Mercurial > repos > marie-tremblay-metatoul > 2dnmrannotation
diff test-data/2DNMRAnnotation_annotationHSQC.tabular @ 3:546c7ccd2ed4 draft default tip
"planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics commit 911f4beba3dcb25c1033e8239426f8f763683523"
author | workflow4metabolomics |
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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_annotationHSQC.tabular Fri Feb 04 09:01:11 2022 +0000 @@ -0,0 +1,86 @@ +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