diff test-data/2DNMRAnnotation_annotationJRES.tabular @ 3:546c7ccd2ed4 draft default tip

"planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics commit 911f4beba3dcb25c1033e8239426f8f763683523"

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/2DNMRAnnotation_annotationJRES.tabular	Fri Feb 04 09:01:11 2022 +0000
@@ -0,0 +1,381 @@
+ppm1	ppm2	Metabolite	score
+1.3404	0.0051	L-Threonine	1
+1.3395	-0.006	L-Threonine	1
+1.3404	0.0051	L-Threonine	1
+3.6026	0.0039	L-Threonine	1
+3.6044	-0.0048	L-Threonine	1
+4.2598	-0.0105	L-Threonine	1
+4.2584	-0.02	L-Threonine	1
+4.2603	0.0099	L-Threonine	1
+4.2587	0.0005	L-Threonine	1
+4.2591	0.021	L-Threonine	1
+4.0661	0.0003	Creatinine	0.5
+2.452	0	Phloretic acid	0.5
+2.452	-0.013	Phloretic acid	0.5
+2.452	0.013	Phloretic acid	0.5
+2.818	-0.013	Phloretic acid	0.5
+2.818	0.013	Phloretic acid	0.5
+7.5517	-0.0063	Uracil	0.5
+7.5517	0.0066	Uracil	0.5
+3.568	0	Glycine	1
+3.275	0	taurine	0.33
+3.43	0	taurine	0.33
+0.9979	-0.006	L-valine	0.75
+0.9965	0.0062	L-valine	0.75
+1.0473	-0.0062	L-valine	0.75
+1.0473	0.006	L-valine	0.75
+2.2785	-0.0035	L-valine	0.75
+2.2799	0.0027	L-valine	0.75
+2.2799	0.0155	L-valine	0.75
+2.2813	-0.0157	L-valine	0.75
+2.2799	-0.008	L-valine	0.75
+2.2799	0.0078	L-valine	0.75
+3.6196	-0.0035	L-valine	0.75
+3.6196	0.0041	L-valine	0.75
+3.937	0	Creatine	0.5
+3.656	-0.013	Glycerol	0.67
+3.656	-0.006	Glycerol	0.67
+3.656	0.006	Glycerol	0.67
+3.791	-0.011	Glycerol	0.67
+3.791	0	Glycerol	0.67
+3.791	0.01	Glycerol	0.67
+3.791	-0.007	Glycerol	0.67
+3.791	-0.018	Glycerol	0.67
+3.791	0.007	Glycerol	0.67
+3.791	0.018	Glycerol	0.67
+1.4868	0.006	L-alanine	1
+1.4868	-0.006	L-alanine	1
+3.7908	-0.0062	L-alanine	1
+3.7906	-0.0182	L-alanine	1
+3.7908	0.006	L-alanine	1
+3.791	0.0184	L-alanine	1
+3.2556	-0.0143	D-Glucose	0.81
+3.2554	0.0002	D-Glucose	0.81
+3.4216	0.0159	D-Glucose	0.81
+3.4111	0.0157	D-Glucose	0.81
+3.4218	-0.016	D-Glucose	0.81
+3.4109	-0.0158	D-Glucose	0.81
+3.4215	-0.0002	D-Glucose	0.81
+3.4748	-0.0002	D-Glucose	0.81
+3.4751	-0.0111	D-Glucose	0.81
+3.4751	-0.0054	D-Glucose	0.81
+3.4751	0.0054	D-Glucose	0.81
+3.475	0.011	D-Glucose	0.81
+3.4751	0.0146	D-Glucose	0.81
+3.5015	-0.0153	D-Glucose	0.81
+3.5017	-0.0001	D-Glucose	0.81
+3.502	0.0153	D-Glucose	0.81
+3.5453	0.0112	D-Glucose	0.81
+3.5453	-0.0051	D-Glucose	0.81
+3.5452	0.0048	D-Glucose	0.81
+3.5453	-0.0115	D-Glucose	0.81
+3.7312	-0.015	D-Glucose	0.81
