Mercurial > repos > recetox > matchms

view test-data/filtering/mz_range.msp @ 0:30e680e555d4 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
author recetox
date Tue, 22 Mar 2022 16:07:32 +0000
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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