Mercurial > repos > marie-tremblay-metatoul > 2dnmrannotation
diff test-data/2DNMRAnnotation_duplicateJRES.tabular @ 3:546c7ccd2ed4 draft default tip
"planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics commit 911f4beba3dcb25c1033e8239426f8f763683523"
| author | workflow4metabolomics |
|---|---|
| date | Fri, 04 Feb 2022 09:01:11 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/2DNMRAnnotation_duplicateJRES.tabular Fri Feb 04 09:01:11 2022 +0000 @@ -0,0 +1,216 @@ +ppm1 ppm2 commonMetabolitesList +1.3404 0.0051 L-Threonine L-Lactic acid (sodium salt) +1.3395 -0.006 L-Threonine L-Lactic acid (sodium salt) +3.6026 0.0039 L-Threonine maltose L-rhamnose +3.6044 -0.0048 L-Threonine L-rhamnose +4.0661 0.0003 Creatinine Sucrose Cholic acid Raffinose Stachyose L-Tryptophan Myo-Inositol Choline chloride +2.452 0 Phloretic acid carnitine +2.452 -0.013 Phloretic acid carnitine +2.452 0.013 Phloretic acid carnitine +2.818 -0.013 Phloretic acid L-Aspartic acid +2.818 0.013 Phloretic acid L-Aspartic acid +7.5517 -0.0063 Uracil L-Tryptophan +7.5517 0.0066 Uracil L-Tryptophan +3.275 0 taurine glycine betaine +3.43 0 taurine maltose D-Glucose carnitine L-Proline +0.9979 -0.006 L-valine Cholic acid +0.9965 0.0062 L-valine Cholic acid +1.0473 -0.0062 L-valine DL-2-methylbutyric acid +1.0473 0.006 L-valine DL-2-methylbutyric acid +3.6196 -0.0035 L-valine L-rhamnose Glycerophosphocholine +3.6196 0.0041 L-valine L-rhamnose Glycerophosphocholine +3.937 0 Creatine D-Mannose D-(-)-Ribose +3.656 -0.013 Glycerol maltose D-Galactose D-(-)-Ribose L-arabinopyranose +3.656 -0.006 Glycerol ethanol Stachyose D-Galactose D-(-)-Ribose L-arabinopyranose +3.656 0.006 Glycerol ethanol Stachyose D-Galactose D-(-)-Ribose +3.791 -0.011 Glycerol L-glutamine L-ornithine L-Arginine +3.791 0 Glycerol maltose L-glutamine L-ornithine L-Arginine Guanidineacetic acid +3.791 0.01 Glycerol L-glutamine Glutamic acid L-ornithine L-Arginine +3.791 -0.007 Glycerol L-alanine +3.791 -0.018 Glycerol maltose L-alanine Raffinose Stachyose +3.791 0.007 Glycerol L-alanine +3.791 0.018 Glycerol L-alanine Raffinose Stachyose +3.7908 -0.0062 L-alanine Glycerol +3.7906 -0.0182 L-alanine Glycerol Raffinose +3.7908 0.006 L-alanine Glycerol Raffinose Stachyose +3.791 0.0184 L-alanine Glycerol +3.2554 0.0002 D-Glucose L-Arginine +3.4216 0.0159 D-Glucose carnitine +3.4218 -0.016 D-Glucose carnitine +3.4215 -0.0002 D-Glucose taurine L-Proline +3.4748 -0.0002 D-Glucose Sucrose +3.4751 0.0146 D-Glucose Sucrose +3.5015 -0.0153 D-Glucose D-Galactose +3.5017 -0.0001 D-Glucose Cholic acid D-Galactose +3.502 0.0153 D-Glucose D-Galactose +3.5453 0.0112 D-Glucose Myo-Inositol +3.5453 -0.0051 D-Glucose Myo-Inositol +3.5452 0.0048 D-Glucose Myo-Inositol D-(-)-Ribose +3.5453 -0.0115 D-Glucose Myo-Inositol +3.7312 -0.015 D-Glucose D-Mannose Stachyose D-Galactose L-ascorbic acid +3.7209 -0.0157 D-Glucose D-Galactose +3.7315 0.0149 D-Glucose D-Mannose Stachyose D-Galactose L-ascorbic acid +3.7209 0.0158 D-Glucose D-Galactose +3.7315 -0.0057 D-Glucose D-Mannose Stachyose D-Galactose L-ascorbic acid +3.7315 0.0053 D-Glucose D-Mannose Stachyose