view 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
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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