diff test-data/split/one-per-file/5.msp @ 0:80df426e7e47 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/5.msp	Thu May 30 18:07:29 2024 +0000
@@ -0,0 +1,67 @@
+NAME: 2,3-DICHLOROPHENOL
+SYNONYM: 2,3-DICHLOROPHENOL
+DB#: JP000006
+INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+PRECURSORMZ: 0
+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
+EXACT_MASS: 161.96392
+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
+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
+