D-Galactose L-ascorbic acid +3.8434 0.0093 D-Glucose Sucrose Raffinose +3.839 0.0108 D-Glucose Raffinose +3.844 -0.0097 D-Glucose Sucrose Raffinose ethanolamine +3.8393 -0.0111 D-Glucose Raffinose D-(-)-Ribose +3.901 -0.0088 D-Glucose Sucrose D-Mannose D-(-)-Ribose L-Aspartic acid L-arabinopyranose +3.901 0.0083 D-Glucose Sucrose D-Mannose D-(-)-Ribose L-Aspartic acid L-arabinopyranose +3.9017 0.0121 D-Glucose D-Mannose Raffinose Stachyose D-Fructose D-(-)-Ribose L-Aspartic acid L-arabinopyranose +3.9007 -0.0124 D-Glucose D-Mannose Raffinose Stachyose D-Fructose D-(-)-Ribose L-arabinopyranose +5.2433 -0.0032 D-Glucose maltose L-arabinopyranose +5.2433 0.0033 D-Glucose maltose L-arabinopyranose +2.426 -0.018 carnitine Isocitric acid +2.426 0.007 carnitine Isocitric acid +2.426 0.018 carnitine Isocitric acid +2.446 0.013 carnitine Phloretic acid L-glutamine +2.446 -0.013 carnitine Phloretic acid L-glutamine +2.445 0.027 carnitine L-glutamine +2.445 0 carnitine Phloretic acid L-glutamine +2.445 -0.027 carnitine L-glutamine +2.465 -0.007 carnitine L-glutamine +2.465 0.007 carnitine L-glutamine +2.465 -0.019 carnitine L-glutamine +3.234 0 carnitine Glycerophosphocholine +3.422 0.015 carnitine D-Glucose +3.422 -0.015 carnitine D-Glucose +3.434 0 carnitine maltose taurine L-rhamnose +3.422 -0.009 carnitine taurine L-Proline +3.741 -0.005 D-Mannose D-Glucose L-leucine Raffinose Stachyose D-Galactose L-ascorbic acid +3.741 -0.015 D-Mannose D-Glucose Raffinose Stachyose D-Galactose L-ascorbic acid +3.741 0.005 D-Mannose D-Glucose L-leucine Raffinose Stachyose D-Galactose L-ascorbic acid +3.823 0.004 D-Mannose maltose Stachyose D-(-)-Ribose L-arabinopyranose +3.823 -0.004 D-Mannose maltose Stachyose D-(-)-Ribose L-arabinopyranose +3.856 -0.011 D-Mannose maltose Raffinose Stachyose D-Galactose D-(-)-Ribose +3.856 -0.005 D-Mannose Inosine Stachyose D-Galactose D-(-)-Ribose 2-Hydroxy-3-methylbutyric acid +3.856 0.005 D-Mannose Inosine Stachyose D-Galactose D-(-)-Ribose 2-Hydroxy-3-methylbutyric acid +3.856 0.011 D-Mannose maltose Sucrose Raffinose Stachyose D-Galactose D-(-)-Ribose +3.91 -0.012 D-Mannose maltose D-Glucose Raffinose Stachyose D-Fructose L-Aspartic acid L-arabinopyranose +3.91 0.009 D-Mannose maltose D-Glucose Raffinose Stachyose L-Aspartic acid L-arabinopyranose +3.91 0.012 D-Mannose maltose D-Glucose Raffinose Stachyose D-Fructose L-Aspartic acid L-arabinopyranose +3.943 0 D-Mannose Creatine L-Tyrosine D-(-)-Ribose L-arabinopyranose +3.956 0 D-Mannose Raffinose L-Tyrosine L-arabinopyranose +3.6866 -0.004 Isoleucine Raffinose D-Fructose D-(-)-Ribose +3.6831 0.0034 Isoleucine Raffinose D-Fructose +0.8977 -0.0121 Butyric acid Valeric acid 2-hydroxybutyric acid 3-Methyl-2-oxovaleric acid +0.9022 0 Butyric acid Valeric acid 2-hydroxybutyric acid 3-Methyl-2-oxovaleric acid +0.9067 0.0126 Butyric acid 2-hydroxybutyric acid 3-Methyl-2-oxovaleric acid +2.1697 0.0128 Butyric acid Octanoic acid +2.1697 -0.0119 Butyric acid Octanoic acid +1.7263 0.0253 Cadaverine L-leucine +1.7299 -0.0259 Cadaverine L-lysine +1.7287 -0.0002 Cadaverine L-lysine L-leucine +1.7287 0.0131 