diff test-data/duplicateJres.tabular @ 2:dff7bde22102 draft

"planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics commit b3abcb650e9b38458aa0ac5f7d838811d982ff65"
author workflow4metabolomics
date Tue, 04 Feb 2020 10:59:26 -0500
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/duplicateJres.tabular	Tue Feb 04 10:59:26 2020 -0500
@@ -0,0 +1,197 @@
+ppm1	ppm2	commonMetabolitesList
+2.452	0	 4_hydroxyphenylpropionic_acid carnitine Desaminotyrosine glutamine
+2.452	-0.013	 4_hydroxyphenylpropionic_acid carnitine Desaminotyrosine glutamine
+2.452	0.013	 4_hydroxyphenylpropionic_acid carnitine Desaminotyrosine
+2.818	-0.013	 4_hydroxyphenylpropionic_acid Aspartic_acid Desaminotyrosine
+2.818	0.013	 4_hydroxyphenylpropionic_acid Aspartic_acid Desaminotyrosine
+3.791	-0.006	 alanine glycerol raffinose stachyose
+3.791	-0.018	 alanine glycerol maltose raffinose stachyose
+3.791	0.006	 alanine glycerol raffinose stachyose
+3.791	0.018	 alanine glycerol raffinose stachyose
+3.655	-0.013	 arabinose galactose glycerol maltose ribose
+3.655	0.013	 arabinose galactose glycerol ribose
+3.671	-0.005	 arabinose mannose ribose
+3.824	-0.011	 arabinose ribose stachyose
+3.824	0.005	 arabinose mannose ribose stachyose
+3.824	-0.005	 arabinose mannose ribose stachyose
+3.824	0.011	 arabinose Ethanolamine ribose stachyose
+3.905	-0.012	 arabinose Aspartic_acid glucose mannose raffinose ribose stachyose
+3.905	-0.009	 arabinose Aspartic_acid glucose mannose raffinose ribose stachyose sucrose
+3.905	0.009	 arabinose Aspartic_acid glucose mannose raffinose ribose stachyose sucrose
+4.013	0.004	 arabinose asparagine Histidine ribose
+5.248	-0.002	 arabinose glucose maltose
+5.248	0.003	 arabinose glucose maltose
+4.014	-0.01	 asparagine Histidine
+4.014	0.01	 asparagine Histidine
+4.014	-0.002	 asparagine Histidine raffinose ribose
+4.014	0.002	 asparagine arabinose Histidine raffinose
+2.817	-0.011	 Aspartic_acid 4_hydroxyphenylpropionic_acid Desaminotyrosine
+2.817	0.011	 Aspartic_acid 4_hydroxyphenylpropionic_acid Desaminotyrosine
+3.906	-0.01	 Aspartic_acid arabinose glucose mannose raffinose stachyose
+3.906	0.01	 Aspartic_acid arabinose glucose mannose raffinose stachyose
+3.906	-0.004	 Aspartic_acid raffinose stachyose
+3.906	0.004	 Aspartic_acid raffinose stachyose
+3.273	0	 betaine taurine
+3.908	0	 betaine cholic_acid raffinose stachyose
+0.898	-0.012	 Butyric acid 2_hydroxybutyric_acid 3_methyl-2-oxovaleric acid valeric_acid
+0.902	0	 Butyric acid 2_hydroxybutyric_acid 3_methyl-2-oxovaleric acid valeric_acid
+0.907	0.013	 Butyric acid 2_hydroxybutyric_acid 3_methyl-2-oxovaleric acid
+1.57	0.019	 Butyric acid cholic_acid
+1.57	-0.018	 Butyric acid cholic_acid
+2.17	0.013	 Butyric acid octanoic_acid
+2.17	-0.012	 Butyric acid octanoic_acid
+1.73	-0.026	 Cadaverine Lysine
+1.729	0	 Cadaverine Lysine
+1.729	0.013	 Cadaverine Lysine
+1.731	-0.013	 Cadaverine Lysine
+3.022	0.012	 Cadaverine 5aminovalericacid gaba
+3.022	-0.012	 Cadaverine 5aminovalericacid gaba
+3.024	0	 Cadaverine 5aminovalericacid gaba Lysine
+2.446	0.013	 carnitine 4_hydroxyphenylpropionic_acid Desaminotyrosine
+2.446	-0.013	 carnitine 4_hydroxyphenylpropionic_acid Desaminotyrosine
+2.445	0.027	 carnitine glutamine
+2.445	0	 carnitine 4_hydroxyphenylpropionic_acid Desaminotyrosine
+3.234	0	 carnitine gpc
