diff test-data/split/num-chunks/chunk_1.msp @ 8:99ad7552fb10 draft

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

--- a/test-data/split/num-chunks/chunk_1.msp	Mon Jan 15 12:27:30 2024 +0000
+++ b/test-data/split/num-chunks/chunk_1.msp	Mon Feb 05 10:37:38 2024 +0000
@@ -1,12 +1,18 @@
+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
@@ -15,11 +21,6 @@
 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
@@ -86,15 +87,21 @@
 185.0       8.17
 186.0       1.34
 
+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
@@ -103,11 +110,6 @@
 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
@@ -154,15 +156,21 @@
 165.0       4.62
 166.0       8.78
 
+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
@@ -171,11 +179,6 @@
 LAST_AUTO-CURATION: 1495210335870
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
-COMPOUND_NAME: 2,3-DICHLOROPHENOL
-SPECTRUM_ID: JP000006
-NOMINAL_MASS: 161.963920108
-PRECURSOR_MZ: 0.0
-PARENT_MASS: 161.96392
 NUM PEAKS: 42
 51.0        4.43
 53.0        10.39
@@ -220,15 +223,21 @@
 165.0       2.9
 166.0       7.58
 
+NAME: 3,5-DICHLOROPHENOL
 SYNONYM: 3,5-DICHLOROPHENOL
+DB#: JP000008
 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
+MW: 161.963920108
 FORMULA: C6H4Cl2O
+PRECURSORMZ: 0
+ACCESSION: JP000008
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
 SMILES: Oc(c1)cc(Cl)cc(Cl)1
 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
+EXACT_MASS: 161.96392
 INSTRUMENT_TYPE: EI-B
 MS_LEVEL: MS1
 IONIZATION_ENERGY: 70 eV
@@ -237,11 +246,6 @@
 LAST_AUTO-CURATION: 1495210336053
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
-COMPOUND_NAME: 3,5-DICHLOROPHENOL
-SPECTRUM_ID: JP000008
-NOMINAL_MASS: 161.963920108
-PRECURSOR_MZ: 0.0
-PARENT_MASS: 161.96392
 NUM PEAKS: 32
 51.0        1.24
 53.0        4.19
@@ -276,15 +280,21 @@
 165.0       4.43
 166.0       9.68
 
+NAME: 2,4,6-TRICHLOROPHENOL
 SYNONYM: 2,4,6-TRICHLOROPHENOL
+DB#: JP000010
 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
+MW: 195.924947756
 FORMULA: C6H3Cl3O
+PRECURSORMZ: 0
+ACCESSION: JP000010
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
+EXACT_MASS: 195.92495
 INSTRUMENT_TYPE: EI-B
 MS_LEVEL: MS1
 IONIZATION_ENERGY: 70 eV
@@ -293,11 +303,6 @@
 LAST_AUTO-CURATION: 1495210336053
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
-COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
-SPECTRUM_ID: JP000010
-NOMINAL_MASS: 195.924947756
-PRECURSOR_MZ: 0.0
-PARENT_MASS: 195.92495
 NUM PEAKS: 66
 53.0        14.63
 55.0        2.49