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comparison test-data/MTBLS30-w4m-variable-metadata.tsv @ 0:1883d5274962 draft

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"planemo upload commit 8feeae9c62e2026c018e970bb2252e75e1433058"
author prog
date Wed, 08 Jan 2020 09:56:00 -0500
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-1:000000000000 0:1883d5274962
1 "variable.name" "database_identifier" "chemical_formula" "smiles" "inchi" "metabolite_identification" "mass_to_charge" "fragmentation" "modifications" "charge" "retention_time" "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:78320" "C3H6O3" "CC(O)C(O)=O" "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)" "b-lactate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
3 "X.1" "CHEBI:32816" "C3H4O3" "CC(=O)C(O)=O" "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)" "pyruvate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
4 "X.2" "CHEBI:15741" "C4H6O4" "OC(=O)CCC(O)=O" "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" "succinate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
5 "X.3" "CHEBI:18012" "C4H4O4" "OC(=O)\C=C\C(O)=O" "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+" "fumarate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
6 "X.4" "CHEBI:6650" "C4H6O5" "OC(CC(O)=O)C(O)=O" "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)" "malate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
7 "X.5" "CHEBI:30915" "C5H6O5" "OC(=O)CCC(=O)C(O)=O" "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)" "ketoglutarate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
8 "X.6" "CHEBI:30769" "C6H8O7" "OC(=O)CC(O)(CC(O)=O)C(O)=O" "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" "citrate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"