diff test-data/split/chunk-size/chunk_2.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_2.msp	Tue Jun 27 14:26:29 2023 +0000
@@ -0,0 +1,179 @@
+SYNONYM: 2,4,5-TRICHLOROPHENOL
+INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
+FORMULA: C6H3Cl3O
+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)c(Cl)1
+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
+SMILES_2: [H]OC1=C([H])C(Cl)=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: 1495210336033
+MOLECULAR_FORMULA: C6H3Cl3O
+TOTAL_EXACT_MASS: 195.924947756
+COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
+SPECTRUM_ID: JP000009
+NOMINAL_MASS: 195.924947756
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 195.92495
+NUM PEAKS: 65
+51.0        2.58
+53.0        14.73
+59.0        2.03
+60.0        12.75
+61.0        30.62
+62.0        36.79
+63.0        19.11
+64.0        2.15
+65.0        5.23
+66.0        13.42
+67.0        7.46
+69.0        2.46
+71.0        6.55
+72.0        13.85
+73.0        16.02
+74.0        7.55
+75.0        4.47
+79.0        2.34
+80.0        8.06
+81.0        5.21
+82.0        3.22
+83.0        7.1
+84.0        6.05
+85.0        6.38
+86.0        2.53
+87.0        3.44
+89.0        1.93
+95.0        3.8
+96.0        33.63
+97.0        67.27
+98.0        25.02
+99.0        31.7
+100.0       5.86
+106.0       2.03
+107.0       8.66
+108.0       3.94
+109.0       6.55
+131.0       12.51
+132.0       48.06
+133.0       32.0
+134.0       33.42
+135.0       18.37
+136.0       6.55
+137.0       2.96
+149.0       6.48
+151.0       3.39
+160.0       10.69
+161.0       4.76
+162.0       10.76
+163.0       3.58
+164.0       3.61
+167.0       4.06
+169.0       3.89
+177.0       4.76
+179.0       2.94
+192.0       6.69
+194.0       4.64
+195.0       6.79
+196.0       99.99
+197.0       11.45
+198.0       92.58
+199.0       7.82
+200.0       29.54
+201.0       2.08
+202.0       3.15
+
+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
+53.0        14.63
+55.0        2.49
+57.0        2.2
+60.0        12.21
+61.0        32.06
+62.0        42.22
+63.0        36.9
+64.0        4.32
+65.0        8.43
+66.0        23.0
+67.0        12.65
+68.0        2.71
+71.0        6.78
+72.0        13.68
+73.0        17.64
+74.0        8.84
+75.0        5.57
+80.0        9.94
+81.0        8.84
+82.0        4.21
+83.0        8.62
+84.0        6.16
+85.0        5.83
+87.0        3.92
+89.0        2.2
+90.0        2.89
+91.0        2.09
+95.0        4.84
+96.0        34.11
+97.0        70.76
+98.0        39.72
+99.0        38.18
+100.0       10.63
+101.0       2.64
+106.0       2.45
+107.0       9.09
+108.0       3.77
+109.0       7.22
+111.0       2.23
+125.0       3.44
+126.0       8.91
+127.0       2.05
+128.0       3.52
+131.0       18.48
+132.0       57.96
+133.0       22.12
+134.0       40.71
+135.0       10.45
+136.0       7.81
+160.0       31.84
+161.0       5.2
+162.0       50.47
+163.0       5.2
+164.0       22.81
+166.0       5.57
+167.0       4.1
+168.0       2.56
+169.0       3.63
+195.0       3.59
+196.0       99.99
+197.0       9.68
+198.0       91.34
+199.0       7.07
+200.0       28.42
+201.0       2.09
+202.0       3.04
+