Mercurial > repos > marie-tremblay-metatoul > 2dnmrannotation

diff nmr_annotation2d/test-data/annotationJres.tabular @ 0:8035235e46c7 draft

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author marie-tremblay-metatoul
date Mon, 23 Dec 2019 09:26:20 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/nmr_annotation2d/test-data/annotationJres.tabular	Mon Dec 23 09:26:20 2019 -0500
@@ -0,0 +1,314 @@
+ppm1	ppm2	Metabolite	score
+2.452	0	4_hydroxyphenylpropionic_acid	0.5
+2.452	-0.013	4_hydroxyphenylpropionic_acid	0.5
+2.452	0.013	4_hydroxyphenylpropionic_acid	0.5
+2.818	-0.013	4_hydroxyphenylpropionic_acid	0.5
+2.818	0.013	4_hydroxyphenylpropionic_acid	0.5
+1.487	0.006	alanine	1
+1.487	-0.006	alanine	1
+3.791	-0.006	alanine	1
+3.791	-0.018	alanine	1
+3.791	0.006	alanine	1
+3.791	0.018	alanine	1
+3.517	0.002	arabinose	0.348837209302326
+3.655	-0.013	arabinose	0.348837209302326
+3.655	0.013	arabinose	0.348837209302326
+3.671	-0.005	arabinose	0.348837209302326
+3.824	-0.011	arabinose	0.348837209302326
+3.824	0.005	arabinose	0.348837209302326
+3.824	-0.005	arabinose	0.348837209302326
+3.824	0.011	arabinose	0.348837209302326
+3.905	-0.012	arabinose	0.348837209302326
+3.905	-0.009	arabinose	0.348837209302326
+3.905	0.009	arabinose	0.348837209302326
+3.905	0.009	arabinose	0.348837209302326
+3.905	-0.012	arabinose	0.348837209302326
+3.905	-0.009	arabinose	0.348837209302326
+4.013	0.004	arabinose	0.348837209302326
+5.248	-0.002	arabinose	0.348837209302326
+5.248	0.003	arabinose	0.348837209302326
+2.881	-0.008	asparagine	1
+2.881	0.02	asparagine	1
+2.881	0.008	asparagine	1
+2.881	-0.02	asparagine	1
+2.961	0.01	asparagine	1
+2.961	-0.018	asparagine	1
+2.961	-0.011	asparagine	1
+2.961	0.018	asparagine	1
+4.014	-0.01	asparagine	1
+4.014	0.01	asparagine	1
+4.014	-0.002	asparagine	1
+4.014	0.002	asparagine	1
+2.694	0.007	Aspartic_acid	1
+2.694	0.022	Aspartic_acid	1
+2.694	-0.008	Aspartic_acid	1
+2.817	-0.011	Aspartic_acid	1
+2.817	0.011	Aspartic_acid	1
+2.817	0.018	Aspartic_acid	1
+2.817	-0.018	Aspartic_acid	1
+3.906	-0.01	Aspartic_acid	1
+3.906	0.01	Aspartic_acid	1
+3.906	-0.004	Aspartic_acid	1
+3.906	0.004	Aspartic_acid	1
+3.906	0.01	Aspartic_acid	1
+3.906	-0.01	Aspartic_acid	1
+3.273	0	betaine	1
+3.908	0	betaine	1
+0.898	-0.012	Butyric acid	0.916666666666667
+0.902	0	Butyric acid	0.916666666666667
+0.907	0.013	Butyric acid	0.916666666666667
+1.565	0.007	Butyric acid	0.916666666666667
+1.57	0.019	Butyric acid	0.916666666666667
+1.565	-0.03	Butyric acid	0.916666666666667
+1.565	-0.006	Butyric acid	0.916666666666667
+1.57	-0.018	Butyric acid	0.916666666666667
+2.165	0	Butyric acid	0.916666666666667
+2.17	0.013	Butyric acid	0.916666666666667
+2.17	-0.012	Butyric acid	0.916666666666667
+1.726	0.025	Cadaverine	0.615384615384615
+1.73	-0.026	Cadaverine	0.615384615384615
