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diff test-data/sample_out.msp @ 0:053ce79ed564 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
author recetox
date Tue, 11 Jan 2022 15:12:26 +0000
parents
children 4ae5b466a805
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sample_out.msp	Tue Jan 11 15:12:26 2022 +0000
@@ -0,0 +1,95 @@
+NAME: Hydrogen
+FORMULA: H2
+MW: 2
+CASNO: 1333-74-0
+ID: 1
+COMMENT: NIST MS# 245692, Seq# M1
+INCHIKEY: UFHFLCQGNIYNRP-UHFFFAOYSA-N
+INCHI: InChI=1S/H2/h1H
+IUPAC_NAME: hydrogen monohydride
+SMILES: [H][H]
+NUM PEAKS: 2
+1.0	20.98
+2.0	999.0
+
+NAME: Deuterium
+FORMULA: D2
+MW: 4
+CASNO: 7782-39-0
+ID: 2
+COMMENT: NIST MS# 61316, Seq# M2
+INCHIKEY: UFHFLCQGNIYNRP-VVKOMZTBSA-N
+INCHI: InChI=1S/H2/h1H/i1+1D
+SMILES: [2H][2H]
+NUM PEAKS: 2
+2.0	14.99
+4.0	999.0
+
+NAME: Methane
+FORMULA: CH4
+MW: 16
+CASNO: 74-82-8
+ID: 3
+COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
+INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
+INCHI: InChI=1S/CH4/h1H4
+IUPAC_NAME: methane
+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
+
+NAME: Methane
+FORMULA: CH4
+MW: 16
+CASNO: 74-82-8
+ID: 4
+COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
+INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
+INCHI: InChI=1S/CH4/h1H4
+IUPAC_NAME: methane
+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
+
+NAME: Methane
+FORMULA: CH4
+MW: 16
+CASNO: 74-82-8
+ID: 5
+COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
+INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
+INCHI: InChI=1S/CH4/h1H4
+IUPAC_NAME: methane
+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
+
+NAME: Methane
+FORMULA: CH4
+MW: 16
+CASNO: 74-82-8
+ID: 6
+COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
+INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
+INCHI: InChI=1S/CH4/h1H4
+IUPAC_NAME: methane
+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
+