Mercurial > repos > recetox > matchms_formatter
view test-data/filtering/normalise_intensities.msp @ 22:f76a397afbe1 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b797ce0fea5cb3d9a0cf0ec31a21f9b73f112b4e
author | recetox |
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date | Mon, 15 Jan 2024 12:25:49 +0000 |
parents | 60f34912b3de |
children |
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IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 57 138.9121 0.31238713555387226 148.9337 0.03093306182282099 175.0641 0.8212827951680125 186.1095 0.08204982258791635 196.8658 0.6559932163262051 198.8647 0.6651371915222478 200.8848 0.23744477531380626 206.9034 0.8013745219687375 216.9205 1.0 234.0134 0.0782063439003671 254.8252 0.7282800074828951 256.8215 0.9622769161885076 258.8237 0.4763537140000675 266.8652 0.30071259242448867 268.8537 0.09477374975849262 306.9914 0.09719532503059093 312.7841 0.30826464301376666 316.7777 0.3291912033047409 322.8157 0.1937471210787636 324.9549 0.2643519782137348 334.849 0.12814188059875428 342.8093 0.10076000453880525 349.9455 0.06288990023828728 350.9875 0.18863026217733847 351.941 0.06028888882073866 366.8281 0.09978532677864431 370.7418 0.29948334289140294 372.7383 0.5941806076478868 382.8218 0.3930228749651156 384.8177 0.2548937827568335 392.7685 0.33468631642219476 413.2664 0.1216236349083192 426.7772 0.1665751647616974 428.7834 0.262351377128715 434.7287 0.3049380667756389 436.8161 0.11363104420121628 440.7322 0.32516890182380237 442.7401 0.25367480687076976 450.7016 0.268730177228078 460.7076 0.13889274619185038 462.7862 0.06512774590050817 484.7242 0.13107299809554185 486.7743 0.14984380989766222 488.6825 0.376229111528872 492.744 0.23498572423077985 494.8953 0.22046305013846423 498.8794 0.20888946475832396 500.8484 0.19997396320500985 502.7832 0.10941688619559184 510.763 0.15302388699601627 518.7415 0.13013699218282798 546.6093 0.2201034418250904 550.6949 0.18721924576097057 566.5977 0.15860704680182902 612.6927 0.061506545999871196 676.6436 0.06080508591528995 800.4451 0.08562814917948829 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C002 RETENTION_TIME: 520.25 RETENTION_INDEX: 1234.5 NUM PEAKS: 35 131.1733 0.0018370867419900284 267.2688 0.005686981655625982 279.0196 0.0018132970906277511 289.6491 0.04332185234360982 301.1565 0.014148024487841387 309.1649 0.01681316793110052 310.1623 0.2751824048272655 311.1658 0.012228114653210135 312.0296 0.03610959011940033 330.6757 0.011801281686240601 525.375 1.0 526.3783 0.16925822001818533 527.3812 0.022027643545069038 551.3321 0.10399173449088443 552.3348 0.026404532249270578 553.3314 0.00243163889393971 562.3269 0.0070232353973927655 578.2905 0.007060689144739971 619.3008 0.004418147454139941 624.296 0.010984767633625341 813.5403 0.023348169508005768 814.5336 0.005465242427736922 955.1171 0.0021642368399005527 1047.7378 0.1401206216753359 1048.7399 0.08476366539149328 1049.7432 0.027900654796038715 1050.7453 0.006342696149667753 1069.7158 0.004727978454800783 1074.1979 0.0031698615710057058 1075.1968 0.03107427758042852 1076.2004 0.009706253222314986 1101.6535 0.0018856526994021623 1206.3127 0.003483399747305716 1216.8041 0.004136052723591693 1217.807 0.0033217691254826334 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C003 RETENTION_TIME: 483.67 NUM PEAKS: 26 265.2529 0.0027793206039538215 266.2564 0.00034733340430054716 279.6362 0.0072989959038771346 280.6546 0.002163778266032735 288.6414 0.049436024927126176 378.2093 0.0037436610481220017 379.1966 0.0007096996877780199 522.3565 1.0 523.354 0.29384865685493955 549.3267 0.015478600450010918 576.2749 0.0018060599048590942 577.3074 0.0005756721239330571 617.2778 0.0005681454143142512 625.4543 0.0009879705613649104 796.9808 0.0033198455052339984 797.9841 0.0015573701420036753 809.9883 0.0030801977705220513 810.9916 0.0016141198844341264 1043.7028 0.035297475152995465 1044.7068 0.020362011126266247 1045.706 0.0068462763386867055 1046.7131 0.0015906756058816994 1058.1594 0.00506614361447774 1059.1626 0.0016160049240511426 1071.1639 0.0037806052815603864 1072.1671 0.0012462539997079428 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C004 RETENTION_TIME: 473.48 NUM PEAKS: 24 124.1405 0.0005181964913289414 170.2437 9.837442556482469e-05 275.6336 0.002226328996889195 296.147 0.015137694616192635 482.3247 0.011589847063758851 483.3283 0.00288178272643532 496.34 1.0 497.3442 0.2653231515567137 498.3462 0.04232013408533278 499.3493 0.005420441717160338 770.964 0.003915707588825487 771.9675 0.0018021637295703144 783.9721 0.0007822882222085712 784.9749 0.0002880447335267696 949.6233 0.0006367701791743273 950.6274 0.00029216205711611197 991.6726 0.11294353509394345 992.6749 0.06067284320350776 993.6787 0.01901492598860482 994.6801 0.004257539105397458 1017.6897 0.013371955835345416 1018.6656 0.00958844553208827 1019.6555 0.004583362385803359 1020.6591 0.0009913747329363162 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C005 RETENTION_TIME: 41.72 NUM PEAKS: 20 218.1386 0.15798873862212878 337.0623 1.0 338.0654 0.09890394032518758 353.0361 0.4179579198062785 359.0443 0.5462303157441691 360.0459 0.0566706776455141 375.018 0.3288449119592981 376.0216 0.03090241565776916 381.0261 0.15250232222627247 396.9999 0.1163570494660839 417.0027 0.1558882553976487 418.9966 0.049466444781898614 432.9764 0.11028677643551825 438.9851 0.12751548668671656 440.9796 0.037939268467062706 454.9592 0.11074974998154162 456.9603 0.042570661713847026 470.9263 0.04096521385282981 512.8989 0.04592824335196862 572.871 0.03930742730214083