560925929 0.393198834248161 1 0 0 NA 1698811.69812909 659144.988216712 0.388003560925929 0 1638232.42078619 644151.078080673 0.393198834248161 1.01338975681005 +M517.1304T285 517.130439574299 517.105252426915 517.172055455109 285.009 284.33 285.861 29 0 4 0 4 3 2 5 0 2 2 3 4 [M+Na]+ 494.147 77 1.55400827386742 1.24406015536498 1 0 0 NA 123145.346985617 191368.888103924 1.55400827386742 0 140075.228987464 174262.011136929 1.24406015536498 0.800549248215338 +M518.1414T292 518.141403487583 518.101692406108 518.215642127562 291.791 290.447 292.306 83 0 10 5 8 8 8 8 8 8 8 8 4 [227][M+1]+ 63 0.405133359897655 0.117238917689696 1 0 0 NA 1150454.50328611 466087.498325689 0.405133359897655 0 1280181.76470276 150087.124539836 0.117238917689696 0.289383519834834 +M518.125T297 518.125 518.048098022981 518.177887045919 297.126 295.94 297.749 73 0 10 1 7 8 7 7 8 6 7 8 4 [228][M+1]+ 124 0.535102629139071 0.101449198504251 1 0 0 NA 460207.500347039 246258.243385221 0.535102629139071 0 615556.549671728 62447.7185982388 0.101449198504251 0.189588301345992 +M518.3703T635 518.370294494987 518.272022823889 518.435823211475 635.3665 634.284 636.315 34 0 4 4 1 5 3 4 2 1 8 0 2 188 1.6854743791188 1.32647955373916 1 0 0 NA 57956.120155852 97683.5556358196 1.6854743791188 0 23900.7690939571 31703.8815217748 1.32647955373916 0.787006655320779 +M519.125T315 519.125 519.125 519.179526419132 315.109 314.208 316.167 86 0 10 8 8 8 8 8 8 8 8 8 4 [229][M]+ 14 1.48747715918461 0.108959063416285 1 0 0 NA 7759956.03738179 11542757.3618821 1.48747715918461 0 11513121.7949979 1254458.96778058 0.108959063416285 0.073250915312214 +M519.1456T292 519.145642851896 519.040320711733 519.248756555801 291.8265 290.891 297.653 48 0 6 0 4 5 4 4 2 5 8 2 3 [227][M+2]+ 63 1.60905813605673 1.17946112464113 1 0 0 NA 212414.579430209 341787.407249245 1.60905813605673 0 192600.620523374 227164.944489078 1.17946112464113 0.733013368635397 +M520.125T315 520.125 520.103807181443 520.20534800636 315.1055 314.208 316.167 86 0 10 8 8 8 8 8 8 8 8 8 4 [229][M+1]+ 14 1.48442237318694 0.094689266779619 1 0 0 NA 2183703.92556015 3241538.96351764 1.48442237318694 0 3310450.36603496 313464.117870172 0.094689266779619 0.0637886281492296 +M520.3929T687 520.392879638155 520.291038439635 520.466503626324 686.905 685.575 687.759 75 0 9 8 8 8 4 8 7 7 8 4 4 1167 0.795917690443954 0.413408858251767 1 0 0 NA 302612.235036934 240854.431210679 0.795917690443954 0 314355.919056652 129957.521581895 0.413408858251767 0.519411571341217 +M521.1402T315 521.140241460893 521.038855268698 521.221766543333 315.109 314.225 316.167 59 0 10 8 6 2 5 4 1 6 8 8 1 [229][M+2]+ 14 1.73010624527608 0.13765423351272 1 0 0 NA 512543.286288723 886754.340582447 1.73010624527608 0 829288.174081288 114155.027964323 0.13765423351272 0.0795640348033964 +M521.2113T251 521.211282569376 521.143562230141 521.284699603462 251.3525 250.551 252.135 38 0 4 8 2 2 2 2 3 6 3 4 2 [230][M]+ 243 1.87884069897192 1.15252219573723 1 0 0 NA 167312.110917143 314352.803422033 1.87884069897192 0 71944.2026343787 82917.2903907382 1.15252219573723 0.61342198748828 +M521.3619T687 521.361891471033 521.27118616947 521.458231272309 686.734 685.575 687.596 33 0 4 7 2 5 2 5 1 1 2 1 3 7 1.54406922002154 1.48814211671888 1 0 0 NA 58169.7723873863 89818.1550790223 1.54406922002154 0 57769.0506039427 85968.5572465911 1.48814211671888 0.963779406662943 +M525.1632T317 525.163213702864 525.024407622917 525.237541926408 317.0145 316.108 318.668 26 0 3 3 2 3 7 4 3 1 0 0 0 99 2.12236846544065 1.63165274146675 1 0 0 NA 92932.3506792879 197236.690500992 2.12236846544065 0 52151.4146963748 85092.9987607092 1.63165274146675 0.768788628381729 +M535.125T294 535.125 535.11223851121 535.203320704938 294.097 293.159 295.008 83 0 10 8 8 8 8 8 8 8 8 5 4 [233][M]+ 55 0.809068244410783 0.0992530163120928 1 0 0 NA 3163850.61661176 2559771.06396005 0.809068244410783 0 3612257.54776945 358527.457312242 0.0992530163120928 0.122675703808367 +M536.1294T294 536.129360203225 536.099567918543 536.1713238065 294.082 290.9 294.627 69 0 10 8 8 8 8 8 2 7 6 0 4 [233][M+1]+ 55 0.829442531718761 0.111929295608746 1 0 0 NA 957781.942435555 794425.07916826 0.829442531718761 0 1178907.46067183 131954.281660894 0.111929295608746 0.134945208773906 +M537.1414T294 537.14137781098 537.063666405847 537.198318215935 294.075 293.605 294.975 38 0 6 6 5 6 7 7 0 0 1 0 0 [233][M+2]+ 55 1.24785853887331 0.893657460566167 1 0 0 NA 183635.7419953 229151.428691171 1.24785853887331 0 220998.785111539 197497.213090986 0.893657460566167 0.71615285926003 +M539.1574T297 539.157396380796 539.063445881207 539.222625215205 297.198 296.306 298.095 58 0 9 1 4 4 5 6 4 7 6 8 4 34 0.834636884568196 0.414857264308884 1 0 0 NA 475932.465940705 397230.79063761 