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comparison test-data/winter_pos.tabular @ 9:5763234618d4 draft default tip

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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 6bc059c100f1f968d99c1d5ad5e7259e83d386b6"
author tomnl
date Fri, 04 Oct 2019 07:15:52 -0400
parents 9a3019c609d9
children
comparison
equal deleted inserted replaced
8:9a3019c609d9 9:5763234618d4
1 adduct name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values IUPACName Identifier InChI InChIKey InChIKey1 InChIKey2 MaximumTreeDepth MolecularFormula MonoisotopicMass NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score XlogP3 1 adduct name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values IUPACName Identifier InChI InChIKey InChIKey1 InChIKey2 MaximumTreeDepth MolecularFormula MonoisotopicMass NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score XlogP3
2 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA dimethyl(dipropyl)-lambda4-sulfane 71774044 InChI=1S/C8H20S/c1-5-7-9(3,4)8-6-2/h5-8H2,1-4H3 OPMSGHPOQIQQRS-UHFFFAOYSA-N OPMSGHPOQIQQRS UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.37031226614982965 CCCS(C)(C)CCC 1.0 2.7 2 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA dimethyl(dipropyl)-lambda4-sulfane 71774044 InChI=1S/C8H20S/c1-5-7-9(3,4)8-6-2/h5-8H2,1-4H3 OPMSGHPOQIQQRS-UHFFFAOYSA-N OPMSGHPOQIQQRS UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.37031226614982965 CCCS(C)(C)CCC 1.0 2.7
3 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA butyl-ethyl-dimethyl-lambda4-sulfane 90984195 InChI=1S/C8H20S/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3 HCGXHQGSWBNABQ-UHFFFAOYSA-N HCGXHQGSWBNABQ UHFFFAOYSA 2 C8H20S 148.129 0 1 0.37031226614982965 CCCCS(C)(C)CC 1.0 2.5 3 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA butyl-ethyl-dimethyl-lambda4-sulfane 90984195 InChI=1S/C8H20S/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3 HCGXHQGSWBNABQ-UHFFFAOYSA-N HCGXHQGSWBNABQ UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.37031226614982965 CCCCS(C)(C)CC 1.0 2.5
4 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA trimethyl(3-methylbutyl)-lambda4-sulfane 118334050 InChI=1S/C8H20S/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3 DFXVYXYADDYUJD-UHFFFAOYSA-N DFXVYXYADDYUJD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3692650195260169 CC(C)CCS(C)(C)C 0.9971719904536216 2.6 4 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA trimethyl(3-methylbutyl)-lambda4-sulfane 118334050 InChI=1S/C8H20S/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3 DFXVYXYADDYUJD-UHFFFAOYSA-N DFXVYXYADDYUJD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3692650195260169 CC(C)CCS(C)(C)C 0.9971719904536216 2.6
5 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA butyl-trimethyl-methylidene-lambda6-sulfane 123293059 InChI=1S/C8H20S/c1-6-7-8-9(2,3,4)5/h2,6-8H2,1,3-5H3 VKPVIYIHVYLQST-UHFFFAOYSA-N VKPVIYIHVYLQST UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3684934475101417 CCCCS(=C)(C)(C)C 0.9950884191371828 2.8 5 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA butyl-trimethyl-methylidene-lambda6-sulfane 123293059 InChI=1S/C8H20S/c1-6-7-8-9(2,3,4)5/h2,6-8H2,1,3-5H3 VKPVIYIHVYLQST-UHFFFAOYSA-N VKPVIYIHVYLQST UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3684934475101417 CCCCS(=C)(C)(C)C 0.9950884191371828 2.8
6 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA trimethyl(pentyl)-lambda4-sulfane 123234955 InChI=1S/C8H20S/c1-5-6-7-8-9(2,3)4/h5-8H2,1-4H3 DOMKJZGKNOYRJJ-UHFFFAOYSA-N DOMKJZGKNOYRJJ UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36833824834252354 CCCCCS(C)(C)C 0.9946693156350715 2.7 6 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA trimethyl(pentyl)-lambda4-sulfane 123234955 InChI=1S/C8H20S/c1-5-6-7-8-9(2,3)4/h5-8H2,1-4H3 DOMKJZGKNOYRJJ-UHFFFAOYSA-N DOMKJZGKNOYRJJ UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36833824834252354 CCCCCS(C)(C)C 0.9946693156350715 2.7
7 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA trimethyl(2-methylbutyl)-lambda4-sulfane 89554176 InChI=1S/C8H20S/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3 VYPWEAXBOOOKCI-UHFFFAOYSA-N VYPWEAXBOOOKCI UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3670899392001932 CCC(C)CS(C)(C)C 0.9912983521093177 2.6 7 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA trimethyl(2-methylbutyl)-lambda4-sulfane 89554176 InChI=1S/C8H20S/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3 VYPWEAXBOOOKCI-UHFFFAOYSA-N VYPWEAXBOOOKCI UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3670899392001932 CCC(C)CS(C)(C)C 0.9912983521093177 2.6
8 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA ethyl-dimethyl-(2-methylpropyl)-lambda4-sulfane 123581531 InChI=1S/C8H20S/c1-6-9(4,5)7-8(2)3/h8H,6-7H2,1-5H3 HCQWOWHBTFNYPP-UHFFFAOYSA-N HCQWOWHBTFNYPP UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3670899392001932 CCS(C)(C)CC(C)C 0.9912983521093177 2.6 8 [M+H]+ pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA ethyl-dimethyl-(2-methylpropyl)-lambda4-sulfane 123581531 InChI=1S/C8H20S/c1-6-9(4,5)7-8(2)3/h8H,6-7H2,1-5H3 HCQWOWHBTFNYPP-UHFFFAOYSA-N HCQWOWHBTFNYPP UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3670899392001932 CCS(C)(C)CC(C)C 0.9912983521093177 2.6