Mercurial > repos > recetox > matchms_fingerprint_similarity
annotate test-data/add_key/add_key_test2.msp @ 13:773fd501befc draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
| author | recetox |
|---|---|
| date | Tue, 16 Apr 2024 11:24:42 +0000 |
| parents | 5be32c7ce669 |
| children |
| rev | line source |
|---|---|
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10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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diff
changeset
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1 SCANNUMBER: -1 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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diff
changeset
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2 IONMODE: positive |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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diff
changeset
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3 SPECTRUMTYPE: Centroid |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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diff
changeset
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4 FORMULA: C20H12 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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5 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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changeset
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6 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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7 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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8 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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9 IONIZATION: EI+ |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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10 LICENSE: CC BY-NC |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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11 COMPOUND_NAME: Perylene |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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12 RETENTION_TIME: None |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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13 RETENTION_INDEX: 2886.9 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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14 COLLISION_ENERGY: 70eV |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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15 INSTRUMENT_TYPE: GC-EI-Orbitrap |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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16 CHARGE: 1 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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17 PARENT_MASS: 251.08595400000002 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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18 NUM PEAKS: 3 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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19 250.07765 0.3282529462971431 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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20 252.09323 1.0 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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21 253.09656 0.20573802940517583 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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22 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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23 SCANNUMBER: -1 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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24 IONMODE: positive |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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25 SPECTRUMTYPE: Centroid |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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26 FORMULA: C14H10 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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27 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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28 SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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29 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
30 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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31 IONIZATION: EI+ |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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32 LICENSE: CC BY-NC |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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33 COMPOUND_NAME: Phenanthrene |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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34 RETENTION_TIME: None |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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35 RETENTION_INDEX: 1832.9 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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36 COLLISION_ENERGY: 70eV |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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37 INSTRUMENT_TYPE: GC-EI-Orbitrap |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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38 CHARGE: 1 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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39 PARENT_MASS: 177.070224 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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40 NUM PEAKS: 5 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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41 152.0619 0.1657993569424221 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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42 176.062 0.24558560966311757 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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43 177.06982 0.12764433529926775 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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44 178.0775 1.0 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
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45 179.08078 0.16394988149600653 |
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5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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46 |