Mercurial > repos > recetox > matchms_metadata_match
annotate test-data/filtering/derive_precursor_mz.msp @ 9:05a7fc94e66c draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b797ce0fea5cb3d9a0cf0ec31a21f9b73f112b4e
author | recetox |
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date | Mon, 15 Jan 2024 12:28:34 +0000 |
parents | 44441b0ee4dd |
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rev | line source |
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44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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1 SCANNUMBER: -1 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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2 IONMODE: positive |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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3 SPECTRUMTYPE: Centroid |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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4 FORMULA: C20H12 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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5 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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6 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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7 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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8 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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9 IONIZATION: EI+ |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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10 LICENSE: CC BY-NC |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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11 COMPOUND_NAME: Perylene |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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12 RETENTION_TIME: None |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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13 RETENTION_INDEX: 2886.9 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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14 ADDUCT: [M]+ |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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15 COLLISION_ENERGY: 70eV |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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16 INSTRUMENT_TYPE: GC-EI-Orbitrap |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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17 CHARGE: 1 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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18 PARENT_MASS: 251.08595400000002 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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19 NUM PEAKS: 3 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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20 250.07765 0.3282529462971431 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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21 252.09323 1.0 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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22 253.09656 0.20573802940517583 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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23 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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24 SCANNUMBER: -1 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
parents:
diff
changeset
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25 IONMODE: positive |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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26 SPECTRUMTYPE: Centroid |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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27 FORMULA: C14H10 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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28 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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29 SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
parents:
diff
changeset
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30 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
parents:
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31 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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32 IONIZATION: EI+ |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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33 LICENSE: CC BY-NC |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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34 COMPOUND_NAME: Phenanthrene |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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35 RETENTION_TIME: None |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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36 RETENTION_INDEX: 1832.9 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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37 ADDUCT: [M]+ |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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38 COLLISION_ENERGY: 70eV |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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39 INSTRUMENT_TYPE: GC-EI-Orbitrap |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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40 CHARGE: 1 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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41 PARENT_MASS: 177.070224 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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42 NUM PEAKS: 5 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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43 152.0619 0.1657993569424221 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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44 176.062 0.24558560966311757 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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45 177.06982 0.12764433529926775 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
recetox
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46 178.0775 1.0 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
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47 179.08078 0.16394988149600653 |
44441b0ee4dd
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
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48 |