Mercurial > repos > recetox > riassigner

comparison test-data/nist_to_ri_2mols_output.tsv @ 5:4abc4359b978 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
author recetox
date Tue, 16 Apr 2024 11:30:33 +0000
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4:79818ce5a8bf 5:4abc4359b978
1 casno num_peaks compound_name retention_index formula id comment inchi smiles nominal_mass unnamed: 10
2 7732185 5 Water 317.0 H2O 9 SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67 InChI=1S/H2O/h1H2 O 18
3 67561 16 Methyl Alcohol 354.0 CH4O 32 SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806 InChI=1S/CH4O/c1-2/h2H,1H3 CO 32