Mercurial > repos > recetox > riassigner
annotate test-data/nist_ei_ms_2mols_output.msp @ 4:79818ce5a8bf draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
| author | recetox |
|---|---|
| date | Thu, 22 Feb 2024 10:40:24 +0000 |
| parents | |
| children |
| rev | line source |
|---|---|
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4
79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
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changeset
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1 FORMULA: H2O |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
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2 CASNO: 7732185 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
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3 ID: 9 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
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changeset
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4 COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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5 SMILES: O |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
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6 COMPOUND_NAME: Water |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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7 NOMINAL_MASS: 18 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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8 INCHI: InChI=1S/H2O/h1H2 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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9 RETENTION_INDEX: 317 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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10 NUM PEAKS: 5 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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11 16.0 8.99 |
|
79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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12 17.0 211.81 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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13 18.0 999.0 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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14 19.0 5.0 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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15 20.0 3.0 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
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16 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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17 FORMULA: CH4O |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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18 CASNO: 67561 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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19 ID: 32 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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20 COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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21 SMILES: CO |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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22 COMPOUND_NAME: Methyl Alcohol |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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23 NOMINAL_MASS: 32 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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24 INCHI: InChI=1S/CH4O/c1-2/h2H,1H3 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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25 RETENTION_INDEX: 354 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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26 NUM PEAKS: 16 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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27 2.0 3.0 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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28 12.0 2.0 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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29 13.0 5.99 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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30 14.0 15.99 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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31 15.0 122.89 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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32 16.0 1.0 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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33 17.0 3.0 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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34 18.0 6.99 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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35 19.0 1.0 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
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changeset
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36 28.0 44.96 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
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changeset
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37 29.0 444.6 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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38 30.0 63.94 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
diff
changeset
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39 31.0 999.0 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
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40 32.0 742.33 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
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41 33.0 10.99 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
parents:
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42 34.0 1.0 |
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79818ce5a8bf
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
recetox
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43 |