0.834636884568196 0 543039.047366067 225283.693603189 0.414857264308884 0.497051199125368 +M539.1857T292 539.18573211111 539.125 539.329815990965 291.8005 290.461 292.693 84 0 10 6 8 8 8 8 8 8 8 8 4 [234][M]+ [M+K+NH3]+ 483.205 [M+Na+NH3]+ 499.179 [M+H+NH3]+ 521.161 63 0.253215759390374 0.0679666803430307 1 0 0 NA 1185011.66183881 300063.627838965 0.253215759390374 0 1264105.12836567 85917.0291796153 0.0679666803430307 0.268414100712621 +M540.1847T292 540.18466170803 540.029680441168 540.246185906118 292.2195 290.913 298.094 68 0 10 0 5 6 3 6 7 7 7 5 2 [234][M+1]+ 63 0.82636065746968 0.142560901013646 1 0 0 NA 321614.328896149 265769.428278291 0.82636065746968 0 512110.248711217 73006.8984745937 0.142560901013646 0.172516563712228 +M541.1403T315 541.140275132414 541.053059293449 541.238359987029 315.112 313.76 315.759 53 0 10 3 3 2 3 6 3 6 6 8 3 1450 1.34226520376693 0.130110055799435 1 0 0 NA 193331.087577376 259501.591661529 1.34226520376693 0 496553.732671911 64606.6338653602 0.130110055799435 0.0969331957904405 +M549.152T320 549.151960594099 549.10614700475 549.23248448486 319.998 319.311 321.137 23 0 4 1 4 5 3 5 0 1 0 0 0 5614 7.32757139104936 1.23004308180469 1 0 0 NA 412994.722163729 3026248.31078132 7.32757139104936 0 62582.1743462977 76978.7705989587 1.23004308180469 0.167865042339566 +M551.1415T302 551.141515017244 551.038286553451 551.22231907009 302.342 301.857 303.36 46 0 7 2 6 5 1 3 4 5 8 2 3 [238][M]+ [M+H]+ 550.129 51 1.51290194554745 0.841128744965716 1 0 0 NA 191431.185335078 289616.612731894 1.51290194554745 0 208540.30075718 175409.24145066 0.841128744965716 0.555970429835988 +M551.1347T276 551.134728468729 551.112915230531 551.167778621949 275.9845 275.186 276.586 34 0 10 8 1 1 0 2 0 3 8 1 0 [239][M]+ 4963 1.97132647531525 0.133905804307021 1 0 0 NA 301810.957370171 594967.93080406 1.97132647531525 0 427842.712692677 57290.6225600104 0.133905804307021 0.0679267518514948 +M553.4813T678 553.481332278947 553.403327164485 553.566757559302 677.892 677.387 678.824 23 0 2 1 3 1 3 5 1 3 4 0 0 2406 4.09251725185691 1.83344620771839 1 0 0 NA 94391.8693182182 386300.353619831 4.09251725185691 0 10310.4894725941 18903.727823248 1.83344620771839 0.447999628318365 +M557.5175T733 557.517495583002 557.392785650054 557.594206497311 733.354 732.428 734.264 80 0 10 7 8 7 7 8 8 6 7 8 4 [M+H]+ 556.504 41 0.509092102000841 0.234513941182109 1 0 0 NA 297689.498376621 151551.37247213 0.509092102000841 0 332137.969896991 77890.9843367679 0.234513941182109 0.460651305059377 +M558.487T733 558.487043092999 558.380480017172 558.595097730777 733.355 732.436 733.819 56 0 8 2 5 2 6 5 6 7 5 6 4 [M+H-CH4]+ 573.509 41 1.04022042335952 0.631273548154477 1 0 0 NA 135413.525670745 140859.915001827 1.04022042335952 0 110516.846367737 69766.3617374043 0.631273548154477 0.606865173936601 +M559.5186T966 559.518604201202 559.38514634893 559.617319580037 966.017 965.23 966.619 22 0 4 0 4 2 1 3 1 2 2 3 0 72 2.94157968528948 1.07673828266376 1 0 0 NA 30634.6033925451 90114.127006411 2.94157968528948 0 35024.5022922128 37712.22244927 1.07673828266376 0.366040834470135 +M561.4735T966 561.473507111647 561.402898559969 561.62133728874 965.971 965.193 966.55 38 0 4 2 5 4 5 4 1 3 6 2 2 [2M+K]+ 261.249 [M+K]+ 522.514 72 2.7860821051211 1.22091926742096 1 0 0 NA 116234.442247295 323838.699543921 2.7860821051211 0 48183.3389863458 58827.9669371052 1.22091926742096 0.438220849693119 +M565.1499T305 565.149924810656 565.086308443134 565.200379458678 304.615 303.888 305.405 41 0 8 8 2 4 2 1 7 5 0 0 4 [240][M]+ 286 1.31018177753477 0.604581338402813 1 0 0 NA 167177.391437404 219032.771877084 1.31018177753477 0 174100.659930502 105258.009997596 0.604581338402813 0.461448440796048 +M565.2026T259 565.202571173767 565.146055430725 565.25 258.652 257.699 262.807 73 0 10 8 8 6 7 4 7 7 3 8 4 [241][M]+ [M+H]+ 564.193 74 1.44750018240794 0.165795245932891 1 0 0 NA 1427437.01531404 2066215.34004293 1.44750018240794 0 1692201.54799582 280558.971817985 0.165795245932891 0.11453901557172 +M565.1974T284 565.197376125728 565.139529222746 565.25 283.977 282.501 288.575 37 0 7 7 1 0 3 1 4 3 3 8 0 [242][M]+ 143 2.51293931570716 0.825688782479993 1 0 0 NA 221362.292856087 556270.008733142 2.51293931570716 0 201712.164401374 166551.471435974 0.825688782479993 0.328574899250059 +M566.1851T259 566.185139296303 566.10926490207 566.224106021671 258.597 257.719 259.586 45 0 10 8 6 0 1 2 6 4 0 8 0 [241][M+1]+ 74 1.60854022916166 0.178867309657286 1 0 0 NA 411525.806280921 661955.814741049 1.60854022916166 0 566059.331702571 101249.50976804 0.178867309657286 0.111198530452986 +M568.2364T302 568.236364630722 568.139796650155 568.320564528288 302.3485 301.744 303.36 32 0 2 2 3 3 0 2 4 4 7 2 3 [243][M]+ 2745 3.08160969379462 1.74137652923866 