annotate test-data/remove_spectra/require_precursor_mz.msp @ 0:80df426e7e47 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author recetox
date Thu, 30 May 2024 18:07:29 +0000
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
1 SCANNUMBER: -1
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
2 IONMODE: positive
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
3 SPECTRUMTYPE: Centroid
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
4 FORMULA: C20H12
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
5 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
6 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
7 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
8 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
9 IONIZATION: EI+
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
10 LICENSE: CC BY-NC
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
11 COMPOUND_NAME: Perylene
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
12 RETENTION_TIME: None
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
13 RETENTION_INDEX: 2886.9
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
14 ADDUCT: [M]+
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
15 COLLISION_ENERGY: 70eV
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
16 INSTRUMENT_TYPE: GC-EI-Orbitrap
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
17 CHARGE: 1
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
18 PARENT_MASS: 251.08595400000002
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
19 PRECURSOR_MZ: 251.08540542009078
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
20 NUM PEAKS: 3
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
21 250.07765 0.3282529462971431
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
22 252.09323 1.0
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
23 253.09656 0.20573802940517583
80df426e7e47 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
24