+3.7209	-0.0157	D-Glucose	0.81
+3.7315	0.0149	D-Glucose	0.81
+3.7209	0.0158	D-Glucose	0.81
+3.7315	0.0149	D-Glucose	0.81
+3.7315	-0.0057	D-Glucose	0.81
+3.7312	-0.015	D-Glucose	0.81
+3.7315	0.0053	D-Glucose	0.81
+3.8434	0.0093	D-Glucose	0.81
+3.839	0.0108	D-Glucose	0.81
+3.844	-0.0097	D-Glucose	0.81
+3.8393	-0.0111	D-Glucose	0.81
+3.901	-0.0088	D-Glucose	0.81
+3.901	0.0083	D-Glucose	0.81
+3.901	0.0083	D-Glucose	0.81
+3.9017	0.0121	D-Glucose	0.81
+3.9007	-0.0124	D-Glucose	0.81
+3.901	-0.0088	D-Glucose	0.81
+4.6554	0.0067	D-Glucose	0.81
+4.6553	-0.0065	D-Glucose	0.81
+5.2433	-0.0032	D-Glucose	0.81
+5.2433	0.0033	D-Glucose	0.81
+2.426	-0.018	carnitine	0.61
+2.426	0.007	carnitine	0.61
+2.426	0.018	carnitine	0.61
+2.446	0.013	carnitine	0.61
+2.446	-0.013	carnitine	0.61
+2.445	0.027	carnitine	0.61
+2.445	0	carnitine	0.61
+2.445	-0.027	carnitine	0.61
+2.445	0	carnitine	0.61
+2.446	-0.038	carnitine	0.61
+2.445	-0.027	carnitine	0.61
+2.445	0.027	carnitine	0.61
+2.446	0.038	carnitine	0.61
+2.446	-0.013	carnitine	0.61
+2.446	0.013	carnitine	0.61
+2.465	-0.007	carnitine	0.61
+2.465	0.007	carnitine	0.61
+2.465	0.019	carnitine	0.61
+2.465	0.019	carnitine	0.61
+2.465	-0.007	carnitine	0.61
+2.465	-0.019	carnitine	0.61
+2.465	0.007	carnitine	0.61
+3.234	0	carnitine	0.61
+3.422	0.015	carnitine	0.61
+3.422	-0.015	carnitine	0.61
+3.434	0	carnitine	0.61
+3.422	-0.009	carnitine	0.61
+3.438	-0.008	carnitine	0.61
+3.438	0.008	carnitine	0.61
+3.2556	-0.0143	D-Glucose	0.81
+3.2554	0.0002	D-Glucose	0.81
+3.4216	0.0159	D-Glucose	0.81
+3.4111	0.0157	D-Glucose	0.81
+3.4218	-0.016	D-Glucose	0.81
+3.4109	-0.0158	D-Glucose	0.81
+3.4215	-0.0002	D-Glucose	0.81
+3.4748	-0.0002	D-Glucose	0.81
+3.4751	-0.0111	D-Glucose	0.81
+3.4751	-0.0054	D-Glucose	0.81
+3.4751	0.0054	D-Glucose	0.81
+3.475	0.011	D-Glucose	0.81
+3.4751	0.0146	D-Glucose	0.81
+3.5015	-0.0153	D-Glucose	0.81
+3.5017	-0.0001	D-Glucose	0.81
+3.502	0.0153	D-Glucose	0.81
+3.5453	0.0112	D-Glucose	0.81
+3.5453	-0.0051	D-Glucose	0.81
+3.5452	0.0048	D-Glucose	0.81
+3.5453	-0.0115	D-Glucose	0.81
+3.7312	-0.015	D-Glucose	0.81
+3.7209	-0.0157	D-Glucose	0.81
+3.7315	0.0149	D-Glucose	0.81
+3.7209	0.0158	D-Glucose	0.81
+3.7315	0.0149	D-Glucose	0.81
+3.7315	-0.0057	D-Glucose	0.81
+3.7312	-0.015	D-Glucose	0.81
+3.7315	0.0053	D-Glucose	0.81
+3.8434	0.0093	D-Glucose	0.81
+3.839	0.0108	D-Glucose	0.81
+3.844	-0.0097	D-Glucose	0.81
+3.8393	-0.0111	D-Glucose	0.81