1 0 0 NA 214874.467418946 662159.241747181 3.08160969379462 0 17702.4416773546 30826.6164471615 1.74137652923866 0.565086659983331 +M573.177T523 573.176958660091 573.103879715972 573.233700410466 522.944 522.199 523.733 48 0 5 0 4 6 8 8 8 7 0 0 2 [244][M]+ 7878 1.14615365289394 1.06988304664898 1 0 0 NA 159261.216146453 182537.824650588 1.14615365289394 0 100290.7737193 107299.398537588 1.06988304664898 0.933455164538906 +M579.25T285 579.25 579.136322529653 579.294814254138 285.293 281.979 285.886 30 0 10 8 0 0 0 0 2 0 1 8 1 [245][M]+ 77 2.63830638666939 0.123801730114278 1 0 0 NA 669590.064833614 1766583.74450089 2.63830638666939 0 822887.27265537 101874.868043755 0.123801730114278 0.0469246978818735 +M580.2325T285 580.232484881018 580.166997090187 580.260860334505 285.305 284.347 285.886 21 0 8 5 0 0 0 0 0 0 0 8 0 [245][M+1]+ 77 2.74376608437177 0.588328699313894 1 0 0 NA 217623.973587256 597109.277874932 2.74376608437177 0 226928.588074804 133508.601059188 0.588328699313894 0.214423781482305 +M581.1992T270 581.199222083745 581.051831138786 581.242695384145 270.31 268.987 276.366 57 0 8 5 2 6 5 5 6 4 4 5 4 [246][M]+ 9016 1.17462566930136 0.604548366880149 1 0 0 NA 215132.402773905 252700.042596708 1.17462566930136 0 239292.704648171 144664.013801386 0.604548366880149 0.514673212649713 +M587.151T462 587.15100117671 587.068906433282 587.224381519231 461.95 460.872 462.973 29 0 2 3 1 7 5 4 2 4 0 1 0 [248][M]+ 3047 4.88329267335584 1.96992166955338 1 0 0 NA 174365.077512683 851475.705506808 4.88329267335584 0 17761.7532187262 34989.2625548283 1.96992166955338 0.403400287740615 +M593.25T335 593.25 593.191036221363 593.282056401849 334.657 333.212 335.454 31 0 10 1 0 0 0 0 4 3 1 8 4 [250][M]+ 121 2.70469707920211 0.169212509464407 1 0 0 NA 258232.33774232 698440.249647188 2.70469707920211 0 281010.724792342 47550.5299285241 0.169212509464407 0.0625624624530319 +M593.375T1009 593.375 593.355385336508 593.415664204941 1008.635 1007.95 1009.79 86 0 10 8 8 8 8 8 8 8 8 8 4 [251][M]+ 65 0.764271089145323 0.141158064993627 1 0 0 NA 1947588.78031621 1488485.79833948 0.764271089145323 0 1940300.52475351 273889.067580324 0.141158064993627 0.184696329611895 +M593.375T1039 593.375 593.296762904637 593.414153518376 1038.65 1038.09 1043.09 38 0 4 3 2 1 6 1 1 4 5 8 3 [252][M]+ 8125 1.44087473443015 1.40034708036193 1 0 0 NA 173194.815887317 249552.034346317 1.44087473443015 0 117608.905182199 164693.286996456 1.40034708036193 0.971872881729545 +M594.375T1009 594.375 594.324716467139 594.41970214495 1008.63 1007.94 1009.79 83 0 10 8 7 7 8 8 8 8 8 8 3 [251][M+1]+ 65 0.78589644203536 0.11185402567169 1 0 0 NA 780136.691291046 613106.649986871 0.78589644203536 0 803984.967801044 89928.9552280705 0.11185402567169 0.142326672687312 +M595.2347T249 595.234654751555 595.148907636621 595.27544888405 248.5395 247.569 249.497 60 0 10 0 8 7 4 8 8 3 0 8 4 200 1.09988543597638 0.0951133538998556 1 0 0 NA 321067.444522619 353137.406196581 1.09988543597638 0 381066.115389429 36244.476292278 0.0951133538998556 0.0864756917300417 +M595.2351T255 595.235075439337 595.145818418085 595.269600137897 254.857 254.453 255.742 22 0 6 1 0 0 0 0 0 0 7 8 0 [253][M]+ 5785 2.99127854506668 0.784768738009291 1 0 0 NA 287914.833379377 861233.463894178 2.99127854506668 0 107576.076749576 84422.3419907555 0.784768738009291 0.262352277190488 +M595.3515T1009 595.351504190295 595.303862556754 595.438886404836 1008.54 1007.51 1014.7 27 0 3 2 3 0 4 1 2 5 4 2 0 65 2.92152917343198 1.47090378735451 1 0 0 NA 129399.487761269 378044.378521701 2.92152917343198 0 43027.5339288341 63289.362616447 1.47090378735451 0.503470511515246 +M596.1964T249 596.196351237674 596.146371283634 596.274630594211 248.528 247.569 249.331 29 0 1 0 8 2 2 2 3 1 0 8 2 200 3.06676506238115 2.44948974278318 1 0 0 NA 222826.560079533 683356.709422487 3.06676506238115 0 11852.9837939902 29033.7622247543 2.44948974278318 0.798721027844665 +M597.1354T266 597.135408267562 597.007268965433 597.209439981697 265.683 264.888 271.327 31 0 2 2 4 2 2 1 2 3 7 2 4 [M+K]+ 558.169 67 3.18934281267124 1.73467597943725 1 0 0 NA 280173.47561477 893569.260753087 3.18934281267124 0 21916.9097865362 38018.7369501976 1.73467597943725 0.543897624471536 +M609.1945T272 609.194452449274 609.126931946977 609.263796433402 272.1845 271.175 272.754 24 0 4 1 1 0 0 1 0 4 4 8 1 240 2.06072923685556 1.4543138993169 1 0 0 NA 137551.508585964 283456.415316686 2.06072923685556 0 85861.6272877338 124869.757982518 1.4543138993169 0.70572779446562 +M609.375T985 609.375 609.327295199263 609.42731492426 984.6035 983.97 985.357 76 0 10 2 7 7 8 6 8 8 8 8 4 [257][M]+ 8881 0.659602428746247 0.150674224482844 1 0 0 NA 286550.444459891 189009.369124061 0.659602428746247 0 305911.122752385 