# HG changeset patch
# User iuc
# Date 1711631961 0
# Node ID 3cb0128a59a67a32232fa5a849806b99ef064bd5
planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/Tracegroomer commit 6a049d6fe2f2975403086e17f97fab041c311590
diff -r 000000000000 -r 3cb0128a59a6 macros.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,109 @@
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+ 0.1.3
+ 0
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+ tracegroomer
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+ @software{Galvis_Rodriguez_DIMet,
+ author = {Galvis Rodriguez, Johanna and Guyon, Joris and Dartigues, Benjamin and Specque, Florian and Daubon, Thomas and Karkar, Slim and Nikolski, Macha},
+ license = {MIT},
+ title = {{DIMet}},
+ url = {https://github.com/cbib/DIMet}
+ }
+
+
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+
\ No newline at end of file
diff -r 000000000000 -r 3cb0128a59a6 test-data/Absolute_isotopologue_abundances.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Absolute_isotopologue_abundances.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,24 @@
+ID A_T0_endo-1 A_T0_endo-2 Cont_T0_endo-1 Cont_T0_endo-2 A_T24_endo-1 A_T24_endo-2 Cont_T24_endo-1 Cont_T24_endo-2 A_T0_exo-1 A_T0_exo-2 Cont_T0_exo-1 Cont_T0_exo-2 A_T24_exo-1 A_T24_exo-2 Cont_T24_exo-1 Cont_T24_exo-2
+2-OHGLu_m+0 5550339.322 6072872.833 5893256.269 7454336.274 3855047.791 3216178.72 4066632.965 5550339.322 6072872.833 5893256.269 7454336.274 3855047.791 3216178.72 3102049.195 4066632.965
+2-OHGLu_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+2-OHGLu_m+2 62163.30727 108839.8963 9976.217534 53035.94662 3114533.603 2691689.195 1611494.416 62163.30727 108839.8963 9976.217534 53035.94662 3114533.603 2691689.195 1845577.773 1611494.416
+2-OHGLu_m+3 33950.03875 57015.80123 16218.60873 34068.8323 964673.6406 804919.6602 479959.6627 33950.03875 57015.80123 16218.60873 34068.8323 964673.6406 804919.6602 474922.8927 479959.6627
+2-OHGLu_m+4 31513.15643 43506.47502 18965.84568 23046.25122 5436469.924 4706821.45 2732129.436 31513.15643 43506.47502 18965.84568 23046.25122 5436469.924 4706821.45 3200529.756 2732129.436
+2-OHGLu_m+5 27688.74195 43567.73063 0.0 17896.32501 2769721.539 2302254.26 1298081.886 27688.74195 43567.73063 0.0 17896.32501 2769721.539 2302254.26 1488534.123 1298081.886
+2_3-PG_m+0 206171.4626 285834.0353 298441.8262 268050.3636 36413.27637 27367.17784 26381.30429 23698.7623 206171.4626 285834.0353 298441.8262 268050.3636 36413.27637 27367.17784 26381.30429 23698.7623
+2_3-PG_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+2_3-PG_m+2 133780.182 161461.2364 200778.0533 197229.6694 182631.3947 132170.3807 146120.9923 89966.23931 133780.182 161461.2364 200778.0533 197229.6694 182631.3947 132170.3807 146120.9923 89966.23931
+2_3-PG_m+3 8358749.348 10271010.45 11787744.65 11554464.86 10505228.3 8376820.028 9033424.374 6122480.462 8358749.348 10271010.45 11787744.65 11554464.86 10505228.3 8376820.028 9033424.374 6122480.462
+6-PG_m+0 309932.3475 342540.1698 253560.3827 242260.6594 101608.1805 84940.35902 85240.79781 67359.24717 309932.3475 342540.1698 253560.3827 242260.6594 101608.1805 84940.35902 85240.79781 67359.24717
+6-PG_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+6-PG_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+6-PG_m+3 7664.136895 8906.391308 0.0 0.0 0.0 0.0 0.0 0.0 7664.136895 8906.391308 0.0 0.0 0.0 0.0 0.0 0.0
+6-PG_m+4 11950.01113 11674.22491 9922.705217 15475.23458 45346.04708 36334.93958 34524.35854 26037.70094 11950.01113 11674.22491 9922.705217 15475.23458 45346.04708 36334.93958 34524.35854 26037.70094
+6-PG_m+5 520904.6672 608128.1002 405342.3913 815587.5165 2390706.721 1802278.633 1807036.326 1207909.718 520904.6672 608128.1002 405342.3913 815587.5165 2390706.721 1802278.633 1807036.326 1207909.718
+6-PG_m+6 7423820.948 8341569.748 5394323.444 7384800.665 15231875.3 12525321.98 11279297.92 8040213.605 7423820.948 8341569.748 5394323.444 7384800.665 15231875.3 12525321.98 11279297.92 8040213.605
