Mercurial > repos > recetox > msmetaenhancer
view test-data/msme_sample_out.tabular @ 15:560053b805d2 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit a57d984a9850c1faa44b6948981eb1303881ba9c
| author | recetox |
|---|---|
| date | Thu, 14 Aug 2025 12:44:57 +0000 |
| parents | 646ef66527da |
| children |
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comment compound_name id num_peaks casno formula mw inchi NIST MS# 245692, Seq# M1 Hydrogen 1 2 1333-74-0 H2 2 InChI=1S/H2/h1H NIST MS# 61316, Seq# M2 Deuterium 2 2 7782-39-0 D2 4 InChI=1S/H2/h1H/i1+1D Any=100 ; NIST MS# 61313, Seq# M64 Methane 3 6 74-82-8 CH4 16 InChI=1S/CH4/h1H4 Any=100 ; NIST MS# 18807, Seq# R26 Methane 4 6 74-82-8 CH4 16 InChI=1S/CH4/h1H4 Any=100 ; NIST MS# 18809, Seq# R27 Methane 5 6 74-82-8 CH4 16 InChI=1S/CH4/h1H4 Any=100 ; NIST MS# 423924, Seq# R28 Methane 6 6 74-82-8 CH4 16 InChI=1S/CH4/h1H4