46092.9211813917 0.150674224482844 0.228431882473873 +M609.3627T959 609.362698683365 609.289265046556 609.473592486402 959.35 958.448 960.255 33 0 4 0 0 0 4 0 2 6 7 8 2 [258][M]+ 6998 3.29606709100959 1.15677197235934 1 0 0 NA 223434.529591958 736455.199983262 3.29606709100959 0 58487.0290125369 67656.1559082705 1.15677197235934 0.350955226462039 +M610.3749T985 610.374933467106 610.30505158416 610.448266457397 984.528 983.964 985.357 53 0 8 1 4 4 4 0 7 6 7 8 4 [257][M+1]+ 8860 1.00445847929266 0.565770545968964 1 0 0 NA 98192.5709640833 98630.3605084195 1.00445847929266 0 111532.058547375 63101.553657391 0.565770545968964 0.56325926619424 +M611.1787T272 611.178697217889 611.125 611.226199062796 271.562 270.695 272.382 41 0 10 8 3 0 0 1 1 1 5 8 4 [2M+K]+ 286.118 [M+H-H20]+ 628.194 37 3.23098282351771 0.215214526185089 1 0 0 NA 525410.468992783 1697592.20061207 3.23098282351771 0 826759.925704481 177930.74567931 0.215214526185089 0.0666096163119729 +M611.1321T268 611.132129951736 611.077111907184 611.171929598712 268.1325 267.649 268.803 50 0 5 0 7 8 8 7 5 6 0 0 4 202 1.2741861957365 1.233652752887 1 0 0 NA 437138.251074112 556995.525147032 1.2741861957365 0 202230.586983963 249482.320350719 1.233652752887 0.96818876002178 +M611.2133T263 611.213270387482 611.168283387923 611.279084188414 262.956 262.219 263.549 41 0 4 1 4 7 8 3 2 6 0 2 4 [259][M]+ 6050 1.71358543453884 1.127839316668 1 0 0 NA 155076.338791566 265736.555394838 1.71358543453884 0 50586.7378167572 57053.7118117148 1.127839316668 0.658175130305964 +M611.2367T253 611.236670925115 611.189072282833 611.291339359145 253.334 252.736 254.316 30 0 10 1 0 0 0 0 3 1 7 8 0 [260][M]+ 194 2.06712597972669 0.145192163773376 1 0 0 NA 131174.897078242 271155.037638409 2.06712597972669 0 207947.733519686 30192.3813814925 0.145192163773376 0.0702386623734335 +M612.1437T271 612.143728260829 612.056850504764 612.231378362742 270.908 267.483 272.174 37 0 3 8 1 3 8 3 1 2 4 4 0 37 3.9521093203515 1.66444292640392 1 0 0 NA 368998.602027054 1458322.81426779 3.9521093203515 0 81848.072406324 136231.445156502 1.66444292640392 0.421153058148675 +M625.3149T967 625.314907868892 625.206454890569 625.365545377767 967.066 966.08 968.027 38 0 2 1 1 0 4 4 4 6 6 7 3 422 1.60738243503903 1.96271621676587 1 0 0 NA 74232.4036866983 119319.861796725 1.60738243503903 0 11287.7495705985 22154.6491330056 1.96271621676587 1.22106362118995 +M627.1644T357 627.164447236839 627.061857913922 627.238331475539 357.101 356.059 358.015 35 0 7 0 4 5 3 5 5 2 1 2 1 [263][M]+ [M+H]+ 626.157 346 1.70856869031385 0.823743165536317 1 0 0 NA 144200.357030212 246376.215153899 1.70856869031385 0 174831.733179627 144016.445325587 0.823743165536317 0.482124698998787 +M635.375T1056 635.375 635.28575260078 635.459471525534 1055.89 1055.11 1056.51 39 0 8 8 1 0 7 1 2 4 6 2 0 [264][M]+ [M+K+HCOOH]+ 550.415 45 1.67769809893859 0.574057522497978 1 0 0 NA 77550.1403637468 130105.723060679 1.67769809893859 0 132506.240466252 76066.204117578 0.574057522497978 0.342169740110668 +M637.4168T982 637.416771280833 637.375 637.484505258809 982.075 981.468 982.709 45 0 7 3 4 4 4 4 4 4 4 4 3 [265][M]+ 391 1.27445141840359 0.795083752637922 1 0 0 NA 129009.555941094 164416.411556745 1.27445141840359 0 79987.2324498137 63596.5489393196 0.795083752637922 0.623863523675042 +M641.1639T235 641.163858561428 641.057931354017 641.242112034924 234.6115 233.448 235.458 24 0 2 2 2 4 4 3 3 2 0 0 2 106 3.11787269491391 1.65240591933239 1 0 0 NA 231566.787285821 721995.763127396 3.11787269491391 0 9384.95408026594 15507.7536748941 1.65240591933239 0.529978636404211 +M641.3852T398 641.385208859632 641.314103665158 641.475501212343 397.973 396.866 399.507 53 0 5 2 5 7 5 7 7 3 6 2 4 [266][M]+ [M+H-C6H10O4]+ 786.431 96 1.24886712163852 1.39964407157844 1 0 0 NA 461804.502068845 576732.459258431 1.24886712163852 0 187273.145637368 262115.748057188 1.39964407157844 1.12073097876265 +M641.3779T299 641.377898879056 641.250646715227 641.466696004201 298.517 297.955 299.461 31 0 4 1 1 6 4 3 0 4 2 6 0 [267][M]+ 2113 2.34699325094907 1.33157905080468 1 0 0 NA 160205.993824672 376002.386268095 2.34699325094907 0 54223.6669629988 72203.0989857391 1.33157905080468 0.567355296086267 +M642.3764T398 642.376394549901 642.258487374285 642.482115758819 398.014 396.422 398.831 31 0 2 2 2 5 4 3 4 3 4 1 1 [266][M+1]+ 96 3.7804952283442 2.00819226325548 1 0 0 NA 149962.221558296 566931.463033034 3.7804952283442 0 36251.8024546174 72800.5892184286 2.00819226325548 0.531198200753988 +M725.5339T242 725.533862445493 725.377234877424 725.619062181323 242.478 242.015 243.371 26 0 2 2 3 1 4 2 2 1 4 4 1 27 8.01084074993095 2.11402129858458 1 0 0 NA 2689159.78826608 21542430.8149176 8.01084074993095 0 44093.9813755757 93215.6157673589 