+1.729	0	Cadaverine	0.615384615384615
+1.729	0.013	Cadaverine	0.615384615384615
+1.731	-0.013	Cadaverine	0.615384615384615
+3.022	0.012	Cadaverine	0.615384615384615
+3.022	-0.012	Cadaverine	0.615384615384615
+3.024	0	Cadaverine	0.615384615384615
+2.426	-0.018	carnitine	0.611111111111111
+2.426	0.007	carnitine	0.611111111111111
+2.426	0.018	carnitine	0.611111111111111
+2.446	0.013	carnitine	0.611111111111111
+2.446	-0.013	carnitine	0.611111111111111
+2.445	0.027	carnitine	0.611111111111111
+2.445	0	carnitine	0.611111111111111
+2.445	-0.027	carnitine	0.611111111111111
+2.445	0	carnitine	0.611111111111111
+2.446	-0.038	carnitine	0.611111111111111
+2.445	-0.027	carnitine	0.611111111111111
+2.445	0.027	carnitine	0.611111111111111
+2.446	0.038	carnitine	0.611111111111111
+2.446	-0.013	carnitine	0.611111111111111
+2.446	0.013	carnitine	0.611111111111111
+2.465	-0.007	carnitine	0.611111111111111
+2.465	0.007	carnitine	0.611111111111111
+2.465	0.019	carnitine	0.611111111111111
+2.465	0.019	carnitine	0.611111111111111
+2.465	-0.007	carnitine	0.611111111111111
+2.465	-0.019	carnitine	0.611111111111111
+2.465	0.007	carnitine	0.611111111111111
+3.234	0	carnitine	0.611111111111111
+3.422	0.015	carnitine	0.611111111111111
+3.422	-0.015	carnitine	0.611111111111111
+3.434	0	carnitine	0.611111111111111
+3.422	-0.009	carnitine	0.611111111111111
+3.438	-0.008	carnitine	0.611111111111111
+3.438	0.008	carnitine	0.611111111111111
+3.209	-0.001	CholineChloride	0.714285714285714
+3.529	0.008	CholineChloride	0.714285714285714
+3.529	-0.008	CholineChloride	0.714285714285714
+4.069	0	CholineChloride	0.714285714285714
+4.069	0.009	CholineChloride	0.714285714285714
+3.937	0	creatine	0.5
+2.454	-0.013	Desaminotyrosine	0.4
+2.454	0.013	Desaminotyrosine	0.4
+2.822	-0.013	Desaminotyrosine	0.4
+2.822	0.012	Desaminotyrosine	0.4
+2.729	0	Dimethylamine	1
+3.741	0	Dimethylglycine	0.333333333333333
+6.519	0	Fumaric acid	1
+3.5	-0.002	galactose	0.473684210526316
+3.498	0.015	galactose	0.473684210526316
+3.658	-0.011	galactose	0.473684210526316
+3.658	-0.005	galactose	0.473684210526316
+3.658	0.005	galactose	0.473684210526316
+3.658	0.011	galactose	0.473684210526316
+3.723	-0.016	galactose	0.473684210526316
+3.723	0.016	galactose	0.473684210526316
+3.723	0.016	galactose	0.473684210526316
+3.723	-0.004	galactose	0.473684210526316
+3.723	-0.016	galactose	0.473684210526316
+3.723	0.004	galactose	0.473684210526316
+3.736	0	galactose	0.473684210526316
+3.76	-0.002	galactose	0.473684210526316
+3.762	0.008	galactose	0.473684210526316
+3.763	-0.009	galactose	0.473684210526316
+3.812	-0.012	galactose	0.473684210526316
+3.812	0.005	galactose	0.473684210526316
+3.812	-0.006	galactose	0.473684210526316
+3.812	0.012	galactose	0.473684210526316
+3.863	-0.012	galactose	0.473684210526316
