Mercurial > repos > marie-tremblay-metatoul > 2dnmrannotation
diff nmr_annotation2d/test-data/duplicateJres.tabular @ 0:8035235e46c7 draft
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| author | marie-tremblay-metatoul |
|---|---|
| date | Mon, 23 Dec 2019 09:26:20 -0500 |
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| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/nmr_annotation2d/test-data/duplicateJres.tabular Mon Dec 23 09:26:20 2019 -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