Mercurial > repos > recetox > matchms_fingerprint_similarity

view test-data/filtering/relative_intensity.msp @ 17:d7b517f2c5fe draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8db07edd3b0d2ff778036dec410027ad58365488
author recetox
date Mon, 15 Jul 2024 07:53:36 +0000
parents 84af792d3a78
children
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IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C001
RETENTION_TIME: 38.74
RETENTION_INDEX: None
NUM PEAKS: 16
138.9121    10186226.0
175.0641    26780143.0
196.8658    21390430.0
198.8647    21688594.0
206.9034    26130980.0
254.8252    23747536.0
258.8237    15532799.0
266.8652    9805546.0
312.7841    10051801.0
316.7777    10734168.0
372.7383    19374863.0
382.8218    12815572.0
392.7685    10913351.0
434.7287    9943329.0
440.7322    10603010.0
488.6825    12267966.0

IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C002
RETENTION_TIME: 520.25
RETENTION_INDEX: 1234.5
NUM PEAKS: 0

IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C003
RETENTION_TIME: 483.67
NUM PEAKS: 0

IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C004
RETENTION_TIME: 473.48
NUM PEAKS: 0

IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C005
RETENTION_TIME: 41.72
NUM PEAKS: 3
353.0361    37061354.0
359.0443    48435582.0
375.018     29159485.0