+a-KG_m+0 441807.2042 612669.4773 552526.6043 482434.0877 1476617.063 1056307.521 572619.741 546375.578 441807.2042 612669.4773 552526.6043 482434.0877 1476617.063 1056307.521 572619.741 546375.578
+a-KG_m+1 6581.125045 12456.03716 0.0 2085.213699 77677.31383 46821.38405 28170.23998 32113.8241 6581.125045 12456.03716 0.0 2085.213699 77677.31383 46821.38405 28170.23998 32113.8241
+a-KG_m+2 70778.42058 118643.5176 46309.55877 54983.84668 1907292.33 1596531.466 636158.2851 415566.8382 70778.42058 118643.5176 46309.55877 54983.84668 1907292.33 1596531.466 636158.2851 415566.8382
+a-KG_m+3 22143.37798 32170.99354 13728.65106 12489.92256 623361.4049 483118.3355 149649.632 103268.9093 22143.37798 32170.99354 13728.65106 12489.92256 623361.4049 483118.3355 149649.632 103268.9093
+a-KG_m+4 21225.1587 33085.30969 9561.259531 10809.82522 3267732.931 2762185.304 1099424.672 647876.2431 21225.1587 33085.30969 9561.259531 10809.82522 3267732.931 2762185.304 1099424.672 647876.2431
+a-KG_m+5 0.0 0.0 0.0 0.0 1721462.381 1381372.254 489385.3877 299919.5187 0.0 0.0 0.0 0.0 1721462.381 1381372.254 489385.3877 299919.5187
diff -r 000000000000 -r 3cb0128a59a6 test-data/AbundanceCorrected.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/AbundanceCorrected.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,39 @@
+ID T0_A_1 T0_A_2 T24_A_1 T24_A_2
+2_3-PG 8698700.9926 10718305.7217 10724272.97107 8536357.58654
+2-OHGLu 5705654.5664 6325802.73618 16140446.4976 13721863.2852
+6-PG 8274272.110725 9312818.634218 17769536.24858 14448875.911600001
+a-KG 562535.286505 809025.3352900001 9074143.42373 7326336.2645499995
+Cit 6104076.527709001 6622207.696758 17362710.7065 15099558.4283
+Fru6P 4798767.932639999 4513233.6544699995 4837930.1953 3290337.21892
+FruBP 38638958.584489994 35926915.2997 15919121.42811 12742908.812899
+Fru1P 8649509.40162 9221146.82622 7263530.71345 6382941.54406
+Fum 849934.584649 1331932.8614599998 2536771.76908 2002385.5281600002
+Glc6P 1371473.29828 1417858.38996 2378469.26438 1566613.8815600001
+Gly3P 2279532.84135 1472280.30519 2323362.4118999997 1159698.9703000002
+IsoCit 686751.7917999999 765537.5006919999 1173628.11465 958226.4224050001
+Mal 16359379.550800001 21696115.306900002 30979835.452200003 28483388.116600007
+P5P 1622226.252397 2101779.62568 4042496.89333 2745142.88324
+PEP 372560.40297 389149.56301800004 901546.463227 300696.507413
+PRPP 3265374.30386 1403175.78537 4685589.198954 1127901.1055990001
+Pyr 8072604.6678 5417572.18565 19414603.972400002 10572949.759383999
+Rib1P 506931.49994 515317.83285 1058757.54637 600209.415023
+Sed7P 405451.02691599994 404632.682093 4256316.13784 3311139.573476
+Suc 16696697.2474 24960174.386 15430602.704 19913145.336999997
+ADP 34025169.109877 37691400.360171005 37723605.076560006 32519284.07825
+AMP 9565403.92 9556049.635 7405683.36312 5000743.872590001
+ATP 41541098.171906 28333872.96799 43782778.395509996 24613580.795915
+CDP 3658703.167 4549519.711 2782262.726477 2433762.26766
+CMP 2104346.331 1898991.26 1261049.8005600001 716871.07791
+CTP 11009149.04 9279476.88 9892652.365619998 6630162.09119
+GDP 9123811.404098999 9618774.8438531 9949031.84874 7448744.72431
+GMP 1040843.97418 983805.82424 955450.71251 624256.36527
+GTP 12846360.211278 8724055.649473 11838142.32576 4862598.134269999
+UDP 19095395.197940003 22041850.9617 26939623.55273 25193602.076109998
+UMP 29113743.746113002 27845070.620795995 31071457.37046 23274629.08901
+UTP 37904488.04698 32947660.03249 41928292.11218999 30037598.8316
+Glutamate 8642056.8426 17149266.2103 47245553.7829 42301398.0359
+Alanine 26433669.23424036 29757276.54221551 114131556.02470112 105304217.6372259
+Aspartate 4153600.4715071535 23560016.546284568 20479103.26962672 28642684.62216362
+Glutamine 15391319.615471464 49113624.6255005 35714798.47397325 26092787.779812228
+Glycine 354765284.35181 292769623.48668975 574309132.522843 468271969.5574398
