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comparison test-data/MTBLS174-w4m-variable-metadata.tsv @ 1:1facef3ba64a draft default tip

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"planemo upload commit 9683b1655539660ed1e983783a72a5c3016238bd-dirty"
author prog
date Wed, 27 Apr 2022 16:38:56 +0000
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0:1883d5274962 1:1facef3ba64a
1 "variable.name" "database_identifier" "chemical_formula" "smiles" "inchi" "metabolite_identification" "chemical_shift" "multiplicity" "taxid" "species" "database" "database_version" "reliability" "uri" "search_engine" "search_engine_score" "smallmolecule_abundance_sub" "smallmolecule_abundance_stdev_sub" "smallmolecule_abundance_std_error_sub"
2 "X" "CHEBI:16977" "C3H7NO2" "C[C@H](N)C(O)=O" "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" "L-alanine" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
3 "X.1" "CHEBI:15366" "C2H4O2" "CC(O)=O" "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" "Acetate" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
4 "X.2" "CHEBI:28300" "C5H10N2O3" "NC(CCC(N)=O)C(O)=O" "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)" "Glutamine" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
5 "X.3" "CHEBI:30751" "CH2O2" "[H]C(O)=O" "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)" "Formate" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
6 "X.4" "CHEBI:17234" "C6H12O6" "NA" "NA" "Glucose" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
7 "X.5" "CHEBI:78320" "C3H6O3" "CC(O)C(O)=O" "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)" "Lactate" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
8 "X.6" "CHEBI:28044" "C9H11NO2" "NC(Cc1ccccc1)C(O)=O" "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)" "Phenylalanine" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
9 "X.7" "CHEBI:18186" "C9H11NO3" "NC(Cc1ccc(O)cc1)C(O)=O" "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" "Tyrosine" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
10 "X.8" "CHEBI:25017" "C6H13NO2" "CC(C)CC(N)C(O)=O" "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" "Leucine" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
11 "X.9" "CHEBI:27266" "C5H11NO2" "CC(C)C(N)C(O)=O" "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)" "Valine" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
12 "X.10" "CHEBI:15971" "C6H9N3O2" "N[C@@H](Cc1c[nH]cn1)C(O)=O" "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" "L-histidine" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
13 "X.11" "CHEBI:16919" "C4H9N3O2" "CN(CC(O)=O)C(N)=N" "InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)" "Creatine" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
14 "X.12" "CHEBI:16737" "C4H7N3O" "CN1CC(=O)NC1=N" "InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)" "Creatinine" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
15 "X.13" "CHEBI:28831" "C3H8O" "CCCO" "InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3" "Propanol" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
16 "X.14" "CHEBI:16236" "C2H6O" "CCO" "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3" "Ethanol" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
17 "X.15" "CHEBI:20067" "C4H8O3" "CC(O)CC(O)=O" "InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)" "3-hydroxybutyrate" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606" "Homo sapiens" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"