diff test-data/sample_out.msp @ 0:ce612a11b455 draft

"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sample_out.msp	Tue Mar 22 15:33:37 2022 +0000
@@ -0,0 +1,84 @@
+FORMULA: H2
+MW: 2
+CASNO: 1333-74-0
+ID: 1
+COMMENT: NIST MS# 245692, Seq# M1
+COMPOUND_NAME: Hydrogen
+INCHI: InChI=1S/H2/h1H
+CANONICAL_SMILES: [HH]
+NUM PEAKS: 2
+1.0         20.98
+2.0         999.0
+
+FORMULA: D2
+MW: 4
+CASNO: 7782-39-0
+ID: 2
+COMMENT: NIST MS# 61316, Seq# M2
+COMPOUND_NAME: Deuterium
+INCHI: InChI=1S/H2/h1H/i1+1D
+CANONICAL_SMILES: [HH]
+NUM PEAKS: 2
+2.0         14.99
+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
+INCHI: InChI=1S/CH4/h1H4
+NUM PEAKS: 6
+12.0        37.97
+13.0        105.9
+14.0        203.82
+15.0        886.2
+16.0        999.0
+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
+INCHI: InChI=1S/CH4/h1H4
+NUM PEAKS: 6
+12.0        25.98
+13.0        85.92
+14.0        170.85
+15.0        855.23
+16.0        999.0
+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
+INCHI: InChI=1S/CH4/h1H4
+NUM PEAKS: 6
+12.0        7.99
+13.0        28.97
+14.0        74.93
+15.0        753.32
+16.0        999.0
+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
+INCHI: InChI=1S/CH4/h1H4
+NUM PEAKS: 6
+12.0        25.98
+13.0        74.93
+14.0        152.86
+15.0        829.25
+16.0        999.0
+17.0        10.99
+