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 |
| parents | |
| children |
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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