Mercurial > repos > recetox > riassigner

annotate test-data/nist_to_ri_2mols_output.tsv @ 6:af25aa61c611 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90
author recetox
date Tue, 07 May 2024 12:25:30 +0000
parents 4abc4359b978
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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5
4abc4359b978 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
recetox
parents:
diff changeset
1 casno num_peaks compound_name retention_index formula id comment inchi smiles nominal_mass unnamed: 10
4abc4359b978 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
recetox
parents:
diff changeset
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
4abc4359b978 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
recetox
parents:
diff changeset
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