Mercurial > repos > recetox > matchms
view test-data/filtering/mz_range.msp @ 1:f680068b7863 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
author | recetox |
---|---|
date | Fri, 22 Jul 2022 16:48:21 +0000 |
parents | 30e680e555d4 |
children |
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IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 41 306.9914 3169316.0 312.7841 10051801.0 316.7777 10734168.0 322.8157 6317648.0 324.9549 8619910.0 334.849 4178412.0 342.8093 3285552.0 349.9455 2050695.0 350.9875 6150799.0 351.941 1965882.0 366.8281 3253770.0 370.7418 9765463.0 372.7383 19374863.0 382.8218 12815572.0 384.8177 8311500.0 392.7685 10913351.0 413.2664 3965867.0 426.7772 5431633.0 428.7834 8554675.0 434.7287 9943329.0 436.8161 3705247.0 440.7322 10603010.0 442.7401 8271752.0 450.7016 8762673.0 460.7076 4528973.0 462.7862 2123666.0 484.7242 4273989.0 486.7743 4886062.0 488.6825 12267966.0 492.744 7662344.0 494.8953 7188793.0 498.8794 6811405.0 500.8484 6520691.0 502.7832 3567833.0 510.763 4989757.0 518.7415 4243468.0 546.6093 7177067.0 550.6949 6104789.0 566.5977 5171811.0 612.6927 2005587.0 676.6436 1982714.0 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C002 RETENTION_TIME: 520.25 RETENTION_INDEX: 1234.5 NUM PEAKS: 16 301.1565 15185412.0 309.1649 18045974.0 310.1623 295359836.0 311.1658 13124727.0 312.0296 38757284.0 330.6757 12666597.0 525.375 1073323842.0 526.3783 181668883.0 527.3812 23642795.0 551.3321 111616808.0 552.3348 28340614.0 553.3314 2609936.0 562.3269 7538206.0 578.2905 7578406.0 619.3008 4742103.0 624.296 11790213.0 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C003 RETENTION_TIME: 483.67 NUM PEAKS: 11 378.2093 15309961.0 379.1966 2902366.0 522.3565 4089569222.0 523.354 1201714423.0 549.3267 63300808.0 576.2749 7386007.0 577.3074 2354251.0 617.2778 2323470.0 625.4543 4040374.0 796.9808 13576738.0 797.9841 6368973.0 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C004 RETENTION_TIME: 473.48 NUM PEAKS: 10 482.3247 145772322.0 483.3283 36245876.0 496.34 12577588056.0 497.3442 3337125302.0 498.3462 532285213.0 499.3493 68176083.0 770.964 49250157.0 771.9675 22666873.0 783.9721 9839299.0 784.9749 3622908.0 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C005 RETENTION_TIME: 41.72 NUM PEAKS: 19 337.0623 88672453.0 338.0654 8770055.0 353.0361 37061354.0 359.0443 48435582.0 360.0459 5025128.0 375.018 29159485.0 376.0216 2740193.0 381.0261 13522755.0 396.9999 10317665.0 417.0027 13822994.0 418.9966 4386311.0 432.9764 9779399.0 438.9851 11307111.0 440.9796 3364168.0 454.9592 9820452.0 456.9603 3774845.0 470.9263 3632486.0 512.8989 4072570.0 572.871 3485486.0