Mercurial > repos > recetox > matchms_fingerprint_similarity

view test-data/subsetting/subsetting_output2.msp @ 5:98e63fb5f8be draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
author recetox
date Wed, 22 Nov 2023 14:44:54 +0000
parents
children 5be32c7ce669
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IONMODE: Negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C003
RETENTION_TIME: 483.67
TOOL_USED: matchms
NUM PEAKS: 26
265.2529    11366224.0
266.2564    1420444.0
279.6362    29849749.0
280.6546    8848921.0
288.6414    202172046.0
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
809.9883    12596682.0
810.9916    6601055.0
1043.7028   144351468.0
1044.7068   83271854.0
1045.706    27998321.0
1046.7131   6505178.0
1058.1594   20718345.0
1059.1626   6608764.0
1071.1639   15461047.0
1072.1671   5096642.0

IONMODE: Negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C005
RETENTION_TIME: 41.72
TOOL_USED: matchms
NUM PEAKS: 20
218.1386    14009249.0
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