Mercurial > repos > marie-tremblay-metatoul > 2dnmrannotation
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 |
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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_annotationHMBC.tabular Fri Feb 04 09:01:11 2022 +0000 @@ -0,0 +1,134 @@ +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