Mercurial > repos > recetox > matchms_formatter

diff test-data/split/chunk-size/chunk_1.msp @ 10:1b09315a3f87 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:25:59 +0000
parents e1ee139b279a
children 34439ffa6a60
line wrap: on
line diff
--- a/test-data/split/chunk-size/chunk_1.msp	Thu May 25 09:06:00 2023 +0000
+++ b/test-data/split/chunk-size/chunk_1.msp	Tue Jun 27 14:25:59 2023 +0000
@@ -1,9 +1,6 @@
 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
@@ -19,6 +16,8 @@
 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
@@ -57,11 +56,8 @@
 166.0       9.91
 
 SYNONYM: 2,3-DICHLOROPHENOL
-DB#: JP000006
 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000006
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -77,6 +73,8 @@
 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
@@ -124,11 +122,8 @@
 166.0       7.58
 
 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
@@ -144,6 +139,8 @@
 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
@@ -186,11 +183,8 @@
 166.0       9.19
 
 SYNONYM: 3,5-DICHLOROPHENOL
-DB#: JP000008
 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000008
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -206,6 +200,8 @@
 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