diff test-data/split/chunk-size/chunk_0.msp @ 8:99ad7552fb10 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a

--- a/test-data/split/chunk-size/chunk_0.msp	Mon Jan 15 12:27:30 2024 +0000
+++ b/test-data/split/chunk-size/chunk_0.msp	Mon Feb 05 10:37:38 2024 +0000
@@ -1,12 +1,18 @@
+NAME: 1-NITROPYRENE
 SYNONYM: 1-NITROPYRENE
+DB#: JP000001
 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
+MW: 247.063328528
 FORMULA: C16H9NO2
+PRECURSORMZ: 0
+ACCESSION: JP000001
 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
+EXACT_MASS: 247.06333
 INSTRUMENT_TYPE: EI-B
 MS_LEVEL: MS1
 IONIZATION_ENERGY: 70 eV
@@ -15,11 +21,6 @@
 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
@@ -97,15 +98,21 @@
 247.0       52.66
 248.0       10.16
 
+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
@@ -114,11 +121,6 @@
 LAST_AUTO-CURATION: 1495210335764
 MOLECULAR_FORMULA: C6H4N2O5
 TOTAL_EXACT_MASS: 184.01202122799998
-COMPOUND_NAME: 2,4-DINITROPHENOL
-SPECTRUM_ID: JP000002
-NOMINAL_MASS: 184.01202122799998
-PRECURSOR_MZ: 0.0
-PARENT_MASS: 184.01202
 NUM PEAKS: 64
 51.0        27.22
 52.0        19.9
@@ -185,15 +187,21 @@
 185.0       8.17
 186.0       1.34
 
+NAME: 3,4-DICHLOROPHENOL
 SYNONYM: 3,4-DICHLOROPHENOL
+DB#: JP000003
 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
+MW: 161.963920108
 FORMULA: C6H4Cl2O
+PRECURSORMZ: 0
+ACCESSION: JP000003
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
 SMILES: Oc(c1)cc(Cl)c(Cl)c1
 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
+EXACT_MASS: 161.96392
 INSTRUMENT_TYPE: EI-B
 MS_LEVEL: MS1
 IONIZATION_ENERGY: 70 eV
@@ -202,11 +210,6 @@
 LAST_AUTO-CURATION: 1495210335820
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
-COMPOUND_NAME: 3,4-DICHLOROPHENOL
-SPECTRUM_ID: JP000003
-NOMINAL_MASS: 161.963920108
-PRECURSOR_MZ: 0.0
-PARENT_MASS: 161.96392
 NUM PEAKS: 36
 51.0        2.25
 53.0        6.4
@@ -245,15 +248,21 @@
 165.0       4.54
 166.0       9.78
 
+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
@@ -262,11 +271,6 @@
 LAST_AUTO-CURATION: 1495210335825
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
-COMPOUND_NAME: 2,5-DICHLOROPHENOL
-SPECTRUM_ID: JP000004
-NOMINAL_MASS: 161.963920108
-PRECURSOR_MZ: 0.0
-PARENT_MASS: 161.96392
 NUM PEAKS: 44
 51.0        5.05
 52.0        2.29