Mercurial > repos > recetox > matchms_subsetting
annotate test-data/split/chunk-size/chunk_1.msp @ 10:d8525504d332 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 2a2f69962f84b4ff91c9739bdf7749c5097a33ed
| author | recetox | 
|---|---|
| date | Thu, 22 Feb 2024 12:28:18 +0000 | 
| parents | 4ef214cf07c1 | 
| children | 6ac4a790adad | 
| rev | line source | 
|---|---|
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 1 NAME: 2,6-DICHLOROPHENOL | 
| 0 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 2 SYNONYM: 2,6-DICHLOROPHENOL | 
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 3 DB#: JP000005 | 
| 0 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 4 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N | 
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 5 MW: 161.963920108 | 
| 0 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 6 FORMULA: C6H4Cl2O | 
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 7 PRECURSORMZ: 0 | 
| 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 8 ACCESSION: JP000005 | 
| 0 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 10 LICENSE: CC BY-NC-SA | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 11 INSTRUMENT: VARIAN MAT-44 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 12 SMILES: Clc(c1)c(O)c(Cl)cc1 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 13 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 14 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl | 
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 15 EXACT_MASS: 161.96392 | 
| 0 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 16 INSTRUMENT_TYPE: EI-B | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 17 MS_LEVEL: MS1 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 18 IONIZATION_ENERGY: 70 eV | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 19 ION_TYPE: [M]+* | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 20 IONIZATION_MODE: positive | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 21 LAST_AUTO-CURATION: 1495210335848 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 22 MOLECULAR_FORMULA: C6H4Cl2O | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 23 TOTAL_EXACT_MASS: 161.963920108 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 24 NUM PEAKS: 33 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 25 53.0 7.25 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 26 60.0 3.0 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 27 61.0 8.88 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 28 62.0 17.84 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 29 63.0 70.92 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 30 64.0 8.02 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 31 65.0 2.01 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 32 72.0 5.48 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 33 73.0 12.35 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 34 74.0 4.63 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 35 75.0 4.81 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 36 81.0 6.73 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 37 82.0 4.37 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 38 83.0 2.09 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 39 91.0 3.83 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 40 97.0 7.27 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 41 98.0 34.04 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 42 99.0 15.04 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 43 100.0 13.17 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 44 101.0 4.37 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 45 107.0 2.61 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 46 125.0 2.01 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 47 126.0 33.42 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 48 127.0 3.34 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 49 128.0 11.41 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 50 133.0 3.34 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 51 135.0 2.17 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 52 161.0 2.35 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 53 162.0 99.99 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 54 163.0 8.23 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 55 164.0 63.43 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 56 165.0 4.35 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 57 166.0 9.91 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 58 | 
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 59 NAME: 2,3-DICHLOROPHENOL | 
| 0 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 60 SYNONYM: 2,3-DICHLOROPHENOL | 
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 61 DB#: JP000006 | 
| 0 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 62 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N | 
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 63 MW: 161.963920108 | 
| 0 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 64 FORMULA: C6H4Cl2O | 
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 65 PRECURSORMZ: 0 | 
| 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 66 ACCESSION: JP000006 | 
| 0 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 67 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 68 LICENSE: CC BY-NC-SA | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 69 INSTRUMENT: VARIAN MAT-44 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 70 SMILES: Oc(c1)c(Cl)c(Cl)cc1 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 71 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 72 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl | 
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 73 EXACT_MASS: 161.96392 | 
| 0 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 74 INSTRUMENT_TYPE: EI-B | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 75 MS_LEVEL: MS1 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 76 IONIZATION_ENERGY: 70 eV | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 77 ION_TYPE: [M]+* | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 78 IONIZATION_MODE: positive | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 79 LAST_AUTO-CURATION: 1495210335870 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 80 MOLECULAR_FORMULA: C6H4Cl2O | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 81 TOTAL_EXACT_MASS: 161.963920108 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 82 NUM PEAKS: 42 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 83 51.0 4.43 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 84 53.0 10.39 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 85 60.0 9.21 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 86 61.0 24.93 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 87 62.0 43.19 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 88 63.0 99.99 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 89 64.0 12.57 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 90 65.0 4.81 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 91 66.0 3.39 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 92 71.0 3.67 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 93 72.0 15.34 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 94 73.0 25.07 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 95 74.0 11.84 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 96 75.0 8.79 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 97 81.0 4.78 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 98 82.0 3.25 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 99 83.0 2.63 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 100 84.0 3.87 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 101 85.0 2.49 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 102 87.0 5.09 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 103 89.0 2.21 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 104 91.0 6.02 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 105 96.0 3.11 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 106 97.0 12.05 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 107 98.0 35.88 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 108 99.0 22.09 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 109 100.0 13.5 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 110 101.0 6.26 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 111 107.0 3.33 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 112 109.0 2.73 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 113 125.0 3.11 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 114 126.0 59.16 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 115 127.0 5.61 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 116 128.0 19.32 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 117 133.0 5.33 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 118 135.0 2.84 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 119 161.0 2.52 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 120 162.0 68.96 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 121 163.0 6.51 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 122 164.0 51.64 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 123 165.0 2.9 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 124 166.0 7.58 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 125 | 