2.11402129858458 0.263895059779188 +M726.0061T243 726.006089713558 725.875318049518 726.124636109136 242.902 242.455 243.81 25 0 6 6 1 1 0 3 1 4 1 2 0 [271][M]+ [M+K]+ 687.038 27 2.14467235394618 1.11554731235193 1 0 0 NA 84288.4112694532 180771.025407642 2.14467235394618 0 109714.256142412 122391.443566359 1.11554731235193 0.520148129060054 +M731.0375T243 731.037544068433 730.886272619534 731.124372403739 242.912 242.037 243.81 50 0 6 5 6 3 5 4 2 6 7 4 2 [M+K+CF3COOH]+ 558.094 27 1.2314740644481 1.25112141124345 1 0 0 NA 201628.424972635 248300.176009321 1.2314740644481 0 131821.94095662 164925.252802497 1.25112141124345 1.01595433258609 +M732.1165T243 732.116453392047 732.005839144308 732.241334860013 242.902 242.438 243.811 23 0 2 3 3 2 0 2 1 1 6 3 0 [272][M]+ [M+K]+ 693.152 27 3.33664927097683 1.9897173401719 1 0 0 NA 53395.6462946824 178162.544282488 3.33664927097683 0 14473.3005674157 28797.7771085068 1.9897173401719 0.596321992089205 +M787.437T398 787.437009570694 787.290283117844 787.495028103945 398.203 397.285 399.083 73 0 9 4 6 7 7 8 7 8 6 7 4 [275][M]+ [M+H]+ 786.431 96 0.660893507047569 0.428900761083981 1 0 0 NA 981104.896107253 648405.855569863 0.660893507047569 0 1062519.76595601 455715.536285305 0.428900761083981 0.648971061918922 +M788.4296T398 788.429613274795 788.318271208277 788.489897670296 398.1945 396.875 399.54 68 0 8 2 6 8 8 7 7 7 7 5 3 [275][M+1]+ 96 0.884432075602014 0.659184068564954 1 0 0 NA 453296.545240909 400910.00437064 0.884432075602014 0 473024.702241472 311810.34775526 0.659184068564954 0.745319043428249 +M789.4071T398 789.407058712579 789.32614636362 789.487394315868 398.195 396.85 399.507 35 0 3 2 5 5 4 4 6 2 2 1 1 [2M+K]+ 375.219 96 2.66139436310061 1.5680476067695 1 0 0 NA 163351.892523382 434743.805963544 2.66139436310061 0 57494.0300411423 90153.376209547 1.5680476067695 0.589182733874388 +M803.4209T379 803.420947580372 803.26769668974 803.493868743379 379.109 376.467 380.761 30 0 2 0 2 5 3 3 3 4 2 3 1 267 2.42476945506291 1.98436860467966 1 0 0 NA 58849.6635819202 142696.866694168 2.42476945506291 0 16676.9996059248 33093.3144382522 1.98436860467966 0.818374134718789 +M897.0021T280 897.002065550904 896.884643718108 897.112695758311 279.908 278.787 281.268 31 0 1 0 7 3 5 3 2 5 0 3 2 [279][M]+ [M+Na]+ 874.006 35 3.86316224438694 2.44948974278318 1 0 0 NA 991652.962115831 3830916.28278035 3.86316224438694 0 41467.084382041 101573.197856934 2.44948974278318 0.634063388443551
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/w4mclstrpeakpics.xml Sun Jun 18 23:25:58 2017 -0400 @@ -0,0 +1,283 @@ +<tool id="w4mclstrpeakpics" name="View Cluster_Peaks" version="0.98.1"> + <description>Visualize sample-cluster peaks</description> + + <requirements> + <requirement type="package" version="3.3.1">r-base</requirement> + <requirement type="package" version="1.1_4">r-batch</requirement> + <requirement type="package" version="1.4.2">r-reshape2</requirement> + <requirement type="package" version="0.4_10">r-sqldf</requirement> + </requirements> + + <stdio> + <exit_code range="1:" level="fatal" /> + </stdio> + + + <command detect_errors="exit_code"><![CDATA[ + Rscript $__tool_directory__/w4mclstrpeakpics_wrapper.R + data_matrix_path '$dataMatrix_in' + variable_metadata_path '$variableMetadata_in' + sample_metadata_path '$sampleMetadata_in' + sample_selector_column_name '$sampleSelectorColumnName' + sample_selector_value '$sampleSelectorValue' + output_pdf '$outputFigure' + output_tsv '$outputTable' + output_rdata '$outputRdata' + r_package_archive $__tool_directory__/w4mclstrpeakpics_0.98.1.tar.gz + ; echo exit code $? + ]]></command> + + <inputs> + <param name="dataMatrix_in" label="Data matrix file" type="data" format="tabular" help="variable x sample, decimal: '.', missing: NA, mode: numerical, separator: tab" /> + <param name="sampleMetadata_in" label="Sample metadata file" type="data" format="tabular" help="sample x metadata columns, separator: tab" /> + <param name="variableMetadata_in" label="Variable metadata file" type="data" format="tabular" help="variable x metadata columns, separator: tab" /> + <param name="sampleSelectorColumnName" label="Selector-column name" type="text" value = "sampleType" help="Name of column containing selector values." /> + <param name="sampleSelectorValue" label="Selector value" type="text" value = "pool" help="Value to match in sample-selector column." /> + </inputs> + <outputs> + <data name="outputTable" label="${tool.name}_${sampleSelectorValue}_table" format="tabular" ></data> + <data name="outputFigure" label="${tool.name}_${sampleSelectorValue}_figure" format="pdf" ></data> + <data name="outputRdata" label="${tool.name}_${sampleSelectorValue}_RData" format="rdata" ></data> + </outputs> + + <tests> + <test> + <param