Mercurial > repos > recetox > matchms_fingerprint_similarity
annotate test-data/filtering/reduce_to_top_n_peaks.msp @ 17:d7b517f2c5fe draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8db07edd3b0d2ff778036dec410027ad58365488
author | recetox |
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date | Mon, 15 Jul 2024 07:53:36 +0000 |
parents | df85b26201d1 |
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rev | line source |
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1
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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1 IONMODE: negative |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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2 SPECTRUMTYPE: Centroid |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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3 COMPOUND_NAME: C001 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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4 RETENTION_TIME: 38.74 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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5 RETENTION_INDEX: None |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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6 NUM PEAKS: 5 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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7 175.0641 26780143.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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8 206.9034 26130980.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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9 216.9205 32607700.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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10 254.8252 23747536.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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11 256.8215 31377637.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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diff
changeset
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12 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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13 IONMODE: negative |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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14 SPECTRUMTYPE: Centroid |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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15 COMPOUND_NAME: C002 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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16 RETENTION_TIME: 520.25 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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17 RETENTION_INDEX: 1234.5 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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18 NUM PEAKS: 5 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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19 310.1623 295359836.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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20 525.375 1073323842.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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21 526.3783 181668883.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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22 551.3321 111616808.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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23 1047.7378 150394804.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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24 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
25 IONMODE: negative |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
26 SPECTRUMTYPE: Centroid |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
27 COMPOUND_NAME: C003 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
|
28 RETENTION_TIME: 483.67 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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29 NUM PEAKS: 5 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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30 288.6414 202172046.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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31 522.3565 4089569222.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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32 523.354 1201714423.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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33 1043.7028 144351468.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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34 1044.7068 83271854.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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diff
changeset
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35 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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36 IONMODE: negative |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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37 SPECTRUMTYPE: Centroid |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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38 COMPOUND_NAME: C004 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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39 RETENTION_TIME: 473.48 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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40 NUM PEAKS: 5 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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41 496.34 12577588056.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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42 497.3442 3337125302.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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43 498.3462 532285213.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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44 991.6726 1420557258.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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45 992.6749 763118028.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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diff
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46 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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47 IONMODE: negative |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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48 SPECTRUMTYPE: Centroid |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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49 COMPOUND_NAME: C005 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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50 RETENTION_TIME: 41.72 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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51 NUM PEAKS: 5 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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52 218.1386 14009249.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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53 337.0623 88672453.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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54 353.0361 37061354.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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55 359.0443 48435582.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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56 375.018 29159485.0 |
df85b26201d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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57 |