Cadaverine L-lysine L-leucine +1.7312 -0.0131 Cadaverine L-lysine +3.0216 0.0117 Cadaverine 4-aminobutyric acid 5-aminopentanoic acid +3.0216 -0.0123 Cadaverine 4-aminobutyric acid 5-aminopentanoic acid +3.0244 -0.0003 Cadaverine L-lysine 4-aminobutyric acid 5-aminopentanoic acid +2.4383 0.0139 L-glutamine carnitine +2.4393 -0.0127 L-glutamine carnitine +2.4387 0.0262 L-glutamine carnitine +2.439 0.0008 L-glutamine carnitine +2.4383 -0.0254 L-glutamine carnitine +2.459 -0.0056 L-glutamine carnitine +2.4587 0.0067 L-glutamine carnitine +2.4597 -0.0199 L-glutamine carnitine +2.4787 0.0131 L-glutamine 3-(3-hydroxyphenyl)propanoic acid +2.4787 -0.0131 L-glutamine 3-(3-hydroxyphenyl)propanoic acid +2.4794 0 L-glutamine 3-(3-hydroxyphenyl)propanoic acid +3.7826 -0.0099 L-glutamine Glycerol L-Arginine +3.7826 0.0002 L-glutamine maltose Sucrose Glycerol Raffinose L-Arginine +3.7825 0.0106 L-glutamine Glycerol Glutamic acid L-Arginine +2.0117 -0.0211 L-Proline 2-Hydroxy-3-methylbutyric acid +2.0113 -0.0096 L-Proline 2-Hydroxy-3-methylbutyric acid +2.0117 0.0095 L-Proline 2-Hydroxy-3-methylbutyric acid +2.0117 0.0211 L-Proline 2-Hydroxy-3-methylbutyric acid +3.4233 0.0007 L-Proline taurine D-Glucose +3.423 -0.0094 L-Proline taurine carnitine +3.423 0.0101 L-Proline taurine carnitine +4.1413 0.0126 L-Proline Stachyose +4.1413 -0.0126 L-Proline Stachyose D-(-)-Ribose +4.1403 -0.0023 L-Proline D-(-)-Ribose +4.142 0.0015 L-Proline Stachyose D-(-)-Ribose +4.0154 -0.0107 L-Histidine L-asparagine +4.0154 0.0105 L-Histidine L-asparagine +4.0154 -0.0019 L-Histidine Raffinose D-Fructose L-asparagine +4.015 0.0018 L-Histidine Raffinose D-Fructose L-asparagine +3.5 -0.002 D-Galactose D-Glucose Cholic acid +3.498 0.015 D-Galactose D-Glucose +3.658 -0.011 D-Galactose Glycerol L-arabinopyranose +3.658 -0.005 D-Galactose ethanol Glycerol Stachyose D-(-)-Ribose +3.658 0.005 D-Galactose ethanol Glycerol Stachyose D-(-)-Ribose +3.658 0.011 D-Galactose L-arabinopyranose +3.723 -0.016 D-Galactose D-Glucose L-ascorbic acid +3.723 0.016 D-Galactose D-Glucose L-ascorbic acid +3.723 -0.004 D-Galactose D-Glucose L-ascorbic acid +3.723 0.004 D-Galactose D-Glucose L-ascorbic acid +3.736 0 D-Galactose L-leucine N,N-Dimethylglycine 3-Methyl-L-Histidine +3.76 -0.002 D-Galactose L-lysine Phenylacetylglycine +3.762 0.008 D-Galactose maltose Raffinose D-(-)-Ribose +3.763 -0.009 D-Galactose L-lysine Raffinose D-(-)-Ribose +3.812 -0.012 D-Galactose maltose L-rhamnose D-Fructose D-(-)-Ribose +3.812 0.005 D-Galactose maltose Sucrose L-rhamnose +3.812 -0.006 D-Galactose maltose Sucrose L-rhamnose D-(-)-Ribose +3.812 0.012 D-Galactose maltose L-rhamnose D-Fructose D-(-)-Ribose +3.863 -0.012 D-Galactose maltose D-Mannose Stachyose L-rhamnose L-methionine +3.863 -0.006 D-Galactose maltose L-Serine D-Mannose Stachyose +3.863 0.006 D-Galactose maltose L-Serine D-Mannose Stachyose D-(-)-Ribose +3.863 0.012 D-Galactose maltose D-Mannose Stachyose L-rhamnose L-methionine +4.0139 -0.0098 L-asparagine L-Histidine +4.0139 0.0097 L-asparagine L-Histidine +4.0139 -0.0025 L-asparagine L-Histidine D-(-)-Ribose +4.0139 0.0024 L-asparagine