diff test-data/2DNMRAnnotation_annotationHMBC.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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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/2DNMRAnnotation_annotationHMBC.tabular	Fri Feb 04 09:01:11 2022 +0000
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+ppm1	ppm2	Metabolite	score
+0.9975	31.8443	L-valine	0.57
+0.9975	20.612	L-valine	0.57
+1.0462	63.1097	L-valine	0.57
+1.0454	31.8443	L-valine	0.57
+1.0454	19.454	L-valine	0.57
+3.619	177.1029	L-valine	0.57
+3.619	19.5355	L-valine	0.57
+3.619	31.7987	L-valine	0.57
+3.658	74.853	Glycerol	0.33
+1.4865	53.2396	L-alanine	0.75
+1.4864	178.8022	L-alanine	0.75
+3.7912	19.0064	L-alanine	0.75
+3.41	63.2018	D-Glucose	0.36
+3.4086	78.5367	D-Glucose	0.36
+3.4973	76.8375	D-Glucose	0.36
+3.5453	75.5793	D-Glucose	0.36
+3.7256	72.2932	D-Glucose	0.36
+3.7214	73.9362	D-Glucose	0.36
+3.7446	78.4272	D-Glucose	0.36
+3.8341	71.9646	D-Glucose	0.36
+5.2443	75.3522	D-Glucose	0.36
+2.437	72.979	carnitine	0.64
+2.437	66.884	carnitine	0.64
+3.234	73.033	carnitine	0.64
+3.434	56.947	carnitine	0.64
+3.434	66.868	carnitine	0.64
+4.571	45.799	carnitine	0.64
+4.572	72.95	carnitine	0.64
+3.41	63.2018	D-Glucose	0.36
+3.4086	78.5367	D-Glucose	0.36
+3.4973	76.8375	D-Glucose	0.36
+3.5453	75.5793	D-Glucose	0.36
+3.7256	72.2932	D-Glucose	0.36
+3.7214	73.9362	D-Glucose	0.36
+3.7446	78.4272	D-Glucose	0.36
+3.8341	71.9646	D-Glucose	0.36
+5.2443	75.3522	D-Glucose	0.36
+0.9443	39.0608	Isoleucine	0.41
+0.9431	27.3862	Isoleucine	0.41
+1.0131	62.3008	Isoleucine	0.41
+1.0124	38.7334	Isoleucine	0.41
+1.0128	27.2771	Isoleucine	0.41
+3.6796	17.4149	Isoleucine	0.41
+3.6796	27.2431	Isoleucine	0.41
+3.6796	38.7956	Isoleucine	0.41
+3.6795	177.2002	Isoleucine	0.41
+0.9069	42.6604	Butyric acid	0.38
+2.1721	16.3309	Butyric acid	0.38
+2.1721	22.6634	Butyric acid	0.38
+1.7317	41.9356	Cadaverine	0.67
+1.7224	25.1451	Cadaverine	0.67
+3.0227	25.6132	Cadaverine	0.67
+3.0227	29.096	Cadaverine	0.67
+6.5238	177.4902	Fumaric acid	1
+1.3375	68.918	L-Threonine	0.71
+1.3375	63.3411	L-Threonine	0.71
+3.5999	22.2276	L-Threonine	0.71
+3.601	175.8079	L-Threonine	0.71
+3.6011	68.7524	L-Threonine	0.71
+2.0121	64.0847	L-Proline	0.52
+2.0118	31.7788	L-Proline	0.52
+2.0774	48.8731	L-Proline	0.52
+2.0786	26.5822	L-Proline	0.52
+2.0764	177.7637	L-Proline	0.52
+3.3482	31.6679	L-Proline	0.52
+3.3489	26.2332	L-Proline	0.52
+3.4227	26.4422	L-Proline	0.52
+3.4234	31.877	L-Proline	0.52
+4.1421	177.7407	L-Proline	0.52
+4.142	31.6162	L-Proline	0.52
+3.208	120.0895	L-Histidine	0.41
+3.2958	119.9833	L-Histidine	0.41
+3.2934	133.7111	L-Histidine	0.41
+4.0133	30.2323	L-Histidine	0.41
+4.0208	133.0698	L-Histidine	0.41
+4.0162	176.6782	L-Histidine	0.41
+7.1541	138.3494	L-Histidine	0.41
+3.967	173.358	Hippuric acid	0.7
+3.967	179.778	Hippuric acid	0.7
+7.556	136.202	Hippuric acid	0.7
+7.643	130.002	Hippuric acid	0.7
+7.836	129.968	Hippuric acid	0.7
+7.834	173.399	Hippuric acid	0.7
+7.836	135.05	Hippuric acid	0.7
+2.8801	54.0553	L-asparagine	0.78
+2.8795	177.2568	L-asparagine	0.78
+2.9588	53.9465	L-asparagine	0.78
+2.9596	176.1964	L-asparagine	0.78
+2.9604	177.2568	L-asparagine	0.78
+4.0136	37.3441	L-asparagine	0.78
+4.0138	176.324	L-asparagine	0.78
+3.3185	177.2984	L-Tryptophan	0.56
+3.4878	110.3328	L-Tryptophan	0.56
+3.4867	177.422	L-Tryptophan	0.56
+4.0724	29.0374	L-Tryptophan	0.56
+4.0632	177.422	L-Tryptophan	0.56
+4.0621	110.3328	L-Tryptophan	0.56
+7.2025	114.7667	L-Tryptophan	0.56
+7.2048	129.3079	L-Tryptophan	0.56
+7.2912	121.154	L-Tryptophan	0.56
+7.2897	139.0247	L-Tryptophan	0.56
+7.3342	29.163	L-Tryptophan	0.56
+7.3341	110.2141	L-Tryptophan	0.56
+7.3302	129.3759	L-Tryptophan	0.56
+7.3333	139.1606	L-Tryptophan	0.56
+7.5498	122.0373	L-Tryptophan	0.56
+7.5498	129.3759	L-Tryptophan	0.56
+7.7403	124.7553	L-Tryptophan	0.56
+7.7403	110.2141	L-Tryptophan	0.56
+7.7395	129.3079	L-Tryptophan	0.56
+7.7395	139.1606	L-Tryptophan	0.56
+2.693	54.928	L-Aspartic acid	0.67
+2.817	177.087	L-Aspartic acid	0.67
+2.817	180.405	L-Aspartic acid	0.67
+3.905	177.135	L-Aspartic acid	0.67
+3.906	39.415	L-Aspartic acid	0.67
+3.905	180.436	L-Aspartic acid	0.67
+3.2093	70.2754	Choline chloride	0.5
+4.0684	70.1334	Choline chloride	0.5
+3.2714	69.0499	glycine betaine	0.67
+3.9074	172.0445	glycine betaine	0.67
+1.3325	185.3304	L-Lactic acid (sodium salt)	0.5
+1.3321	71.365	L-Lactic acid (sodium salt)	0.5
+2.147	56.9062	L-glutamine	1
+2.1472	176.985	L-glutamine	1
+2.1472	180.549	L-glutamine	1
+2.147	33.5561	L-glutamine	1
+2.4585	180.549	L-glutamine	1
+2.4595	29.2263	L-glutamine	1
+2.4612	56.7516	L-glutamine	1
+3.7841	29.0914	L-glutamine	1
+3.7836	33.6316	L-glutamine	1
+3.7825	177.069	L-glutamine	1