Mercurial > repos > recetox > matchms
view test-data/similarity/fill.mgf @ 0:30e680e555d4 draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
author | recetox |
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date | Tue, 22 Mar 2022 16:07:32 +0000 |
parents | |
children | ba5e9bd05d5b |
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SPECTRUMTYPE=Centroid NUM PEAKS=5 148.083 6444124.0 150.9966 13505497.0 258.0099 3216933.0 278.8998 1588478.0 280.0989 11446380.0 END IONS BEGIN IONS NAME=C056 IONMODE=Negative RETENTIONTIME=50.55 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 143.0804 9023795.0 235.0874 30725201.0 247.0975 42192032.0 315.08 444337895.0 316.0837 48279316.0 END IONS BEGIN IONS NAME=C057 IONMODE=Negative RETENTIONTIME=39.38 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 138.05 11589913.0 274.8004 7399559.0 386.7156 5744862.0 504.6304 5051649.0 584.623 2769986.0 END IONS BEGIN IONS NAME=C058 IONMODE=Negative RETENTIONTIME=37.83 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 136.0489 91083916.0 400.7495 6533309.0 410.7787 4155900.0 528.7721 2343823.0 542.6812 3135865.0 END IONS BEGIN IONS NAME=C059 IONMODE=Negative RETENTIONTIME=38.84 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 192.0572 5685906.0 208.0701 7862862.0 209.0731 140532642.0 373.9241 1194415.0 490.8177 16128577.0 END IONS BEGIN IONS NAME=C060 IONMODE=Negative RETENTIONTIME=521.59 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 668.4305 8028504.0 669.4357 4028528.0 930.1118 2367648.0 931.117 1841159.0 1192.2996 4150468.0 END IONS BEGIN IONS NAME=C061 IONMODE=Negative RETENTIONTIME=573.21 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 226.6269 3415692.0 265.2529 9899139.0 266.2547 1785474.0 371.2519 8233366.0 701.5302 1157410.0 END IONS BEGIN IONS NAME=C062 IONMODE=Negative RETENTIONTIME=404.94 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 272.2095 7792653.0 277.2131 11416355.0 296.2306 10660434.0 353.2304 32739905.0 373.2739 9818194.0 END IONS BEGIN IONS NAME=C063 IONMODE=Negative RETENTIONTIME=388.92 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 292.6357 2008767.0 585.271 56140774.0 586.2757 19804349.0 587.2789 3756282.0 601.2667 3868276.0 END IONS BEGIN IONS NAME=C064 IONMODE=Negative RETENTIONTIME=477.39 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 330.04 9899883.0 438.2983 22072874.0 439.3032 4759535.0 518.3223 174628688.0 519.326 47361590.0 END IONS BEGIN IONS NAME=C065 IONMODE=Negative RETENTIONTIME=484.01 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 240.0999 57718485.0 679.4209 6413969.0 1057.1551 3001955.0 1188.7713 3552262.0 1201.2745 3920305.0 END IONS BEGIN IONS NAME=C066 IONMODE=Negative RETENTIONTIME=477.61 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 508.3589 85631225.0 509.3621 29637747.0 769.9668 2034350.0 1031.6491 17237588.0 1032.6524 9264007.0 END IONS BEGIN IONS NAME=C067 IONMODE=Negative RETENTIONTIME=496.87 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 556.4425 28755077.0 557.445 8575104.0 600.4695 19352534.0 601.4722 6487708.0 644.4952 11254491.0 END IONS BEGIN IONS NAME=C068 IONMODE=Negative RETENTIONTIME=446.34 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 312.1598 48528731.0 313.238 12723416.0 357.2789 114727535.0 358.2846 32919178.0 359.2915 4641654.0 END IONS BEGIN IONS NAME=C069 IONMODE=Negative RETENTIONTIME=431.04 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 252.9981 5112473.0 327.0085 42852661.0 328.0117 4011270.0 329.0054 41634508.0 331.0028 13141699.0 END IONS BEGIN IONS NAME=C070 IONMODE=Negative RETENTIONTIME=436.01 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 597.3036 6280556.0 603.2936 12822464.0 604.2967 4096514.0 621.3034 7105990.0 622.3061 2351379.0 END IONS BEGIN IONS NAME=C071 IONMODE=Negative RETENTIONTIME=428.33 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 172.1645 1320296.0 205.1767 805534.0 301.2166 