diff test-data/split/num-chunks/chunk_1.msp @ 0:ea891750acfc draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/num-chunks/chunk_1.msp	Mon Dec 04 19:17:25 2023 +0000
@@ -0,0 +1,368 @@
+SYNONYM: 2,4-DINITROPHENOL
+INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
+FORMULA: C6H4N2O5
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
+INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335764
+MOLECULAR_FORMULA: C6H4N2O5
+TOTAL_EXACT_MASS: 184.01202122799998
+COMPOUND_NAME: 2,4-DINITROPHENOL
+SPECTRUM_ID: JP000002
+NOMINAL_MASS: 184.01202122799998
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 184.01202
+NUM PEAKS: 64
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+111.0       2.63
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+123.0       3.14
+126.0       2.12
+136.0       2.77
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+155.0       3.16
+168.0       3.29
+183.0       3.26
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+186.0       1.34
+
+SYNONYM: 2,5-DICHLOROPHENOL
+INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
+FORMULA: C6H4Cl2O
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)ccc(Cl)1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
+SMILES_2: [H]OC1=C([H])C(Cl)=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: 1495210335825
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,5-DICHLOROPHENOL
+SPECTRUM_ID: JP000004
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 44
+51.0        5.05
+52.0        2.29
+53.0        22.87
+59.0        3.69
+60.0        16.58
+61.0        33.26
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+98.0        39.0
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+
+SYNONYM: 2,3-DICHLOROPHENOL
+INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
+FORMULA: C6H4Cl2O
+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
+SPECTRUM_ID: JP000006
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 42
+51.0        4.43
+53.0        10.39
+60.0        9.21
+61.0        24.93
+62.0        43.19
+63.0        99.99
+64.0        12.57
+65.0        4.81
+66.0        3.39
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+72.0        15.34
+73.0        25.07
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+75.0        8.79
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+98.0        35.88
+99.0        22.09
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+126.0       59.16
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+166.0       7.58
+
+SYNONYM: 3,5-DICHLOROPHENOL
+INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
+FORMULA: C6H4Cl2O
+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
+SPECTRUM_ID: JP000008
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 32
+51.0        1.24
+53.0        4.19
+60.0        3.61
+61.0        8.59
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+
+SYNONYM: 2,4,6-TRICHLOROPHENOL
+INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
+FORMULA: C6H3Cl3O
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
+SMILES_2: [H]OC=1C(Cl)=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: 1495210336053
+MOLECULAR_FORMULA: C6H3Cl3O
+TOTAL_EXACT_MASS: 195.924947756
+COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
+SPECTRUM_ID: JP000010
+NOMINAL_MASS: 195.924947756
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 195.92495
+NUM PEAKS: 66
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+83.0        8.62
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+90.0        2.89
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+97.0        70.76
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