Mercurial > repos > recetox > matchms_convert

diff test-data/split/one-per-file/34DICHLOROPHENOL.msp @ 3:b9cc12600553 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 14:27:37 +0000
parents f0ad1b8685fd
children
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--- a/test-data/split/one-per-file/34DICHLOROPHENOL.msp	Thu May 25 09:06:39 2023 +0000
+++ b/test-data/split/one-per-file/34DICHLOROPHENOL.msp	Tue Jun 27 14:27:37 2023 +0000
@@ -1,9 +1,6 @@
 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
@@ -19,7 +16,9 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 3,4-DICHLOROPHENOL
-PRECURSOR_MZ: 0
+SPECTRUM_ID: JP000003
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 36
 51.0        2.25