18169090.0 325.2163 7069382.0 343.2266 2908718.0 END IONS BEGIN IONS NAME=C072 IONMODE=Negative RETENTIONTIME=404.46 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=5 300.2174 12961057.0 318.0913 2035771.0 341.2118 3403529.0 352.2253 64611107.0 440.2781 3231404.0 END IONS BEGIN IONS NAME=C073 IONMODE=Negative RETENTIONTIME=39.45 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 105.1079 25643451.0 106.0882 1008121.0 132.0911 149213134.0 133.093 9606398.0 END IONS BEGIN IONS NAME=C074 IONMODE=Negative RETENTIONTIME=48.99 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 324.0009 6981928.0 367.9888 19794460.0 368.9907 10577331.0 383.9615 6271699.0 END IONS BEGIN IONS NAME=C075 IONMODE=Negative RETENTIONTIME=38.61 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 107.0073 3031654.0 231.0565 7541254.0 377.132 4900119.0 395.1564 6383328.0 END IONS BEGIN IONS NAME=C076 IONMODE=Negative RETENTIONTIME=55.64 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 92.9005 5352672.0 108.914 2618921.0 133.927 12290571.0 172.9567 33953504.0 END IONS BEGIN IONS NAME=C077 IONMODE=Negative RETENTIONTIME=568.29 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 583.8869 36863018.0 584.891 12016606.0 749.0231 12396899.0 750.0278 7401510.0 END IONS BEGIN IONS NAME=C078 IONMODE=Negative RETENTIONTIME=398.62 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 316.248 46844363.0 340.2484 7340552.0 360.2746 2404874.0 384.2747 2390732.0 END IONS BEGIN IONS NAME=C079 IONMODE=Negative RETENTIONTIME=385.1 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 261.1103 8569525.0 314.2328 55972011.0 315.2342 9937448.0 338.2334 3234158.0 END IONS BEGIN IONS NAME=C080 IONMODE=Negative RETENTIONTIME=410.4 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 225.1924 28100176.0 226.1948 3835768.0 647.2353 2107218.0 649.2515 1886834.0 END IONS BEGIN IONS NAME=C081 IONMODE=Negative RETENTIONTIME=367.91 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 253.1952 3853260.0 271.2061 11931733.0 283.2425 2898656.0 505.1464 7616256.0 END IONS BEGIN IONS NAME=C082 IONMODE=Negative RETENTIONTIME=379.79 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 412.2849 4835668.0 430.2953 5331329.0 466.3171 7929750.0 467.3198 2167391.0 END IONS BEGIN IONS NAME=C083 IONMODE=Negative RETENTIONTIME=469.39 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 207.1969 3373287.0 535.3019 10075790.0 1015.672 36276276.0 1016.676 19226871.0 END IONS BEGIN IONS NAME=C084 IONMODE=Negative RETENTIONTIME=502.62 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 458.3479 6136032.0 473.3452 10623724.0 517.3716 8926693.0 590.4116 3279579.0 END IONS BEGIN IONS NAME=C085 IONMODE=Negative RETENTIONTIME=505.7 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 400.339 54213917.0 401.3452 13221351.0 426.3579 107580438.0 427.3613 29338788.0 END IONS BEGIN IONS NAME=C086 IONMODE=Negative RETENTIONTIME=440.16 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 214.2533 1493815.0 230.2479 7797320.0 284.1286 13622785.0 417.3195 4847876.0 END IONS BEGIN IONS NAME=C087 IONMODE=Negative RETENTIONTIME=437.62 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 394.2904 10535151.0 471.7966 5456746.0 476.2963 13371322.0 540.3676 4228098.0 END IONS BEGIN IONS NAME=C088 IONMODE=Negative RETENTIONTIME=430.41 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=4 348.9906 5939980.0 350.9873 5719912.0 426.1135 590428.0 428.1109 573856.0 END IONS BEGIN IONS NAME=C089 IONMODE=Negative RETENTIONTIME=407.21 RETENTIONINDEX= 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733.5576 12786143.0 810.6019 170332070.0 END IONS BEGIN IONS NAME=C101 IONMODE=Negative RETENTIONTIME=596.5 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 325.2922 966346.0 378.2092 6124105.0 663.4541 1495638.0 END IONS BEGIN IONS NAME=C102 IONMODE=Negative RETENTIONTIME=568.65 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 