diff test-data/split/one-per-file/3.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/3.msp	Thu May 30 18:07:29 2024 +0000
@@ -0,0 +1,69 @@
+NAME: 2,5-DICHLOROPHENOL
+SYNONYM: 2,5-DICHLOROPHENOL
+DB#: JP000004
+INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+PRECURSORMZ: 0
+ACCESSION: JP000004
+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
+EXACT_MASS: 161.96392
+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
+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
+62.0        62.1
+63.0        99.99
+64.0        11.61
+65.0        2.73
+66.0        4.11
+71.0        2.98
+72.0        12.03
+73.0        32.28
+74.0        12.69
+75.0        11.42
+81.0        6.65
+82.0        4.64
+83.0        3.82
+84.0        3.02
+85.0        2.81
+87.0        2.86
+89.0        2.17
+90.0        2.05
+91.0        6.28
+96.0        3.57
+97.0        15.64
+98.0        39.0
+99.0        33.72
+100.0       13.84
+101.0       10.87
+126.0       9.01
+127.0       3.11
+128.0       3.25
+133.0       6.28
+134.0       4.28
+135.0       4.21
+136.0       2.59
+161.0       11.74
+162.0       89.04
+163.0       12.37
+164.0       52.89
+165.0       4.62
+166.0       8.78
+