Mercurial > repos > recetox > matchms_formatter
view test-data/filtering/input.msp @ 9:715fe77be601 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
author | recetox |
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date | Thu, 25 May 2023 09:06:00 +0000 |
parents | 60f34912b3de |
children |
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NAME:C001 IONMODE:Negative RETENTIONTIME:38.74 RETENTIONINDEX: -1 SPECTRUMTYPE:Centroid Num Peaks:57 216.9205 32607700 256.8215 31377637 175.0641 26780143 206.9034 26130980 254.8252 23747536 198.8647 21688594 196.8658 21390430 372.7383 19374863 258.8237 15532799 382.8218 12815572 488.6825 12267966 392.7685 10913351 316.7777 10734168 440.7322 10603010 138.9121 10186226 312.7841 10051801 434.7287 9943329 266.8652 9805546 370.7418 9765463 450.7016 8762673 324.9549 8619910 428.7834 8554675 384.8177 8311500 442.7401 8271752 200.8848 7742528 492.744 7662344 494.8953 7188793 546.6093 7177067 498.8794 6811405 500.8484 6520691 322.8157 6317648 350.9875 6150799 550.6949 6104789 426.7772 5431633 566.5977 5171811 510.763 4989757 486.7743 4886062 460.7076 4528973 484.7242 4273989 518.7415 4243468 334.849 4178412 413.2664 3965867 436.8161 3705247 502.7832 3567833 342.8093 3285552 366.8281 3253770 306.9914 3169316 268.8537 3090354 800.4451 2792137 186.1095 2675456 234.0134 2550129 462.7862 2123666 349.9455 2050695 612.6927 2005587 676.6436 1982714 351.941 1965882 148.9337 1008656 NAME:C002 IONMODE:Negative RETENTIONTIME:520.25 RETENTIONINDEX: 1234.5 SPECTRUMTYPE:Centroid Num Peaks:35 525.375 1073323842 310.1623 295359836 526.3783 181668883 1047.7378 150394804 551.3321 111616808 1048.7399 90978863 289.6491 46498377 312.0296 38757284 1075.1968 33352763 1049.7432 29946438 552.3348 28340614 813.5403 25060147 527.3812 23642795 309.1649 18045974 301.1565 15185412 311.1658 13124727 330.6757 12666597 624.296 11790213 1076.2004 10417953 578.2905 7578406 562.3269 7538206 1050.7453 6807767 267.2688 6103973 814.5336 5865975 1069.7158 5074652 619.3008 4742103 1216.8041 4439324 1206.3127 3738816 1217.807 3565334 1074.1979 3402288 553.3314 2609936 955.1171 2322927 1101.6535 2023916 131.1733 1971789 279.0196 1946255 NAME:C003 IONMODE:Negative RETENTIONTIME:483.67 SPECTRUMTYPE:Centroid Num Peaks:26 522.3565 4089569222 523.354 1201714423 288.6414 202172046 1043.7028 144351468 1044.7068 83271854 549.3267 63300808 279.6362 29849749 1045.706 27998321 1058.1594 20718345 1071.1639 15461047 378.2093 15309961 796.9808 13576738 809.9883 12596682 265.2529 11366224 280.6546 8848921 576.2749 7386007 1059.1626 6608764 810.9916 6601055 1046.7131 6505178 797.9841 6368973 1072.1671 5096642 625.4543 4040374 379.1966 2902366 577.3074 2354251 617.2778 2323470 266.2564 1420444 NAME:C004 IONMODE:Negative RETENTIONTIME:473.48 SPECTRUMTYPE:Centroid Num Peaks:24 496.34 12577588056 497.3442 3337125302 991.6726 1420557258 992.6749 763118028 498.3462 532285213 993.6787 239161906 296.147 190395687 1017.6897 168186952 482.3247 145772322 1018.6656 120599518 499.3493 68176083 1019.6555 57647644 994.6801 53549573 770.964 49250157 483.3283 36245876 275.6336 28001849 771.9675 22666873 1020.6591 12469103 783.9721 9839299 949.6233 8009033 124.1405 6517662 950.6274 3674694 784.9749 3622908 170.2437 1237313 NAME:C005 IONMODE:Negative RETENTIONTIME:41.72 SPECTRUMTYPE:Centroid Num Peaks:20 337.0623 88672453 359.0443 48435582 353.0361 37061354 375.018 29159485 218.1386 14009249 417.0027 13822994 381.0261 13522755 438.9851 11307111 396.9999 10317665 454.9592 9820452 432.9764 9779399 338.0654 8770055 360.0459 5025128 418.9966 4386311 512.8989 4072570 456.9603 3774845 470.9263 3632486 572.871 3485486 440.9796 3364168 376.0216 2740193