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 126 NAME: 2,4-DICHLOROPHENOL | 
| 0 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 127 SYNONYM: 2,4-DICHLOROPHENOL | 
| 9 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 128 DB#: JP000007 | 
| 0 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 129 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N | 
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 130 MW: 161.963920108 | 
| 0 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 131 FORMULA: C6H4Cl2O | 
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 132 PRECURSORMZ: 0 | 
| 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 133 ACCESSION: JP000007 | 
| 0 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 134 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 135 LICENSE: CC BY-NC-SA | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 136 INSTRUMENT: VARIAN MAT-44 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 137 SMILES: Oc(c1)c(Cl)cc(Cl)c1 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 138 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 139 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl | 
| 9 
4ef214cf07c1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
 recetox parents: 
0diff
changeset | 140 EXACT_MASS: 161.96392 | 
| 0 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 141 INSTRUMENT_TYPE: EI-B | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 142 MS_LEVEL: MS1 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 143 IONIZATION_ENERGY: 70 eV | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 144 ION_TYPE: [M]+* | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 145 IONIZATION_MODE: positive | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 146 LAST_AUTO-CURATION: 1495210335864 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 147 MOLECULAR_FORMULA: C6H4Cl2O | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 148 TOTAL_EXACT_MASS: 161.963920108 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 149 NUM PEAKS: 37 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 150 51.0 3.07 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 151 53.0 12.34 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 152 60.0 6.21 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 153 61.0 19.31 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 154 62.0 35.08 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 155 63.0 99.99 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 156 64.0 10.24 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 157 66.0 2.25 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 158 71.0 3.05 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 159 72.0 10.59 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 160 73.0 19.52 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 161 74.0 8.59 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 162 75.0 6.44 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 163 81.0 6.82 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 164 82.0 4.45 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 165 83.0 2.77 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 166 84.0 2.03 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 167 91.0 2.34 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 168 96.0 3.78 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 169 97.0 31.79 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 170 98.0 38.03 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 171 99.0 21.59 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 172 100.0 13.06 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 173 101.0 4.67 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 174 125.0 4.82 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 175 126.0 20.32 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 176 127.0 3.76 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 177 128.0 7.38 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 178 133.0 4.02 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 179 134.0 2.72 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 180 135.0 2.64 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 181 161.0 19.22 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 182 162.0 94.19 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 183 163.0 15.34 | 
| 
2b61ec493df6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 184 164.0 55.32 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 185 165.0 5.54 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 186 166.0 9.19 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 187 | 
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changeset | 188 NAME: 3,5-DICHLOROPHENOL | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 189 SYNONYM: 3,5-DICHLOROPHENOL | 
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changeset | 190 DB#: JP000008 | 
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changeset | 191 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N | 
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changeset | 192 MW: 161.963920108 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 193 FORMULA: C6H4Cl2O | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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changeset | 194 PRECURSORMZ: 0 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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changeset | 195 ACCESSION: JP000008 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 196 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 197 LICENSE: CC BY-NC-SA | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 198 INSTRUMENT: VARIAN MAT-44 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 199 SMILES: Oc(c1)cc(Cl)cc(Cl)1 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 200 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 201 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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changeset | 202 EXACT_MASS: 161.96392 | 
| 0 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 203 INSTRUMENT_TYPE: EI-B | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 204 MS_LEVEL: MS1 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 205 IONIZATION_ENERGY: 70 eV | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 206 ION_TYPE: [M]+* | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 207 IONIZATION_MODE: positive | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 208 LAST_AUTO-CURATION: 1495210336053 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 209 MOLECULAR_FORMULA: C6H4Cl2O | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 210 TOTAL_EXACT_MASS: 161.963920108 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 211 NUM PEAKS: 32 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 212 51.0 1.24 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 213 53.0 4.19 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 214 60.0 3.61 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 215 61.0 8.59 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 216 62.0 16.38 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 217 63.0 31.53 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 218 64.0 4.94 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 219 72.0 4.88 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 220 73.0 10.01 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 221 74.0 4.53 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 222 75.0 3.92 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 223 81.0 6.85 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 224 82.0 4.37 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 225 83.0 2.46 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 226 97.0 7.3 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 227 98.0 27.86 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 228 99.0 28.43 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 229 100.0 10.31 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 230 101.0 9.88 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 231 126.0 8.1 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 232 127.0 4.51 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 233 128.0 3.3 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 234 133.0 4.08 | 
| 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 235 134.0 6.58 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 236 135.0 2.96 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 237 136.0 4.15 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 238 161.0 3.31 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 239 162.0 99.99 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 240 163.0 8.57 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 241 164.0 60.06 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 242 165.0 4.43 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
 recetox parents: diff
changeset | 243 166.0 9.68 | 
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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changeset | 244 | 