+3.422	0.015	 carnitine glucose
+3.422	-0.015	 carnitine glucose
+3.434	0	 carnitine maltose rahmnose taurine
+3.422	-0.009	 carnitine Proline taurine
+3.529	0.008	 CholineChloride ribose
+3.529	-0.008	 CholineChloride ribose
+4.069	0	 CholineChloride cholic_acid myo_inositol raffinose stachyose sucrose tryptophan
+4.069	0.009	 CholineChloride tryptophan
+3.937	0	 creatine mannose ribose
+2.454	-0.013	 Desaminotyrosine 4_hydroxyphenylpropionic_acid carnitine glutamine
+2.454	0.013	 Desaminotyrosine 4_hydroxyphenylpropionic_acid carnitine
+2.822	-0.013	 Desaminotyrosine 4_hydroxyphenylpropionic_acid Aspartic_acid
+2.822	0.012	 Desaminotyrosine 4_hydroxyphenylpropionic_acid Aspartic_acid
+3.741	0	 Dimethylglycine galactose
+3.5	-0.002	 galactose cholic_acid glucose
+3.498	0.015	 galactose glucose
+3.658	-0.011	 galactose arabinose glycerol
+3.658	-0.005	 galactose Ethanol glycerol ribose stachyose
+3.658	0.005	 galactose Ethanol glycerol ribose stachyose
+3.658	0.011	 galactose arabinose
+3.723	-0.016	 galactose glucose
+3.723	0.016	 galactose glucose
+3.723	-0.004	 galactose glucose
+3.723	0.004	 galactose glucose
+3.736	0	 galactose Dimethylglycine
+3.76	-0.002	 galactose Lysine phenylacetylglycine
+3.762	0.008	 galactose glucose Lysine maltose raffinose ribose
+3.763	-0.009	 galactose glutamic acid Lysine raffinose ribose
+3.812	-0.012	 galactose maltose rahmnose ribose
+3.812	0.005	 galactose maltose rahmnose sucrose
+3.812	-0.006	 galactose maltose rahmnose ribose sucrose
+3.812	0.012	 galactose maltose rahmnose ribose
+3.863	-0.012	 galactose maltose mannose Methionine rahmnose stachyose
+3.863	-0.006	 galactose Ethanolamine maltose mannose Serine stachyose
+3.863	0.006	 galactose maltose mannose ribose Serine stachyose
+3.863	0.012	 galactose maltose mannose Methionine rahmnose stachyose
+3.255	0	 glucose arginine
+3.422	0.016	 glucose carnitine
+3.422	-0.016	 glucose carnitine
+3.422	0	 glucose Proline taurine
+3.475	0	 glucose sucrose
+3.475	0.015	 glucose sucrose
+3.502	-0.015	 glucose galactose
+3.502	0	 glucose cholic_acid galactose
+3.502	0.015	 glucose galactose
+3.545	0.011	 glucose myo_inositol
+3.545	-0.005	 glucose myo_inositol ribose
+3.545	0.005	 glucose myo_inositol ribose
+3.545	-0.012	 glucose myo_inositol
+3.731	-0.015	 glucose galactose stachyose
+3.721	-0.016	 glucose galactose
+3.732	0.015	 glucose galactose mannose stachyose
+3.721	0.016	 glucose galactose
+3.732	-0.006	 glucose galactose mannose stachyose
+3.732	0.005	 glucose galactose mannose stachyose
+3.843	0.009	 glucose inosine raffinose sucrose
+3.839	0.011	 glucose raffinose ribose
+3.844	-0.01	 glucose Ethanolamine raffinose sucrose
+3.839	-0.011	 glucose raffinose ribose
+3.901	-0.012	 glucose arabinose Aspartic_acid mannose raffinose ribose stachyose
+3.901	-0.009	 glucose arabinose Aspartic_acid mannose raffinose ribose stachyose sucrose
+3.901	0.008	 glucose arabinose Aspartic_acid mannose raffinose ribose sucrose
+3.902	0.012	 glucose arabinose Aspartic_acid mannose raffinose ribose stachyose
+5.243	-0.003	 glucose arabinose maltose
+5.243	0.003	 glucose arabinose maltose
+3.656	-0.013	 glycerol arabinose galactose maltose ribose
+3.656	-0.006	 glycerol arabinose Ethanol galactose ribose stachyose
+3.656	0.006	 glycerol Ethanol galactose ribose stachyose
+3.791	-0.011	 glycerol arginine glutamine ornithine
