diff test-data/split/chunk-size/chunk_1.msp @ 6:ff2455f76a26 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/chunk-size/chunk_1.msp	Thu Apr 27 12:01:41 2023 +0000
@@ -0,0 +1,244 @@
+SYNONYM: 2,6-DICHLOROPHENOL
+DB#: JP000005
+INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000005
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Clc(c1)c(O)c(Cl)cc1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
+SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335848
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,6-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 33
+53.0        7.25
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+
+SYNONYM: 2,3-DICHLOROPHENOL
+DB#: JP000006
+INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000006
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)c(Cl)cc1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
+SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335870
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,3-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 42
+51.0        4.43
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+SYNONYM: 2,4-DICHLOROPHENOL
+DB#: JP000007
+INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000007
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)cc(Cl)c1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335864
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,4-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 37
+51.0        3.07
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+SYNONYM: 3,5-DICHLOROPHENOL
+DB#: JP000008
+INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000008
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)cc(Cl)cc(Cl)1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
+SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336053
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 3,5-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 32
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+