190.0013 1371611.0 235.1326 4646021.0 236.1305 1698666.0 END IONS BEGIN IONS NAME=C103 IONMODE=Negative RETENTIONTIME=535.76 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 263.2373 9502360.0 614.4833 2200287.0 658.51 2078188.0 END IONS BEGIN IONS NAME=C104 IONMODE=Negative RETENTIONTIME=531.01 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 237.22 1561112.0 466.33 13287998.0 467.3202 3787115.0 END IONS BEGIN IONS NAME=C105 IONMODE=Negative RETENTIONTIME=351.57 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 361.2015 3929265.0 363.2171 20574377.0 364.2205 4609697.0 END IONS BEGIN IONS NAME=C106 IONMODE=Negative RETENTIONTIME=358.55 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 288.2172 21440274.0 311.2052 7425805.0 332.2433 6088330.0 END IONS BEGIN IONS NAME=C107 IONMODE=Negative RETENTIONTIME=402.91 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 583.2564 11666865.0 584.2607 4806507.0 633.2562 5502961.0 END IONS BEGIN IONS NAME=C108 IONMODE=Negative RETENTIONTIME=388.14 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 274.2123 89701347.0 284.9615 3063470.0 416.3167 18882679.0 END IONS BEGIN IONS NAME=C109 IONMODE=Negative RETENTIONTIME=449.77 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 266.6214 6852794.0 361.2739 5667417.0 489.1806 1695863.0 END IONS BEGIN IONS NAME=C110 IONMODE=Negative RETENTIONTIME=469.09 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 436.2823 1402683.0 454.2933 89940088.0 455.2967 19108220.0 END IONS BEGIN IONS NAME=C111 IONMODE=Negative RETENTIONTIME=475.44 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 515.3077 11336664.0 596.2657 6107659.0 599.4392 1882543.0 END IONS BEGIN IONS NAME=C112 IONMODE=Negative RETENTIONTIME=480.9 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 424.3453 65681466.0 425.3459 16618174.0 448.3429 4650811.0 END IONS BEGIN IONS NAME=C113 IONMODE=Negative RETENTIONTIME=507.69 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 261.2422 1470485.0 283.2017 5499746.0 369.1252 1397276.0 END IONS BEGIN IONS NAME=C114 IONMODE=Negative RETENTIONTIME=500.04 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 109.5218 8470191.0 111.5221 8871153.0 469.3939 8286428.0 END IONS BEGIN IONS NAME=C115 IONMODE=Negative RETENTIONTIME=498.95 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 239.1464 2483711.0 259.1161 653696.0 390.3208 1535784.0 END IONS BEGIN IONS NAME=C116 IONMODE=Negative RETENTIONTIME=455.37 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 229.0895 4621754.0 257.2238 2133166.0 354.2842 3818861.0 END IONS BEGIN IONS NAME=C117 IONMODE=Negative RETENTIONTIME=425.37 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 177.0628 3105367.0 245.0854 1520439.0 356.2801 11507639.0 END IONS BEGIN IONS NAME=C118 IONMODE=Negative RETENTIONTIME=439.21 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=3 264.2696 3219638.0 380.2567 13628316.0 382.2719 3659980.0 END IONS BEGIN IONS NAME=C119 IONMODE=Negative RETENTIONTIME=75.44 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 244.0267 1028121.0 267.043 3378727.0 END IONS BEGIN IONS NAME=C120 IONMODE=Negative RETENTIONTIME=38.24 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 130.0494 15956803.0 239.9654 1459631.0 END IONS BEGIN IONS NAME=C121 IONMODE=Negative RETENTIONTIME=35.65 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 465.8067 2674183.0 468.745 4564703.0 END IONS BEGIN IONS NAME=C122 IONMODE=Negative RETENTIONTIME=42.78 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 232.1548 11289500.0 246.1704 11953696.0 END IONS BEGIN IONS NAME=C123 IONMODE=Negative RETENTIONTIME=40.19 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 102.0359 2328253.0 149.9462 11520115.0 END IONS BEGIN IONS NAME=C124 IONMODE=Negative RETENTIONTIME=40.7 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 147.0736 18882528.0 229.1558 16017750.0 END IONS BEGIN IONS NAME=C125 IONMODE=Negative