Mercurial > repos > recetox > matchms_fingerprint_similarity
annotate test-data/add_key/add_key_test2_out.msp @ 17:d7b517f2c5fe draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8db07edd3b0d2ff778036dec410027ad58365488
| author | recetox |
|---|---|
| date | Mon, 15 Jul 2024 07:53:36 +0000 |
| parents | 99da744050b7 |
| children |
| rev | line source |
|---|---|
|
10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
1 SCANNUMBER: -1 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
2 IONMODE: positive |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
3 SPECTRUMTYPE: Centroid |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
4 FORMULA: C20H12 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
5 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
6 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
7 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
|
8 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
|
9 IONIZATION: EI+ |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
10 LICENSE: CC BY-NC |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
11 COMPOUND_NAME: Perylene |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
12 RETENTION_TIME: None |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
13 RETENTION_INDEX: 2886.9 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
14 COLLISION_ENERGY: 70eV |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
15 INSTRUMENT_TYPE: GC-EI-Orbitrap |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
16 CHARGE: 1 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
17 PARENT_MASS: 251.08595400000002 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
18 ADDUCT: [M]+ |
|
12
99da744050b7
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f14275bfdc2caa760d71d307ca1803eab1adde76
recetox
parents:
10
diff
changeset
|
19 TOOL_USED: matchms |
|
10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
20 NUM PEAKS: 3 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
21 250.07765 0.3282529462971431 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
22 252.09323 1.0 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
23 253.09656 0.20573802940517583 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
24 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
25 SCANNUMBER: -1 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
26 IONMODE: positive |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
27 SPECTRUMTYPE: Centroid |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
28 FORMULA: C14H10 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
29 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
30 SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
31 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
|
32 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
|
33 IONIZATION: EI+ |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
34 LICENSE: CC BY-NC |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
35 COMPOUND_NAME: Phenanthrene |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
36 RETENTION_TIME: None |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
37 RETENTION_INDEX: 1832.9 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
38 COLLISION_ENERGY: 70eV |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
39 INSTRUMENT_TYPE: GC-EI-Orbitrap |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
40 CHARGE: 1 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
41 PARENT_MASS: 177.070224 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
42 ADDUCT: [M]+ |
|
12
99da744050b7
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f14275bfdc2caa760d71d307ca1803eab1adde76
recetox
parents:
10
diff
changeset
|
43 TOOL_USED: matchms |
|
10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
44 NUM PEAKS: 5 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
45 152.0619 0.1657993569424221 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
46 176.062 0.24558560966311757 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
47 177.06982 0.12764433529926775 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
48 178.0775 1.0 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
49 179.08078 0.16394988149600653 |
|
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff
changeset
|
50 |