name="dataMatrix_in" value="input_dataMatrix.tsv"/> + <param name="sampleMetadata_in" value="input_sampleMetadata.tsv"/> + <param name="variableMetadata_in" value="input_variableMetadata.tsv"/> + <param name="sampleSelectorColumnName" value="sampleType"/> + <param name="sampleSelectorValue" value="pool"/> + <output name="outputTable"> + <assert_contents> + <has_text text="0.464572" /> + <has_text text="0.114304" /> + <has_text text="0.131016" /> + <has_text text="0.0701871" /> + <has_text text="0.0661764" /> + <has_text text="0.0384358" /> + <has_text text="0.0614973" /> + <has_text text="0.0260695" /> + <has_text text="0.0193850" /> + <has_text text="0.00835561" /> + </assert_contents> + </output> + </test> + </tests> + + + + <help> + <![CDATA[ + +**Author** Arthur Eschenlauer (University of Minnesota, esch0041@umn.edu) + +-------------------------------------------------------------------------- + + +**R package** + +The *w4mclstrpeakpics* package is available from the Hegeman lab github repository (https://github.com/HegemanLab/w4mclstrpeakpics/releases). + +----------------------------------------------------------------------------------------------------------------------------------------- + + +**Tool updates** + +See the **NEWS** section at the bottom of this page + +--------------------------------------------------- + +================================== +Visualize W4M sample-cluster peaks +================================== + +----------- +Description +----------- + +Produce a figure to assess the similarities and differences among peaks in a cluster of samples using XCMS-preprocessed data files as input. + +----------------- +Workflow Position +----------------- + + - Upstream tool category: Preprocessing + - Downstream tool categories: (Not applicable.) + +---------- +Motivation +---------- + +GC-MS1 and LC-MS1 experiments seek to resolve chemicals as features that have distinct chromatographic behavior and (after ionization) mass-to-charge ratio. +Data for a sample are collected as MS intensities, each of which is associated with a position on a 2D plane with dimensions of m/z ratio and chromatographic retention time. +Ideally, features would be sufficiently reproducible from sample-run to sample-run to identify features that are commmon among samples and those that differ. +However, the chromatographic retention time for a chemical can vary from one run to another. +In the Workflow4Metabolomics (W4M, [Giacomoni *et al.*, 2014]) "flavor" of Galaxy, the XCMS [Smith *et al.*, 2006] preprocessing tools provide for "retention time correction" to align features among samples. + +In a typical GC-MS or LC-MS experiment, a pooled sample is repeatedly injected for quality control. +Since this is the same mixture for each injection, the identified peaks would be expected to be identical for all injections. +However, the parameters for peak-picking can exacerbate injection-to-injection variation in performance of the experimental apparatus. +This tool exists to assess the variation in the peaks picked among pooled samples, replicates, or indeed any cluster of samples. + +----------- +Input files +----------- + ++---------------------------+------------+ +| File | Format | ++===========================+============+ +| Data matrix | tabular | ++---------------------------+------------+ +| Sample metadata | tabular | ++---------------------------+------------+ +| Variable metadata | tabular | ++---------------------------+------------+ + + +---------- +Parameters +---------- + +Data matrix file + | variable x sample **dataMatrix** (tabular separated values) file of the numeric data matrix, with . as decimal, and NA for missing values; the table must not contain metadata apart from row and column names; the row and column names must be identical to the rownames of the sample and variable metadata, respectively (see below) + | + +Sample metadata file + | sample x metadata **sampleMetadata** (tabular separated values) file of the numeric and/or character sample metadata, with . as decimal and NA for missing values + | + +Variable metadata file + | variable x metadata **variableMetadata** (tabular separated values) file of the numeric and/or character variable metadata, with . as decimal and NA for missing values + | + +Selector-column name (default = "sampleType") + | column of W4M/XCMS sampleMetadata holding selector string values. + | + +Selector value (default = "pool") + | value within selector column to identify samples for assessment. + | + +Include named classes (default = filter-out) + | *filter-in* - include only the named sample classes + | *filter-out* - exclude only the named sample classes + | + + +Column that names the