+3.791	0	 glycerol arginine glutamine maltose ornithine
+3.791	0.01	 glycerol arginine glutamic acid glutamine ornithine
+3.791	-0.007	 glycerol alanine
+3.791	0.007	 glycerol alanine
+3.969	0	 hippuric_acid maltose raffinose
+4.015	-0.011	 Histidine asparagine
+4.015	0.01	 Histidine asparagine
+4.015	-0.002	 Histidine asparagine raffinose ribose
+4.015	0.002	 Histidine arabinose asparagine raffinose
+7.21	0.013	 indoxylsulfate tryptophan
+7.21	-0.013	 indoxylsulfate tryptophan
+7.21	0	 indoxylsulfate indole_3_propionic_acid tryptophan
+7.283	-0.013	 indoxylsulfate tryptophan
+7.283	0.013	 indoxylsulfate tryptophan
+7.283	0	 indoxylsulfate tryptophan
+3.687	-0.004	 Isoleucine raffinose ribose
+3.683	0.003	 Isoleucine raffinose sucrose
+1.333	0.006	 Lactic acid threonine
+1.333	-0.006	 Lactic acid threonine
+4.117	-0.006	 Lactic acid ribose
+4.117	0.006	 Lactic acid ribose
+3.741	-0.005	 mannose galactose glucose raffinose stachyose
+3.741	-0.015	 mannose galactose raffinose stachyose
+3.741	0.005	 mannose galactose glucose raffinose stachyose
+3.823	0.004	 mannose arabinose maltose ribose stachyose
+3.823	-0.004	 mannose arabinose maltose ribose stachyose
+3.856	-0.011	 mannose galactose maltose raffinose ribose stachyose
+3.856	-0.005	 mannose galactose hydroxyisovaleric inosine ribose stachyose
+3.856	0.005	 mannose galactose hydroxyisovaleric inosine ribose stachyose
+3.856	0.011	 mannose galactose maltose raffinose ribose stachyose sucrose
+3.91	-0.012	 mannose arabinose Aspartic_acid glucose maltose raffinose stachyose
+3.91	0.009	 mannose arabinose Aspartic_acid glucose maltose raffinose stachyose
+3.91	0.012	 mannose arabinose Aspartic_acid glucose maltose raffinose stachyose
+3.943	0	 mannose arabinose creatine ribose
+3.956	0	 mannose arabinose raffinose
+3.544	0.011	 myo_inositol glucose
+3.544	-0.006	 myo_inositol glucose ribose
+3.544	0.006	 myo_inositol glucose ribose
+3.544	-0.011	 myo_inositol glucose
+4.073	0	 myo_inositol cholic_acid CholineChloride raffinose stachyose
+2.012	-0.021	 Proline hydroxyisovaleric
+2.011	-0.01	 Proline hydroxyisovaleric
+2.012	0.01	 Proline hydroxyisovaleric
+2.012	0.021	 Proline hydroxyisovaleric
+3.423	0.001	 Proline glucose taurine
+3.423	-0.009	 Proline carnitine taurine
+3.423	0.01	 Proline carnitine taurine
+4.141	0.013	 Proline stachyose
+4.141	-0.013	 Proline ribose stachyose
+4.14	-0.002	 Proline ribose
+4.142	0.002	 Proline ribose stachyose
+3.275	0	 taurine betaine
+3.43	0	 taurine carnitine glucose maltose Proline
+1.34	0.005	 threonine Lactic acid
+1.339	-0.006	 threonine Lactic acid
+3.603	0.004	 threonine maltose rahmnose
+3.604	-0.005	 threonine rahmnose
+4.063	-0.002	 tryptophan cholic_acid CholineChloride raffinose stachyose sucrose
+7.204	0.012	 tryptophan indoxylsulfate
+7.204	-0.012	 tryptophan indoxylsulfate
+7.204	0	 tryptophan indoxylsulfate
+7.288	-0.012	 tryptophan indoxylsulfate
+7.288	0.013	 tryptophan indoxylsulfate
+7.288	0	 tryptophan indoxylsulfate
+7.548	-0.006	 tryptophan Uracil
+7.549	0.007	 tryptophan Uracil
+7.552	-0.006	 Uracil tryptophan
+7.552	0.007	 Uracil tryptophan
+0.998	-0.006	 valine cholic_acid
+0.996	0.006	 valine cholic_acid
+1.047	-0.006	 valine 2_methylbutyric_acid
+1.047	0.006	 valine 2_methylbutyric_acid
+3.62	-0.004	 valine gpc rahmnose
+3.62	0.004	 valine gpc rahmnose