+3.901	-0.0088	D-Glucose	0.81
+3.901	0.0083	D-Glucose	0.81
+3.901	0.0083	D-Glucose	0.81
+3.9017	0.0121	D-Glucose	0.81
+3.9007	-0.0124	D-Glucose	0.81
+3.901	-0.0088	D-Glucose	0.81
+4.6554	0.0067	D-Glucose	0.81
+4.6553	-0.0065	D-Glucose	0.81
+5.2433	-0.0032	D-Glucose	0.81
+5.2433	0.0033	D-Glucose	0.81
+3.741	-0.005	D-Mannose	0.31
+3.741	-0.015	D-Mannose	0.31
+3.741	0.005	D-Mannose	0.31
+3.823	0.004	D-Mannose	0.31
+3.823	-0.004	D-Mannose	0.31
+3.856	-0.011	D-Mannose	0.31
+3.856	-0.005	D-Mannose	0.31
+3.856	0.005	D-Mannose	0.31
+3.856	0.011	D-Mannose	0.31
+3.91	-0.012	D-Mannose	0.31
+3.91	0.009	D-Mannose	0.31
+3.91	0.009	D-Mannose	0.31
+3.91	0.012	D-Mannose	0.31
+3.91	-0.012	D-Mannose	0.31
+3.943	0	D-Mannose	0.31
+3.956	0	D-Mannose	0.31
+0.9461	-0.0116	Isoleucine	0.38
+0.9475	0.0121	Isoleucine	0.38
+0.9488	0	Isoleucine	0.38
+1.0168	0.0067	Isoleucine	0.38
+1.0168	-0.0059	Isoleucine	0.38
+1.2688	0.0249	Isoleucine	0.38
+1.2689	-0.0241	Isoleucine	0.38
+1.2689	-0.011	Isoleucine	0.38
+1.2689	0.0114	Isoleucine	0.38
+3.6866	-0.004	Isoleucine	0.38
+3.6831	0.0034	Isoleucine	0.38
+0.8977	-0.0121	Butyric acid	0.92
+0.9022	0	Butyric acid	0.92
+0.9067	0.0126	Butyric acid	0.92
+1.5653	0.0066	Butyric acid	0.92
+1.5698	0.0189	Butyric acid	0.92
+1.5653	-0.0299	Butyric acid	0.92
+1.5653	-0.0059	Butyric acid	0.92
+1.5698	-0.0184	Butyric acid	0.92
+2.1652	0.0003	Butyric acid	0.92
+2.1697	0.0128	Butyric acid	0.92
+2.1697	-0.0119	Butyric acid	0.92
+1.7263	0.0253	Cadaverine	0.62
+1.7299	-0.0259	Cadaverine	0.62
+1.7287	-0.0002	Cadaverine	0.62
+1.7287	0.0131	Cadaverine	0.62
+1.7312	-0.0131	Cadaverine	0.62
+3.0216	0.0117	Cadaverine	0.62
+3.0216	-0.0123	Cadaverine	0.62
+3.0244	-0.0003	Cadaverine	0.62
+6.5188	0.0001	Fumaric acid	1
+2.1458	-0.0143	L-glutamine	0.58
+2.1457	-0.0223	L-glutamine	0.58
+2.1462	0.0223	L-glutamine	0.58
+2.1468	0.0145	L-glutamine	0.58
+2.4383	0.0139	L-glutamine	0.58
+2.4393	-0.0127	L-glutamine	0.58
+2.4387	0.0262	L-glutamine	0.58
+2.439	0.0008	L-glutamine	0.58
+2.4383	-0.0254	L-glutamine	0.58
+2.439	0.0008	L-glutamine	0.58
+2.4387	0.0262	L-glutamine	0.58
+2.4393	-0.0127	L-glutamine	0.58
+2.4383	0.0139	L-glutamine	0.58
+2.459	-0.0056	L-glutamine	0.58
+2.4587	0.0067	L-glutamine	0.58
+2.4587	0.0214	L-glutamine	0.58
+2.4597	-0.0199	L-glutamine	0.58
+2.459	-0.0056	L-glutamine	0.58
+2.4597	-0.0199	L-glutamine	0.58
+2.4587	0.0067	L-glutamine	0.58
+2.4787	0.0131	L-glutamine	0.58
+2.4797	-0.0258	L-glutamine	0.58