sample-class (default = 'class') + | name of the column in sample metadata that has the values to be tested against the 'classes' input parameter + | + +Column that names the sample (default = 'sampleMetadata') + | name of the column in sample metadata that has the name of the sample + | + + +------------ +Output files +------------ + + +View Cluster_Peaks_<SelectorName>_figure + | (PDF) the output figure, described below. + | + +View Cluster_Peaks_<SelectorName>_table + | (tabular separated values) table of the values plotted in the upper-left graph in the output figure. + | + +View Cluster_Peaks_<SelectorName>_rdata + | (R data) RData containing all processing and plotting intermediates.. + | + + +------ +Graphs +------ + + +**The "Feature Number and Likelihood" graph** + +The upper left graph in the output figure shows the following: + +* The X axis reflects the number of samples in which a given feature is present (“the prevalance of a feature among the samples”). +* For open circles, the Y axis reflects the number of features having the number of samples reflected on the X axis. +* For solid triangles, the Y axis reflects the relative likelihood of features having the number of samples reflected on the X axis, calculated as + + .. math:: \frac{(number\hspace{1 mm}of\hspace{1 mm}features) (number\hspace{1 mm}of\hspace{1 mm}samples\hspace{1 mm}per\hspace{1 mm}feature)}{maximum(number\hspace{1 mm}of\hspace{1 mm}samples\hspace{1 mm}per\hspace{1 mm}feature)} + +Ideally, there would be an upward trend from left to right; if not, XCMS peak-picking parameters may need to be adjusted to suppress low-intensity “noise” peaks or to address peak-splitting. + + +**The "Peak Intensity" graph** + +The lower left graph in the output figure presents the data in the upper figure without summarization, so that “the eye” can do the interpretation. It shows the following: + +* The X axis reflects the number of samples in which a given feature is present (“the prevalance of a feature among the samples”). +* The Y axis reflects the intensity each sample for each feature having the number of samples reflected on the X axis. + +Ideally, there would be an upward trend from left to right, with more points on the right; if not, XCMS peak-picking parameters may need to be adjusted to suppress low-intensity “noise” peaks or to address peak-splitting. + + +**The "Symbol area/intensity reflect ion intensity" graph** + +The upper right graph in the output figure shows the following: + +* The X axis reflects the corrected retention time for each feature shown. +* The Y axis reflects the m/z for each feature shown. +* Symbol area reflects intensity for a feature for one sample. +* Overlapping symbols make the overlapping area darker, so the area and darkness reflect the aggregated intensity of a feature. (It is doubtful that a densitometer would be able to recover aggregate intensities accurately from this graph, but philosophically that is how this graph is designed.) +* The graph is not designed to communicate prevalence of a feature among the samples, but the hue of the symbol reflects the prevalance, albeit subtly. + +Consequently, if the graph has a lot of large, dark, blueish symbols for repeated runs of a pooled sample, there is strong evidence that the XCMS peak-picking parameters need adjustment to make peak-picking more consistent. + + +**The "Symbol size/shape reflects prevalence" graph** + +By contrast with the area/intensity graph, lower right graph’s primary purpose is to communicate prevalence of a feature among the samples. It`shows the following: + +* The X axis reflects the corrected retention time for each feature shown. +* The Y axis reflects the m/z for each feature shown. +* Symbol size and shape reflect the prevalence of a feature among the samples. +* “Vividness” of color reflects the aggregate intensity across all samples for a feature, in an attempt to draw attention to the more intense features. + +Consequently, if the graph has a lot of small, vivid symbols for repeated runs of a pooled sample, there is strong evidence that the XCMS peak-picking parameters need adjustment to make peak-picking more consistent. + + +--------------- +Working example +--------------- + +**Input files** + ++-------------------+----------------------------------------------------------------------------------------------------------------+ +| Input File | Download from URL | ++===================+================================================================================================================+ +| Data matrix | https://raw.githubusercontent.com/HegemanLab/w4mclstrpeakpics/master/tests/testthat/input_dataMatrix.tsv | ++-------------------+----------------------------------------------------------------------------------------------------------------+ +| Sample metadata | https://raw.githubusercontent.com/HegemanLab/w4mclstrpeakpics/master/tests/testthat/input_sampleMetadata.tsv | ++-------------------+----------------------------------------------------------------------------------------------------------------+ +| Variable metadata | https://raw.githubusercontent.com/HegemanLab/w4mclstrpeakpics/master/tests/testthat/input_variableMetadata.tsv | ++-------------------+----------------------------------------------------------------------------------------------------------------+ + +**Other input parameters** + ++------------------------------------+-----------------+ +| Input Parameter | Value | ++====================================+=================+ +| Selector-column name | sampleType | ++------------------------------------+-----------------+ +| Selector value | pool | ++------------------------------------+-----------------+ + + + + ]]> + </help> + <citations> + <citation type="doi">10.1021/ac051437y</citation> + <citation type="doi">10.1093/bioinformatics/btu813</citation> + </citations> + <!-- + vim:noet:sw=4:ts=4 +--> </tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/w4mclstrpeakpics_wrapper.R Sun Jun 18 23:25:58 2017 -0400 @@ -0,0 +1,134 @@ +#!/usr/bin/env Rscript + +library(batch) ## parseCommandArgs + +######## +# MAIN # +######## + +argVc <- unlist(parseCommandArgs(evaluate=FALSE)) + +##------------------------------ +## Initializing +##------------------------------ + +## options +##-------- + +strAsFacL <- options()$stringsAsFactors +options(stringsAsFactors = FALSE) + +## libraries +##---------- + +# begin HACK - suppress " Can't find a usable init.tcl ... probably means that Tcl wasn't installed properly" issue +library("gsubfn") +options(gsubfn.engine = "R") +# end HACK + +r_package_archive <- as.character(argVc["r_package_archive"]) +install.packages(r_package_archive, repos = NULL, type = "source") +suppressMessages( library("w4mclstrpeakpics") ) + +## constants +##---------- + +modNamC <- "w4mclsltrpeakpics" ## module name + +topEnvC <- environment() +flgC <- "\n" + +## functions +##---------- + + +## log file +##--------- + +my_print <- function(x, ...) { cat(c(x, ...))} + +my_print("\nStart of the '", modNamC, "' Galaxy module call: ", + format(Sys.time(), "%a %d %b %Y %X"), "\n", sep="") + +## arguments +##---------- + +# files + +output_pdf <- as.character(argVc["output_pdf"]) +output_tsv <- as.character(argVc["output_tsv"]) +output_rdata <- as.character(argVc["output_rdata"]) +data_matrix_path <- as.character(argVc["data_matrix_path"]) +variable_metadata_path <- as.character(argVc["variable_metadata_path"]) +sample_metadata_path <- as.character(argVc["sample_metadata_path"]) + +# other parameters + +sample_selector_column_name <- as.character(argVc["sample_selector_column_name"]) +sample_selector_value <- as.character(argVc["sample_selector_value"]) + +##------------------------------ +## Computation +##------------------------------ + +# from 'demo(error.catching)' +tryCatch.W.E <- function(expr) { + W <- NULL + w.handler <- function(w){ + # warning handler + W <<- w + invokeRestart("muffleWarning") + } + list( + value = withCallingHandlers( + tryCatch(expr, error = function(e) e) + , warning = w.handler + ) + , warning = W + ) +} + +result <- cluster_peak_assessment( + sample_selector_column_name = sample_selector_column_name +, sample_selector_value = sample_selector_value +, sample_metadata_path = sample_metadata_path +, variable_metadata_path = variable_metadata_path +, data_matrix_path = data_matrix_path +, output_pdf = output_pdf +, output_tsv = output_tsv +, output_rdata = output_rdata +, failure_action = my_print +) + + +my_print("\nResult of '", modNamC, "' Galaxy module call to 'w4mclassfilter::w4m_filter_by_sample_class' R function: ", + as.character(result), "\n", sep = "") + +##-------- +## Closing +##-------- + +my_print("\nEnd of '", modNamC, "' Galaxy module call: ", + as.character(Sys.time()), "\n", sep = "") + +#sink() + +if (!file.exists(output_pdf)) { + print(sprintf("ERROR %s::w4m_filter_by_sample_class - file '%s' was not created", modNamC, output_pdf)) +} + +if (!file.exists(output_tsv)) { + print(sprintf("ERROR %s::w4m_filter_by_sample_class - file '%s' was not created", modNamC, output_tsv)) +} + +if (!file.exists(output_rdata)) { + print(sprintf("ERROR %s::w4m_filter_by_sample_class - file '%s' was not created", modNamC, output_rdata)) +} + +# 'stop' causes Rscript to return a non-zero exit code +if( !result ) { + stop(sprintf("ERROR %s::w4m_filter_by_sample_class - method failed", modNamC)) +} + +# exit with status code zero +q(save = "no", status = 0, runLast = FALSE)