diff test-data/split/chunk-size/chunk_1.msp @ 14:114617e6ad33 draft

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

--- a/test-data/split/chunk-size/chunk_1.msp	Mon Jan 15 12:28:02 2024 +0000
+++ b/test-data/split/chunk-size/chunk_1.msp	Mon Feb 05 10:35:49 2024 +0000
@@ -1,12 +1,18 @@
+NAME: 2,6-DICHLOROPHENOL
 SYNONYM: 2,6-DICHLOROPHENOL
+DB#: JP000005
 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
+MW: 161.963920108
 FORMULA: C6H4Cl2O
+PRECURSORMZ: 0
+ACCESSION: JP000005
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
 SMILES: Clc(c1)c(O)c(Cl)cc1
 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
+EXACT_MASS: 161.96392
 INSTRUMENT_TYPE: EI-B
 MS_LEVEL: MS1
 IONIZATION_ENERGY: 70 eV
@@ -15,11 +21,6 @@
 LAST_AUTO-CURATION: 1495210335848
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
-COMPOUND_NAME: 2,6-DICHLOROPHENOL
-SPECTRUM_ID: JP000005
-NOMINAL_MASS: 161.963920108
-PRECURSOR_MZ: 0.0
-PARENT_MASS: 161.96392
 NUM PEAKS: 33
 53.0        7.25
 60.0        3.0
@@ -55,15 +56,21 @@
 165.0       4.35
 166.0       9.91
 
+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
@@ -72,11 +79,6 @@
 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
@@ -121,15 +123,21 @@
 165.0       2.9
 166.0       7.58
 
+NAME: 2,4-DICHLOROPHENOL
 SYNONYM: 2,4-DICHLOROPHENOL
+DB#: JP000007
 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
+MW: 161.963920108
 FORMULA: C6H4Cl2O
+PRECURSORMZ: 0
+ACCESSION: JP000007
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
 SMILES: Oc(c1)c(Cl)cc(Cl)c1
 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
+EXACT_MASS: 161.96392
 INSTRUMENT_TYPE: EI-B
 MS_LEVEL: MS1
 IONIZATION_ENERGY: 70 eV
@@ -138,11 +146,6 @@
 LAST_AUTO-CURATION: 1495210335864
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
-COMPOUND_NAME: 2,4-DICHLOROPHENOL
-SPECTRUM_ID: JP000007
-NOMINAL_MASS: 161.963920108
-PRECURSOR_MZ: 0.0
-PARENT_MASS: 161.96392
 NUM PEAKS: 37
 51.0        3.07
 53.0        12.34
@@ -182,15 +185,21 @@
 165.0       5.54
 166.0       9.19
 
+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
@@ -199,11 +208,6 @@
 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