+3.863	-0.006	galactose	0.473684210526316
+3.863	0.006	galactose	0.473684210526316
+3.863	0.012	galactose	0.473684210526316
+4.595	-0.007	galactose	0.473684210526316
+4.595	0.007	galactose	0.473684210526316
+5.274	-0.004	galactose	0.473684210526316
+5.274	0.004	galactose	0.473684210526316
+3.256	-0.014	glucose	0.8125
+3.255	0	glucose	0.8125
+3.422	0.016	glucose	0.8125
+3.411	0.016	glucose	0.8125
+3.422	-0.016	glucose	0.8125
+3.411	-0.016	glucose	0.8125
+3.422	0	glucose	0.8125
+3.475	0	glucose	0.8125
+3.475	-0.011	glucose	0.8125
+3.475	-0.005	glucose	0.8125
+3.475	0.005	glucose	0.8125
+3.475	0.011	glucose	0.8125
+3.475	0.015	glucose	0.8125
+3.502	-0.015	glucose	0.8125
+3.502	0	glucose	0.8125
+3.502	0.015	glucose	0.8125
+3.545	0.011	glucose	0.8125
+3.545	-0.005	glucose	0.8125
+3.545	0.005	glucose	0.8125
+3.545	-0.012	glucose	0.8125
+3.731	-0.015	glucose	0.8125
+3.721	-0.016	glucose	0.8125
+3.732	0.015	glucose	0.8125
+3.721	0.016	glucose	0.8125
+3.732	0.015	glucose	0.8125
+3.732	-0.006	glucose	0.8125
+3.731	-0.015	glucose	0.8125
+3.732	0.005	glucose	0.8125
+3.843	0.009	glucose	0.8125
+3.839	0.011	glucose	0.8125
+3.844	-0.01	glucose	0.8125
+3.839	-0.011	glucose	0.8125
+3.901	-0.012	glucose	0.8125
+3.901	-0.009	glucose	0.8125
+3.901	0.008	glucose	0.8125
+3.902	0.012	glucose	0.8125
+3.901	-0.012	glucose	0.8125
+3.901	-0.009	glucose	0.8125
+4.655	0.007	glucose	0.8125
+4.655	-0.006	glucose	0.8125
+5.243	-0.003	glucose	0.8125
+5.243	0.003	glucose	0.8125
+3.656	-0.013	glycerol	0.666666666666667
+3.656	-0.006	glycerol	0.666666666666667
+3.656	0.006	glycerol	0.666666666666667
+3.791	-0.011	glycerol	0.666666666666667
+3.791	0	glycerol	0.666666666666667
+3.791	0.01	glycerol	0.666666666666667
+3.791	-0.007	glycerol	0.666666666666667
+3.791	-0.018	glycerol	0.666666666666667
+3.791	0.007	glycerol	0.666666666666667
+3.791	0.018	glycerol	0.666666666666667
+3.568	0	glycine	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
+4.015	-0.011	Histidine	0.428571428571429
+4.015	0.01	Histidine	0.428571428571429
+4.015	-0.002	Histidine	0.428571428571429
+4.015	0.002	Histidine	0.428571428571429
+7.156	0	Histidine	0.428571428571429
+8.043	0	Histidine	0.428571428571429
+7.21	0.013	indoxylsulfate	0.545454545454545
+7.21	-0.013	indoxylsulfate	0.545454545454545
+7.21	0	indoxylsulfate	0.545454545454545
+7.283	-0.013	indoxylsulfate	0.545454545454545
+7.283	0.013	indoxylsulfate	0.545454545454545
+7.283	0	indoxylsulfate	0.545454545454545
+0.946	-0.012	Isoleucine	0.379310344827586
+0.948	0.012	Isoleucine	0.379310344827586
+0.949	0	Isoleucine	0.379310344827586
+1.017	0.007	Isoleucine	0.379310344827586
+1.017	-0.006	Isoleucine	0.379310344827586
+1.269	0.025	Isoleucine	0.379310344827586
+1.269	-0.024	Isoleucine	0.379310344827586
+1.269	-0.011	Isoleucine	0.379310344827586
+1.269	0.011	Isoleucine	0.379310344827586
