diff test-data/split/num-chunks/chunk_0.msp @ 10:1b09315a3f87 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e

--- a/test-data/split/num-chunks/chunk_0.msp	Thu May 25 09:06:00 2023 +0000
+++ b/test-data/split/num-chunks/chunk_0.msp	Tue Jun 27 14:25:59 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 1-NITROPYRENE
-DB#: JP000001
 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
-MW: 247.063328528
 FORMULA: C16H9NO2
-ACCESSION: JP000001
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,6 +16,8 @@
 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
@@ -99,11 +98,8 @@
 248.0       10.16
 
 SYNONYM: 3,4-DICHLOROPHENOL
-DB#: JP000003
 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000003
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -119,6 +115,8 @@
 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
@@ -160,11 +158,8 @@
 166.0       9.78
 
 SYNONYM: 2,6-DICHLOROPHENOL
-DB#: JP000005
 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000005
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -180,6 +175,8 @@
 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
@@ -218,11 +215,8 @@
 166.0       9.91
 
 SYNONYM: 2,4-DICHLOROPHENOL
-DB#: JP000007
 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000007
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -238,6 +232,8 @@
 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
@@ -280,11 +276,8 @@
 166.0       9.19
 
 SYNONYM: 2,4,5-TRICHLOROPHENOL
-DB#: JP000009
 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
-MW: 195.924947756
 FORMULA: C6H3Cl3O
-ACCESSION: JP000009
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -300,6 +293,8 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
+SPECTRUM_ID: JP000009
+NOMINAL_MASS: 195.924947756
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 195.92495
 NUM PEAKS: 65