RETENTIONTIME=35.04 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 271.9473 2149468.0 276.896 10711749.0 END IONS BEGIN IONS NAME=C126 IONMODE=Negative RETENTIONTIME=36.81 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 140.0669 214841376.0 141.0353 15611039.0 END IONS BEGIN IONS NAME=C127 IONMODE=Negative RETENTIONTIME=17.03 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 277.8643 3798476.0 295.8715 2325241.0 END IONS BEGIN IONS NAME=C128 IONMODE=Negative RETENTIONTIME=317.37 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 286.2016 21614042.0 287.2049 3344526.0 END IONS BEGIN IONS NAME=C129 IONMODE=Negative RETENTIONTIME=520.57 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 943.6165 3052234.0 1205.3044 6938899.0 END IONS BEGIN IONS NAME=C130 IONMODE=Negative RETENTIONTIME=511.04 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 269.983 889010.0 341.2854 4773092.0 END IONS BEGIN IONS NAME=C131 IONMODE=Negative RETENTIONTIME=584.44 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 111.0204 81745635.0 139.9881 60275297.0 END IONS BEGIN IONS NAME=C132 IONMODE=Negative RETENTIONTIME=594.5 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 241.1402 2703532.0 253.2523 948549.0 END IONS BEGIN IONS NAME=C133 IONMODE=Negative RETENTIONTIME=587.56 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 134.1177 233169113.0 135.1211 15007034.0 END IONS BEGIN IONS NAME=C134 IONMODE=Negative RETENTIONTIME=586.91 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 100.1122 314050032.0 118.1228 927034767.0 END IONS BEGIN IONS NAME=C135 IONMODE=Negative RETENTIONTIME=587 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 90.0915 18125403.0 101.1156 19921503.0 END IONS BEGIN IONS NAME=C136 IONMODE=Negative RETENTIONTIME=586.09 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 125.0745 5222472.0 284.3251 3483102.0 END IONS BEGIN IONS NAME=C137 IONMODE=Negative RETENTIONTIME=567.43 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 572.8946 4699172.0 573.9011 965749.0 END IONS BEGIN IONS NAME=C138 IONMODE=Negative RETENTIONTIME=567.99 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 571.8874 9632225.0 737.0252 3438536.0 END IONS BEGIN IONS NAME=C139 IONMODE=Negative RETENTIONTIME=569.1 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 354.2721 3585655.0 467.2343 5702586.0 END IONS BEGIN IONS NAME=C140 IONMODE=Negative RETENTIONTIME=561.51 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 428.3739 27323731.0 454.3894 5088107.0 END IONS BEGIN IONS NAME=C141 IONMODE=Negative RETENTIONTIME=536.31 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 333.1517 8840004.0 334.1551 1501440.0 END IONS BEGIN IONS NAME=C142 IONMODE=Negative RETENTIONTIME=543.48 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 383.188 14719171.0 384.1866 3279849.0 END IONS BEGIN IONS NAME=C143 IONMODE=Negative RETENTIONTIME=548.78 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 387.1432 12915848.0 407.6598 4564346.0 END IONS BEGIN IONS NAME=C144 IONMODE=Negative RETENTIONTIME=553.62 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 359.1781 45383099.0 360.185 9704481.0 END IONS BEGIN IONS NAME=C145 IONMODE=Negative RETENTIONTIME=545.31 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 394.3559 432819.0 443.3331 1151694.0 END IONS BEGIN IONS NAME=C146 IONMODE=Negative RETENTIONTIME=551.39 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 350.1838 4199726.0 365.2288 1932289.0 END IONS BEGIN IONS NAME=C147 IONMODE=Negative RETENTIONTIME=563.22 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 256.2615 19433189.0 282.2792 241362345.0 END IONS BEGIN IONS NAME=C148 IONMODE=Negative RETENTIONTIME=548.47 RETENTIONINDEX= SPECTRUMTYPE=Centroid NUM PEAKS=2 305.2468 9633582.0 329.249 5814756.0 END IONS BEGIN IONS NAME=C149 IONMODE=Negative RETENTIONTIME=350.93 RETENTIONINDEX= 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