+2.4787	-0.0131	L-glutamine	0.58
+2.4794	0	L-glutamine	0.58
+2.4794	0.0262	L-glutamine	0.58
+3.7826	-0.0099	L-glutamine	0.58
+3.7826	0.0002	L-glutamine	0.58
+3.7825	0.0106	L-glutamine	0.58
+2.0117	-0.0211	L-Proline	0.41
+2.0113	-0.0096	L-Proline	0.41
+2.0113	-0.0001	L-Proline	0.41
+2.0117	0.0095	L-Proline	0.41
+2.0117	0.0211	L-Proline	0.41
+2.3564	-0.0036	L-Proline	0.41
+2.3564	-0.017	L-Proline	0.41
+2.3561	0.004	L-Proline	0.41
+2.3564	0.018	L-Proline	0.41
+3.3471	-0.0092	L-Proline	0.41
+3.3474	0.0102	L-Proline	0.41
+3.4233	0.0007	L-Proline	0.41
+3.423	-0.0094	L-Proline	0.41
+3.423	0.0101	L-Proline	0.41
+4.1413	0.0126	L-Proline	0.41
+4.1413	-0.0126	L-Proline	0.41
+4.1403	-0.0023	L-Proline	0.41
+4.142	0.0015	L-Proline	0.41
+4.0154	-0.0107	L-Histidine	0.43
+4.0154	0.0105	L-Histidine	0.43
+4.0154	-0.0019	L-Histidine	0.43
+4.015	0.0018	L-Histidine	0.43
+7.1559	-0.0001	L-Histidine	0.43
+8.0429	-0.0001	L-Histidine	0.43
+3.5	-0.002	D-Galactose	0.47
+3.498	0.015	D-Galactose	0.47
+3.658	-0.011	D-Galactose	0.47
+3.658	-0.005	D-Galactose	0.47
+3.658	0.005	D-Galactose	0.47
+3.658	0.011	D-Galactose	0.47
+3.723	-0.016	D-Galactose	0.47
+3.723	0.016	D-Galactose	0.47
+3.723	0.016	D-Galactose	0.47
+3.723	-0.004	D-Galactose	0.47
+3.723	-0.016	D-Galactose	0.47
+3.723	0.004	D-Galactose	0.47
+3.736	0	D-Galactose	0.47
+3.76	-0.002	D-Galactose	0.47
+3.762	0.008	D-Galactose	0.47
+3.763	-0.009	D-Galactose	0.47
+3.812	-0.012	D-Galactose	0.47
+3.812	0.005	D-Galactose	0.47
+3.812	-0.006	D-Galactose	0.47
+3.812	0.012	D-Galactose	0.47
+3.863	-0.012	D-Galactose	0.47
+3.863	-0.006	D-Galactose	0.47
+3.863	0.006	D-Galactose	0.47
+3.863	0.012	D-Galactose	0.47
+4.595	-0.007	D-Galactose	0.47
+4.595	0.007	D-Galactose	0.47
+5.274	-0.004	D-Galactose	0.47
+5.274	0.004	D-Galactose	0.47
+2.8806	-0.0081	L-asparagine	1
+2.8806	0.0202	L-asparagine	1
+2.8806	0.0079	L-asparagine	1
+2.8805	-0.0205	L-asparagine	1
+2.9607	0.0105	L-asparagine	1
+2.9607	-0.018	L-asparagine	1
+2.9607	-0.011	L-asparagine	1
+2.9608	0.0175	L-asparagine	1
+4.0139	-0.0098	L-asparagine	1
+4.0139	0.0097	L-asparagine	1
+4.0139	-0.0025	L-asparagine	1
+4.0139	0.0024	L-asparagine	1
+4.0631	-0.002	L-Tryptophan	0.52
+7.204	0.0122	L-Tryptophan	0.52
+7.2039	-0.0125	L-Tryptophan	0.52
+7.204	-0.0002	L-Tryptophan	0.52
+7.2882	-0.0125	L-Tryptophan	0.52
+7.2885	0.0127	L-Tryptophan	0.52
+7.2884	-0.0002	L-Tryptophan	0.52
+7.3338	0	L-Tryptophan	0.52
