Mercurial > repos > recetox > matchms_formatter
diff test-data/filtering/reduce_to_top_n_peaks.msp @ 11:ae45992f969e draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
| author | recetox |
|---|---|
| date | Thu, 12 Oct 2023 13:29:16 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/filtering/reduce_to_top_n_peaks.msp Thu Oct 12 13:29:16 2023 +0000 @@ -0,0 +1,57 @@ +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 +