diff test-data/split/one-per-file/1.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/1.msp	Thu May 30 18:07:29 2024 +0000
@@ -0,0 +1,89 @@
+NAME: 2,4-DINITROPHENOL
+SYNONYM: 2,4-DINITROPHENOL
+DB#: JP000002
+INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
+MW: 184.01202122799998
+FORMULA: C6H4N2O5
+PRECURSORMZ: 0
+ACCESSION: JP000002
+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
+EXACT_MASS: 184.01202
+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
+NUM PEAKS: 64
+51.0        27.22
+52.0        19.9
+53.0        61.8
+54.0        6.76
+55.0        13.95
+56.0        3.86
+57.0        11.52
+60.0        6.43
+61.0        13.38
+62.0        36.19
+63.0        61.37
+64.0        26.2
+65.0        6.74
+66.0        5.1
+67.0        7.43
+68.0        10.32
+69.0        29.16
+70.0        5.53
+71.0        6.11
+73.0        4.14
+74.0        3.92
+75.0        3.49
+76.0        4.33
+77.0        6.21
+78.0        5.1
+79.0        35.07
+80.0        9.85
+81.0        16.0
+82.0        5.37
+83.0        6.13
+84.0        2.96
+85.0        3.0
+90.0        12.01
+91.0        53.25
+92.0        28.32
+93.0        18.25
+94.0        3.51
+95.0        6.41
+96.0        5.43
+97.0        5.12
+98.0        2.43
+105.0       3.76
+106.0       6.35
+107.0       38.97
+108.0       7.11
+109.0       3.98
+111.0       2.63
+120.0       2.12
+121.0       4.45
+122.0       4.0
+123.0       3.14
+126.0       2.12
+136.0       2.77
+137.0       3.14
+138.0       3.55
+149.0       4.12
+153.0       4.02
+154.0       39.3
+155.0       3.16
+168.0       3.29
+183.0       3.26
+184.0       99.99
+185.0       8.17
+186.0       1.34
+