Mercurial > repos > recetox > matchms_split
annotate test-data/remove_spectra/require_precursor_mz.msp @ 19:072c7a101da6 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author | recetox |
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date | Thu, 30 May 2024 18:11:23 +0000 |
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19
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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1 SCANNUMBER: -1 |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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2 IONMODE: positive |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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3 SPECTRUMTYPE: Centroid |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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4 FORMULA: C20H12 |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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5 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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6 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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7 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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8 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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9 IONIZATION: EI+ |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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10 LICENSE: CC BY-NC |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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11 COMPOUND_NAME: Perylene |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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12 RETENTION_TIME: None |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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13 RETENTION_INDEX: 2886.9 |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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14 ADDUCT: [M]+ |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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15 COLLISION_ENERGY: 70eV |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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16 INSTRUMENT_TYPE: GC-EI-Orbitrap |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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17 CHARGE: 1 |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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18 PARENT_MASS: 251.08595400000002 |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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19 PRECURSOR_MZ: 251.08540542009078 |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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20 NUM PEAKS: 3 |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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21 250.07765 0.3282529462971431 |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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22 252.09323 1.0 |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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23 253.09656 0.20573802940517583 |
072c7a101da6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
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24 |