+3.687	-0.004	Isoleucine	0.379310344827586
+3.683	0.003	Isoleucine	0.379310344827586
+1.333	0.006	Lactic acid	1
+1.333	-0.006	Lactic acid	1
+1.333	0.006	Lactic acid	1
+4.117	-0.017	Lactic acid	1
+4.118	0.017	Lactic acid	1
+4.117	-0.006	Lactic acid	1
+4.117	0.006	Lactic acid	1
+3.741	-0.005	mannose	0.3125
+3.741	-0.015	mannose	0.3125
+3.741	0.005	mannose	0.3125
+3.823	0.004	mannose	0.3125
+3.823	-0.004	mannose	0.3125
+3.856	-0.011	mannose	0.3125
+3.856	-0.005	mannose	0.3125
+3.856	0.005	mannose	0.3125
+3.856	0.011	mannose	0.3125
+3.91	-0.012	mannose	0.3125
+3.91	0.009	mannose	0.3125
+3.91	0.009	mannose	0.3125
+3.91	0.012	mannose	0.3125
+3.91	-0.012	mannose	0.3125
+3.943	0	mannose	0.3125
+3.956	0	mannose	0.3125
+3.544	0.011	myo_inositol	0.384615384615385
+3.544	-0.006	myo_inositol	0.384615384615385
+3.544	0.006	myo_inositol	0.384615384615385
+3.544	-0.011	myo_inositol	0.384615384615385
+4.073	0	myo_inositol	0.384615384615385
+2.012	-0.021	Proline	0.409090909090909
+2.011	-0.01	Proline	0.409090909090909
+2.012	0.01	Proline	0.409090909090909
+2.012	0.021	Proline	0.409090909090909
+2.011	0	Proline	0.409090909090909
+2.356	-0.004	Proline	0.409090909090909
+2.356	-0.017	Proline	0.409090909090909
+2.356	0.004	Proline	0.409090909090909
+2.356	0.018	Proline	0.409090909090909
+3.347	-0.009	Proline	0.409090909090909
+3.347	0.01	Proline	0.409090909090909
+3.423	0.001	Proline	0.409090909090909
+3.423	-0.009	Proline	0.409090909090909
+3.423	0.01	Proline	0.409090909090909
+4.141	0.013	Proline	0.409090909090909
+4.141	-0.013	Proline	0.409090909090909
+4.14	-0.002	Proline	0.409090909090909
+4.142	0.002	Proline	0.409090909090909
+3.275	0	taurine	0.333333333333333
+3.43	0	taurine	0.333333333333333
+1.34	0.005	threonine	1
+1.339	-0.006	threonine	1
+1.34	0.005	threonine	1
+3.603	0.004	threonine	1
+3.604	-0.005	threonine	1
+4.26	-0.01	threonine	1
+4.258	-0.02	threonine	1
+4.26	0.01	threonine	1
+4.259	0	threonine	1
+4.259	0.021	threonine	1
+4.063	-0.002	tryptophan	0.521739130434783
+7.204	0.012	tryptophan	0.521739130434783
+7.204	-0.012	tryptophan	0.521739130434783
+7.204	0	tryptophan	0.521739130434783
+7.288	-0.012	tryptophan	0.521739130434783
+7.288	0.013	tryptophan	0.521739130434783
+7.288	0	tryptophan	0.521739130434783
+7.334	0	tryptophan	0.521739130434783
+7.548	-0.006	tryptophan	0.521739130434783
+7.549	0.007	tryptophan	0.521739130434783
+7.738	-0.006	tryptophan	0.521739130434783
+7.738	0.006	tryptophan	0.521739130434783
+7.552	-0.006	Uracil	0.5
+7.552	0.007	Uracil	0.5
+0.998	-0.006	valine	0.75
+0.996	0.006	valine	0.75
+1.047	-0.006	valine	0.75
+1.047	0.006	valine	0.75
+2.279	-0.004	valine	0.75
+2.28	0.003	valine	0.75
+2.28	0.016	valine	0.75
+2.281	-0.016	valine	0.75
+2.28	-0.008	valine	0.75
+2.28	0.008	valine	0.75
+3.62	-0.004	valine	0.75
+3.62	0.004	valine	0.75