Mercurial > repos > recetox > matchms_filtering

view test-data/filtering/reduce_to_top_n_peaks.msp @ 6:13de8005adba draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author recetox
date Thu, 12 Oct 2023 13:24:59 +0000
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IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C001
RETENTION_TIME: 38.74
RETENTION_INDEX: None
NUM PEAKS: 5
175.0641    26780143.0
206.9034    26130980.0
216.9205    32607700.0
254.8252    23747536.0
256.8215    31377637.0

IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C002
RETENTION_TIME: 520.25
RETENTION_INDEX: 1234.5
NUM PEAKS: 5
310.1623    295359836.0
525.375     1073323842.0
526.3783    181668883.0
551.3321    111616808.0
1047.7378   150394804.0

IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C003
RETENTION_TIME: 483.67
NUM PEAKS: 5
288.6414    202172046.0
522.3565    4089569222.0
523.354     1201714423.0
1043.7028   144351468.0
1044.7068   83271854.0

IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C004
RETENTION_TIME: 473.48
NUM PEAKS: 5
496.34      12577588056.0
497.3442    3337125302.0
498.3462    532285213.0
991.6726    1420557258.0
992.6749    763118028.0

IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C005
RETENTION_TIME: 41.72
NUM PEAKS: 5
218.1386    14009249.0
337.0623    88672453.0
353.0361    37061354.0
359.0443    48435582.0
375.018     29159485.0