L-Histidine L-arabinopyranose +4.0631 -0.002 L-Tryptophan Sucrose Cholic acid Raffinose Stachyose Myo-Inositol +7.204 0.0122 L-Tryptophan indoxyl sulfate +7.2039 -0.0125 L-Tryptophan indoxyl sulfate +7.204 -0.0002 L-Tryptophan indoxyl sulfate N(tele)-methyl-L-histidine +7.2882 -0.0125 L-Tryptophan indoxyl sulfate +7.2885 0.0127 L-Tryptophan indoxyl sulfate +7.2884 -0.0002 L-Tryptophan indoxyl sulfate +7.548 -0.0065 L-Tryptophan Uracil +7.5489 0.0066 L-Tryptophan Uracil +3.544 0.011 Myo-Inositol D-Glucose +3.544 -0.006 Myo-Inositol D-Glucose D-(-)-Ribose +3.544 0.006 Myo-Inositol D-Glucose D-(-)-Ribose +3.544 -0.011 Myo-Inositol D-Glucose +4.073 0 Myo-Inositol Creatinine Cholic acid Raffinose Stachyose L-Tryptophan Choline chloride +2.817 -0.0114 L-Aspartic acid Phloretic acid +2.817 0.0112 L-Aspartic acid Phloretic acid +3.906 -0.0101 L-Aspartic acid D-Glucose D-Mannose Raffinose Stachyose D-Fructose L-arabinopyranose +3.906 0.0103 L-Aspartic acid D-Glucose D-Mannose Raffinose Stachyose D-Fructose L-arabinopyranose +3.906 -0.0039 L-Aspartic acid Stachyose D-Fructose +3.906 0.0039 L-Aspartic acid Stachyose D-Fructose +3.969 0 Hippuric acid maltose Raffinose +7.21 0.013 indoxyl sulfate L-Tryptophan +7.21 -0.013 indoxyl sulfate L-Tryptophan +7.21 0 indoxyl sulfate L-Tryptophan Indole-3-propionic acid N(tele)-methyl-L-histidine +7.283 -0.013 indoxyl sulfate hydrozimtsaeure L-Tryptophan +7.283 0.013 indoxyl sulfate hydrozimtsaeure L-Tryptophan +7.283 0 indoxyl sulfate L-Tryptophan +3.5291 0.0082 Choline chloride D-(-)-Ribose +3.5291 -0.008 Choline chloride D-(-)-Ribose +4.0693 0.0002 Choline chloride Creatinine Cholic acid Raffinose Stachyose L-Tryptophan Myo-Inositol +4.0693 0.0088 Choline chloride L-Tryptophan +3.2729 0.0002 glycine betaine taurine +3.908 0.0001 glycine betaine Cholic acid Raffinose Stachyose +3.7408 0.0005 N,N-Dimethylglycine L-leucine D-Galactose 3-Methyl-L-Histidine +3.655 -0.013 L-arabinopyranose maltose Glycerol D-Galactose D-(-)-Ribose Phenylacetyl-L-glutamine +3.655 0.013 L-arabinopyranose Glycerol D-Galactose D-(-)-Ribose Phenylacetyl-L-glutamine +3.671 -0.005 L-arabinopyranose D-Mannose D-(-)-Ribose +3.824 -0.011 L-arabinopyranose Stachyose D-(-)-Ribose +3.824 0.005 L-arabinopyranose D-Mannose Stachyose D-(-)-Ribose +3.824 -0.005 L-arabinopyranose D-Mannose Stachyose D-(-)-Ribose +3.824 0.011 L-arabinopyranose Stachyose ethanolamine D-(-)-Ribose +3.905 -0.012 L-arabinopyranose D-Glucose D-Mannose Raffinose Stachyose D-Fructose D-(-)-Ribose L-Aspartic acid +3.905 -0.009 L-arabinopyranose Sucrose D-Glucose D-Mannose Raffinose Stachyose D-(-)-Ribose L-Aspartic acid +3.905 0.009 L-arabinopyranose Sucrose D-Glucose D-Mannose Raffinose Stachyose D-(-)-Ribose L-Aspartic acid +4.013 0.004 L-arabinopyranose L-asparagine D-(-)-Ribose +5.248 -0.002 L-arabinopyranose maltose D-Glucose +5.248 0.003 L-arabinopyranose maltose D-Glucose +1.3329 0.0057 L-Lactic acid (sodium salt) L-Threonine +1.3328 -0.0058 L-Lactic acid (sodium salt) L-Threonine +4.117 -0.006 L-Lactic acid (sodium salt) D-(-)-Ribose +4.1173 0.0058 L-Lactic acid (sodium salt) D-(-)-Ribose