Mercurial > repos > recetox > msmetaenhancer

diff test-data/sample_out.msp @ 11:791bf4d9b06c draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 17a9f7a879086d08cd5e8ce11f2eb22f1e054ea5
author: recetox
date: Tue, 16 Apr 2024 11:23:32 +0000
parents: 2ada1099f42e
children: a6af1e124e06
--- a/test-data/sample_out.msp	Thu Oct 12 13:30:31 2023 +0000
+++ b/test-data/sample_out.msp	Tue Apr 16 11:23:32 2024 +0000
@@ -1,9 +1,9 @@
 FORMULA: H2
+MW: 2
 CASNO: 1333-74-0
 ID: 1
 COMMENT: NIST MS# 245692, Seq# M1
 COMPOUND_NAME: Hydrogen
-NOMINAL_MASS: 2
 INCHI: InChI=1S/H2/h1H
 CANONICAL_SMILES: [HH]
 NUM PEAKS: 2
@@ -11,11 +11,11 @@
 2.0         999.0
 
 FORMULA: D2
+MW: 4
 CASNO: 7782-39-0
 ID: 2
 COMMENT: NIST MS# 61316, Seq# M2
 COMPOUND_NAME: Deuterium
-NOMINAL_MASS: 4
 INCHI: InChI=1S/H2/h1H/i1+1D
 CANONICAL_SMILES: [HH]
 NUM PEAKS: 2
@@ -23,11 +23,11 @@
 4.0         999.0
 
 FORMULA: CH4
+MW: 16
 CASNO: 74-82-8
 ID: 3
 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
 COMPOUND_NAME: Methane
-NOMINAL_MASS: 16
 INCHI: InChI=1S/CH4/h1H4
 CANONICAL_SMILES: C
 NUM PEAKS: 6
@@ -39,11 +39,11 @@
 17.0        15.99
 
 FORMULA: CH4
+MW: 16
 CASNO: 74-82-8
 ID: 4
 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
 COMPOUND_NAME: Methane
-NOMINAL_MASS: 16
 INCHI: InChI=1S/CH4/h1H4
 CANONICAL_SMILES: C
 NUM PEAKS: 6
@@ -55,11 +55,11 @@
 17.0        10.99
 
 FORMULA: CH4
+MW: 16
 CASNO: 74-82-8
 ID: 5
 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
 COMPOUND_NAME: Methane
-NOMINAL_MASS: 16
 INCHI: InChI=1S/CH4/h1H4
 CANONICAL_SMILES: C
 NUM PEAKS: 6
@@ -71,11 +71,11 @@
 17.0        11.99
 
 FORMULA: CH4
+MW: 16
 CASNO: 74-82-8
 ID: 6
 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
 COMPOUND_NAME: Methane
-NOMINAL_MASS: 16
 INCHI: InChI=1S/CH4/h1H4
 CANONICAL_SMILES: C
 NUM PEAKS: 6