Mercurial > repos > recetox > matchms_split

diff test-data/split/num-chunks/chunk_1.msp @ 4:0cf68b536cd1 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 14:25:30 +0000
parents 169c72b2ce79
children 114617e6ad33
line wrap: on
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--- a/test-data/split/num-chunks/chunk_1.msp	Thu May 25 09:06:58 2023 +0000
+++ b/test-data/split/num-chunks/chunk_1.msp	Tue Jun 27 14:25:30 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 2,4-DINITROPHENOL
-DB#: JP000002
 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
-MW: 184.01202122799998
 FORMULA: C6H4N2O5
-ACCESSION: JP000002
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,6 +16,8 @@
 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
@@ -88,11 +87,8 @@
 186.0       1.34
 
 SYNONYM: 2,5-DICHLOROPHENOL
-DB#: JP000004
 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000004
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -108,6 +104,8 @@
 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
@@ -157,11 +155,8 @@
 166.0       8.78
 
 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
@@ -177,6 +172,8 @@
 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
@@ -224,11 +221,8 @@
 166.0       7.58
 
 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
@@ -244,6 +238,8 @@
 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
@@ -281,11 +277,8 @@
 166.0       9.68
 
 SYNONYM: 2,4,6-TRICHLOROPHENOL
-DB#: JP000010
 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
-MW: 195.924947756
 FORMULA: C6H3Cl3O
-ACCESSION: JP000010
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -301,6 +294,8 @@
 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