Mercurial > repos > recetox > matchms_subsetting

comparison test-data/add_key/add_key_test2_out.msp @ 18:6ac4a790adad draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 13:05:31 +0000
parents 9231f7bee46d
children
comparison
equal deleted inserted replaced
17:5bbd1a8404f5 18:6ac4a790adad
1 COMPOUND_NAME: Perylene
1 SCANNUMBER: -1 2 SCANNUMBER: -1
2 IONMODE: positive 3 IONMODE: positive
3 SPECTRUMTYPE: Centroid 4 SPECTRUMTYPE: Centroid
4 FORMULA: C20H12 5 FORMULA: C20H12
5 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N 6 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
6 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 7 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
7 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) 8 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS 9 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9 IONIZATION: EI+ 10 IONIZATION: EI+
10 LICENSE: CC BY-NC 11 LICENSE: CC BY-NC
11 COMPOUND_NAME: Perylene
12 RETENTION_TIME: None 12 RETENTION_TIME: None
13 RETENTION_INDEX: 2886.9 13 RETENTION_INDEX: 2886.9
14 COLLISION_ENERGY: 70eV 14 COLLISION_ENERGY: 70eV
15 INSTRUMENT_TYPE: GC-EI-Orbitrap 15 INSTRUMENT_TYPE: GC-EI-Orbitrap
16 CHARGE: 1 16 CHARGE: 1
17 PARENT_MASS: 251.08595400000002 17 PARENT_MASS: 251.08595400000002
18 ADDUCT: [M]+ 18 ADDUCT: [M]+
19 TOOL_USED: matchms 19 TOOL_USED: matchms
20 NUM PEAKS: 3 20 NUM PEAKS: 3
21 250.07765 0.3282529462971431 21 250.07765 0.3282529462971431
22 252.09323 1.0 22 252.09323 1.0
23 253.09656 0.20573802940517583 23 253.09656 0.20573802940517583
24 24
25 COMPOUND_NAME: Phenanthrene
25 SCANNUMBER: -1 26 SCANNUMBER: -1
26 IONMODE: positive 27 IONMODE: positive
27 SPECTRUMTYPE: Centroid 28 SPECTRUMTYPE: Centroid
28 FORMULA: C14H10 29 FORMULA: C14H10
29 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N 30 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N
30 SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 31 SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2
31 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) 32 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
32 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS 33 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
33 IONIZATION: EI+ 34 IONIZATION: EI+
34 LICENSE: CC BY-NC 35 LICENSE: CC BY-NC
35 COMPOUND_NAME: Phenanthrene
36 RETENTION_TIME: None 36 RETENTION_TIME: None
37 RETENTION_INDEX: 1832.9 37 RETENTION_INDEX: 1832.9
38 COLLISION_ENERGY: 70eV 38 COLLISION_ENERGY: 70eV
39 INSTRUMENT_TYPE: GC-EI-Orbitrap 39 INSTRUMENT_TYPE: GC-EI-Orbitrap
40 CHARGE: 1 40 CHARGE: 1
41 PARENT_MASS: 177.070224 41 PARENT_MASS: 177.070224
42 ADDUCT: [M]+ 42 ADDUCT: [M]+
43 TOOL_USED: matchms 43 TOOL_USED: matchms
44 NUM PEAKS: 5 44 NUM PEAKS: 5
45 152.0619 0.1657993569424221 45 152.0619 0.1657993569424221
46 176.062 0.24558560966311757 46 176.062 0.24558560966311757
47 177.06982 0.12764433529926775 47 177.06982 0.12764433529926775
48 178.0775 1.0 48 178.0775 1.0
49 179.08078 0.16394988149600653 49 179.08078 0.16394988149600653
50 50