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comparison test-data/FU000001_all_col.tabular @ 1:c1b168770b68 draft

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planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 5b384bd55e5bb4b0dc1daebd2ef5d3ee0e379b2e-dirty
author tomnl
date Fri, 31 May 2019 04:41:09 -0400
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children 5ee936e570a7
comparison
equal deleted inserted replaced
0:75c805123b45 1:c1b168770b68
1 "polarity" "massbank" "name" "cols" "num_peaks" "sample_name" "precursor_type" "precursor_mz" "ExplPeaks" "FormulasOfExplPeaks" "FragmenterScore" "FragmenterScore_Values" "Identifier" "InChI" "InChIKey" "InChIKey1" "InChIKey2" "InChIKey3" "MaximumTreeDepth" "MolecularFormula" "MonoisotopicMass" "Name" "NoExplPeaks" "NumberPeaksUsed" "OfflineMetFusionScore" "SMILES" "Score"
2 "POSITIVE" "3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "m/z int. rel.int." "8" "1_metfrag_result" "[M+H]+" "695.00" "532.0_177.2" "532.0:[C24H15F3INO2-H]+" "38.995370004926606" "786.0" "11629016_duplicate" "InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1" "UGAKGYFHYQHBSZ-MUUNZHRXSA-N" "UGAKGYFHYQHBSZ" "MUUNZHRXSA" "N" "2" "C29H21ClF3IN2O5" "696.014" "Example_duplicate" "1" "5" "1.2381158666875687" "CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I" "2.0"
3 "POSITIVE" "3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide" "m/z int. rel.int." "8" "1_metfrag_result" "[M+H]+" "695.00" "532.0_177.2" "532.0:[C24H15F3INO2-H]+" "38.995370004926606" "786.0" "11629016" "InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1" "UGAKGYFHYQHBSZ-MUUNZHRXSA-N" "UGAKGYFHYQHBSZ" "MUUNZHRXSA" "N" "2" "C29H21ClF3IN2O5" "696.014" "Example 1" "1" "5" "1.2381158666875687" "CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I" "2.0"