+7.548	-0.0065	L-Tryptophan	0.52
+7.5489	0.0066	L-Tryptophan	0.52
+7.7378	-0.0064	L-Tryptophan	0.52
+7.7378	0.0064	L-Tryptophan	0.52
+3.544	0.011	Myo-Inositol	0.38
+3.544	-0.006	Myo-Inositol	0.38
+3.544	0.006	Myo-Inositol	0.38
+3.544	-0.011	Myo-Inositol	0.38
+4.073	0	Myo-Inositol	0.38
+2.694	0.0072	L-Aspartic acid	1
+2.694	0.0219	L-Aspartic acid	1
+2.694	-0.0075	L-Aspartic acid	1
+2.817	-0.0114	L-Aspartic acid	1
+2.817	0.0112	L-Aspartic acid	1
+2.817	0.0177	L-Aspartic acid	1
+2.817	-0.0178	L-Aspartic acid	1
+3.906	-0.0101	L-Aspartic acid	1
+3.906	0.0103	L-Aspartic acid	1
+3.906	-0.0039	L-Aspartic acid	1
+3.906	0.0039	L-Aspartic acid	1
+3.906	0.0103	L-Aspartic acid	1
+3.906	-0.0101	L-Aspartic acid	1
+2.7286	-0.0002	Dimethylamine	1
+3.969	0	Hippuric acid	1
+7.555	0.013	Hippuric acid	1
+7.555	0	Hippuric acid	1
+7.555	-0.013	Hippuric acid	1
+7.642	0	Hippuric acid	1
+7.642	-0.013	Hippuric acid	1
+7.642	0.012	Hippuric acid	1
+7.836	-0.007	Hippuric acid	1
+7.836	0.007	Hippuric acid	1
+7.21	0.013	indoxyl sulfate	0.55
+7.21	-0.013	indoxyl sulfate	0.55
+7.21	0	indoxyl sulfate	0.55
+7.283	-0.013	indoxyl sulfate	0.55
+7.283	0.013	indoxyl sulfate	0.55
+7.283	0	indoxyl sulfate	0.55
+3.2091	-0.0007	Choline chloride	0.71
+3.5291	0.0082	Choline chloride	0.71
+3.5291	-0.008	Choline chloride	0.71
+4.0693	0.0002	Choline chloride	0.71
+4.0693	0.0088	Choline chloride	0.71
+3.2729	0.0002	glycine betaine	1
+3.908	0.0001	glycine betaine	1
+3.7408	0.0005	N,N-Dimethylglycine	0.33
+3.517	0.002	L-arabinopyranose	0.35
+3.655	-0.013	L-arabinopyranose	0.35
+3.655	0.013	L-arabinopyranose	0.35
+3.671	-0.005	L-arabinopyranose	0.35
+3.824	-0.011	L-arabinopyranose	0.35
+3.824	0.005	L-arabinopyranose	0.35
+3.824	-0.005	L-arabinopyranose	0.35
+3.824	0.011	L-arabinopyranose	0.35
+3.905	-0.012	L-arabinopyranose	0.35
+3.905	-0.009	L-arabinopyranose	0.35
+3.905	0.009	L-arabinopyranose	0.35
+3.905	0.009	L-arabinopyranose	0.35
+3.905	-0.012	L-arabinopyranose	0.35
+3.905	-0.009	L-arabinopyranose	0.35
+4.013	0.004	L-arabinopyranose	0.35
+5.248	-0.002	L-arabinopyranose	0.35
+5.248	0.003	L-arabinopyranose	0.35
+1.3329	0.0057	L-Lactic acid (sodium salt)	1
+1.3328	-0.0058	L-Lactic acid (sodium salt)	1
+1.3329	0.0057	L-Lactic acid (sodium salt)	1
+4.1172	-0.0171	L-Lactic acid (sodium salt)	1
+4.1176	0.017	L-Lactic acid (sodium salt)	1
+4.117	-0.006	L-Lactic acid (sodium salt)	1
+4.1173	0.0058	L-Lactic acid (sodium salt)	1