diff test-data/split/chunk-size/chunk_1.msp @ 0:e5010b19d64d draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/chunk-size/chunk_1.msp	Tue Jun 27 14:26:29 2023 +0000
@@ -0,0 +1,240 @@
+SYNONYM: 2,6-DICHLOROPHENOL
+INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
+FORMULA: C6H4Cl2O
+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
+SPECTRUM_ID: JP000005
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 33
+53.0        7.25
+60.0        3.0
+61.0        8.88
+62.0        17.84
+63.0        70.92
+64.0        8.02
+65.0        2.01
+72.0        5.48
+73.0        12.35
+74.0        4.63
+75.0        4.81
+81.0        6.73
+82.0        4.37
+83.0        2.09
+91.0        3.83
+97.0        7.27
+98.0        34.04
+99.0        15.04
+100.0       13.17
+101.0       4.37
+107.0       2.61
+125.0       2.01
+126.0       33.42
+127.0       3.34
+128.0       11.41
+133.0       3.34
+135.0       2.17
+161.0       2.35
+162.0       99.99
+163.0       8.23
+164.0       63.43
+165.0       4.35
+166.0       9.91
+
+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
+71.0        3.67
+72.0        15.34
+73.0        25.07
+74.0        11.84
+75.0        8.79
+81.0        4.78
+82.0        3.25
+83.0        2.63
+84.0        3.87
+85.0        2.49
+87.0        5.09
+89.0        2.21
+91.0        6.02
+96.0        3.11
+97.0        12.05
+98.0        35.88
+99.0        22.09
+100.0       13.5
+101.0       6.26
+107.0       3.33
+109.0       2.73
+125.0       3.11
+126.0       59.16
+127.0       5.61
+128.0       19.32
+133.0       5.33
+135.0       2.84
+161.0       2.52
+162.0       68.96
+163.0       6.51
+164.0       51.64
+165.0       2.9
+166.0       7.58
+
+SYNONYM: 2,4-DICHLOROPHENOL
+INCHIKEY: HFZWRUODUSTPEG-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)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
+SPECTRUM_ID: JP000007
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 37
+51.0        3.07
+53.0        12.34
+60.0        6.21
+61.0        19.31
+62.0        35.08
+63.0        99.99
+64.0        10.24
+66.0        2.25
+71.0        3.05
+72.0        10.59
+73.0        19.52
+74.0        8.59
+75.0        6.44
+81.0        6.82
+82.0        4.45
+83.0        2.77
+84.0        2.03
+91.0        2.34
+96.0        3.78
+97.0        31.79
+98.0        38.03
+99.0        21.59
+100.0       13.06
+101.0       4.67
+125.0       4.82
+126.0       20.32
+127.0       3.76
+128.0       7.38
+133.0       4.02
+134.0       2.72
+135.0       2.64
+161.0       19.22
+162.0       94.19
+163.0       15.34
+164.0       55.32
+165.0       5.54
+166.0       9.19
+
+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
+62.0        16.38
+63.0        31.53
+64.0        4.94
+72.0        4.88
+73.0        10.01
+74.0        4.53
+75.0        3.92
+81.0        6.85
+82.0        4.37
+83.0        2.46
+97.0        7.3
+98.0        27.86
+99.0        28.43
+100.0       10.31
+101.0       9.88
+126.0       8.1
+127.0       4.51
+128.0       3.3
+133.0       4.08
+134.0       6.58
+135.0       2.96
+136.0       4.15
+161.0       3.31
+162.0       99.99
+163.0       8.57
+164.0       60.06
+165.0       4.43
+166.0       9.68
+