annotate test-data/2DNMRAnnotation_annotationHSQC.tabular @ 3:546c7ccd2ed4 draft default tip

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

ppm1	ppm2	Metabolite	score
0.9996	19.4973	L-valine	0.75
1.0493	20.7695	L-valine	0.75
2.2812	31.8928	L-valine	0.75
1.487	19.022	L-alanine	1
3.7914	53.3428	L-alanine	1
3.425	72.3072	D-Glucose	0.67
3.4602	78.6475	D-Glucose	0.67
3.5494	74.1688	D-Glucose	0.67
3.7454	63.5139	D-Glucose	0.67
3.8409	74.2228	D-Glucose	0.67
3.8472	63.4002	D-Glucose	0.67
4.6599	98.7368	D-Glucose	0.67
5.2521	94.768	D-Glucose	0.67
2.0091	26.5429	L-Proline	1
2.062	31.789	L-Proline	1
2.3567	31.8174	L-Proline	1
3.3461	48.8306	L-Proline	1
3.4218	48.8668	L-Proline	1
4.1397	63.9465	L-Proline	1
2.444	45.792	carnitine	1
3.232	56.932	carnitine	1
3.44	72.954	carnitine	1
4.571	66.903	carnitine	1
3.425	72.3072	D-Glucose	0.67
3.4602	78.6475	D-Glucose	0.67
3.5494	74.1688	D-Glucose	0.67
3.7454	63.5139	D-Glucose	0.67
3.8409	74.2228	D-Glucose	0.67
3.8472	63.4002	D-Glucose	0.67
4.6599	98.7368	D-Glucose	0.67
5.2521	94.768	D-Glucose	0.67
0.9442	14.0011	Isoleucine	1
1.0172	17.5257	Isoleucine	1
1.2698	27.2621	Isoleucine	1
1.4789	27.34	Isoleucine	1
1.9872	38.7092	Isoleucine	1
3.6801	62.4334	Isoleucine	1
2.1645	42.3691	Butyric acid	0.33
3.024	41.9605	Cadaverine	0.33
6.5261	138.1571	Fumaric acid	1
2.1475	29.0091	L-glutamine	1
2.4598	33.6379	L-glutamine	1
3.7832	56.8999	L-glutamine	1
1.3449	22.198	L-Threonine	0.67
3.6109	63.2758	L-Threonine	0.67
3.2093	30.1637	L-Histidine	1
3.29	30.1939	L-Histidine	1
4.0137	57.2686	L-Histidine	1
7.1554	119.9689	L-Histidine	1
8.0399	138.3896	L-Histidine	1
3.502	74.756	D-Galactose	0.83
3.661	75.593	D-Galactose	0.83
3.717	78.019	D-Galactose	0.83
3.815	71.175	D-Galactose	0.83
3.866	71.993	D-Galactose	0.83
3.942	71.619	D-Galactose	0.83
4	72.162	D-Galactose	0.83
4.096	73.292	D-Galactose	0.83
4.598	99.277	D-Galactose	0.83
5.277	95.132	D-Galactose	0.83
3.967	46.611	Hippuric acid	1
7.556	131.578	Hippuric acid	1
7.643	135.065	Hippuric acid	1
7.837	130.019	Hippuric acid	1
2.8832	37.3717	L-asparagine	1
2.964	37.3818	L-asparagine	1
4.0158	54.0397	L-asparagine	1
3.3207	29.2479	L-Tryptophan	1
3.4922	29.268	L-Tryptophan	1
4.0659	57.8237	L-Tryptophan	1
7.2088	122.2507	L-Tryptophan	1
7.2919	124.9626	L-Tryptophan	1
7.3372	127.8914	L-Tryptophan	1
7.554	114.8383	L-Tryptophan	1
7.7426	121.2383	L-Tryptophan	1
2.694	39.367	L-Aspartic acid	1
2.816	39.387	L-Aspartic acid	1
3.905	54.962	L-Aspartic acid	1
3.208	56.7037	Choline chloride	0.67
4.0716	58.2271	Choline chloride	0.67
3.015	42.093	4-aminobutyric acid	0.33
3.264	56.2724	glycine betaine	1
3.9005	69.0738	glycine betaine	1
1.3356	22.9129	L-Lactic acid (sodium salt)	1
4.1198	71.3177	L-Lactic acid (sodium salt)	1