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annotate test-data/metfrag_msp.tabular @ 2:d040e27b6225 draft

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planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
author tomnl
date Mon, 03 Jun 2019 11:20:55 -0400
parents c1b168770b68
children 5ee936e570a7
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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c1b168770b68 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 5b384bd55e5bb4b0dc1daebd2ef5d3ee0e379b2e-dirty
tomnl
parents:
diff changeset
1 "name" "sample_name" "CompoundName" "ExplPeaks" "FormulasOfExplPeaks" "FragmenterScore" "FragmenterScore_Values" "Identifier" "InChI" "InChIKey" "InChIKey1" "InChIKey2" "InChIKey3" "MaximumTreeDepth" "MolecularFormula" "MonoisotopicMass" "Name" "NoExplPeaks" "NumberPeaksUsed" "OfflineMetFusionScore" "SMILES" "Score"
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d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
parents: 1
diff changeset
2 "MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA" "9_metfrag_result" "" "NA" "NA" "0.0" "NA" "22340199" "InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3" "VVGONFMJWMFEMZ-UHFFFAOYSA-N" "NA" "NA" "NA" "2" "C4H9NO" "87.068" "nitrosobutane" "0" "3" "1.8174820466743082" "CCCCN=O" "1.0"
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c1b168770b68 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 5b384bd55e5bb4b0dc1daebd2ef5d3ee0e379b2e-dirty
tomnl
parents:
diff changeset
3 "MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA" "10_metfrag_result" "" "NA" "NA" "0.0" "NA" "22340199" "InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3" "VVGONFMJWMFEMZ-UHFFFAOYSA-N" "NA" "NA" "NA" "2" "C4H9NO" "87.068" "nitrosobutane" "0" "10" "2.146900138158164" "CCCCN=O" "1.0"
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d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
parents: 1
diff changeset
4 "MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA" "11_metfrag_result" "" "NA" "NA" "0.0" "NA" "22340199" "InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3" "VVGONFMJWMFEMZ-UHFFFAOYSA-N" "NA" "NA" "NA" "2" "C4H9NO" "87.068" "nitrosobutane" "0" "5" "1.8017306901583114" "CCCCN=O" "1.0"