diff test-data/split/one-per-file/1NITROPYRENE.msp @ 0:03bc9b7f40f6 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/one-per-file/1NITROPYRENE.msp	Tue Jun 27 14:28:41 2023 +0000
@@ -0,0 +1,99 @@
+SYNONYM: 1-NITROPYRENE
+INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
+FORMULA: C16H9NO2
+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(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
+INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
+SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335755
+MOLECULAR_FORMULA: C16H9NO2
+TOTAL_EXACT_MASS: 247.063328528
+COMPOUND_NAME: 1-NITROPYRENE
+SPECTRUM_ID: JP000001
+NOMINAL_MASS: 247.063328528
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 247.06333
+NUM PEAKS: 75
+51.0        2.66
+55.0        8.0
+57.0        7.33
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+59.0        1.33
+60.0        14.0
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+62.0        3.33
+63.0        3.33
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+70.0        2.0
+72.0        5.33
+73.0        7.33
+74.0        3.33
+75.0        2.66
+76.0        2.0
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+80.0        4.0
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+86.0        12.66
+87.0        8.66
+92.0        2.0
+93.0        10.0
+94.0        6.0
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+107.0       1.33
+108.0       1.33
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+122.0       4.0
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+189.0       56.66
+190.0       12.0
+191.0       16.66
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+201.0       99.99
+202.0       16.0
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+247.0       52.66
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+