+Serine 773712972.5683433 1423520249.5635524 1965385721.033115 1753994669.6276615
diff -r 000000000000 -r 3cb0128a59a6 test-data/CorrectedIsotopologues.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CorrectedIsotopologues.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,197 @@
+ID MCF001089_TD01 MCF001089_TD02 MCF001089_TD07 MCF001089_TD08 MCF001089_TD19 MCF001089_TD20 MCF001089_TD25 MCF001089_TD26 MCF001089_TD37 MCF001089_TD38 MCF001089_TD43 MCF001089_TD44 MCF001089_TD55 MCF001089_TD56 MCF001089_TD61 MCF001089_TD62
+3-Phosphoglyceric_acid_m+0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+3-Phosphoglyceric_acid_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+3-Phosphoglyceric_acid_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+3-Phosphoglyceric_acid_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Citric_acid_m+0
+Citric_acid_m+1
+Citric_acid_m+2
+Citric_acid_m+3
+Citric_acid_m+4
+Citric_acid_m+5
+Citric_acid_m+6
+D-Glyceraldehyde_3-phosphate_m+0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+D-Glyceraldehyde_3-phosphate_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+D-Glyceraldehyde_3-phosphate_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+D-Glyceraldehyde_3-phosphate_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Dihydroxyacetone_phosphate_m+0
+Dihydroxyacetone_phosphate_m+1
+Dihydroxyacetone_phosphate_m+2
+Dihydroxyacetone_phosphate_m+3
+Fructose_1,6-bisphosphate_m+0 1.0 1.0 1.0 1.0 1.0
+Fructose_1,6-bisphosphate_m+1 0.0 0.0 0.0 0.0 0.0
+Fructose_1,6-bisphosphate_m+2 0.0 0.0 0.0 0.0 0.0
+Fructose_1,6-bisphosphate_m+3 0.0 0.0 0.0 0.0 0.0
+Fructose_1,6-bisphosphate_m+4 0.0 0.0 0.0 0.0 0.0
+Fructose_1,6-bisphosphate_m+5 0.0 0.0 0.0 0.0 0.0
+Fructose_1,6-bisphosphate_m+6 0.0 0.0 0.0 0.0 0.0
+Fumaric_acid_m+0 1.0 1.0 1.0 0.9979 1.0 1.0 1.0
+Fumaric_acid_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Fumaric_acid_m+2 0.0 0.0 0.0 0.0043 0.0 0.0 0.0009
+Fumaric_acid_m+3 0.0004 0.0 0.0006 0.0 0.0 0.0 0.0013
+Fumaric_acid_m+4 0.0003 0.0003 0.0004 0.0004 0.0003 0.0005 0.0003
+Glycine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+Glycine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Glycine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose-phosphate_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+Hexose-phosphate_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose-phosphate_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose-phosphate_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose-phosphate_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose-phosphate_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose-phosphate_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose_m+0 0.9766 0.9971 0.9849 0.9935 0.9847 0.9859 0.9909 0.989 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+Hexose_m+1 0.0017 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose_m+2 0.0221 0.0079 0.017 0.0096 0.0211 0.0161 0.0165 0.0155 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose_m+4 0.0 0.0 0.0 0.0 0.0 0.0009 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose_m+5 0.0006 0.0 0.0 0.0 0.0 0.0 0.0 0.0007 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Ile_Leu_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+Ile_Leu_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Ile_Leu_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Ile_Leu_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Ile_Leu_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Ile_Leu_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Ile_Leu_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Alanine_m+0 1.0 1.0 0.9914 0.9867 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Alanine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Alanine_m+2 0.0 0.0002 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0002 0.0 0.0002 0.0003 0.0 0.0 0.0001
+L-Alanine_m+3 0.0055 0.0069 0.0228 0.0247 0.0 0.0006 0.0 0.0 0.0 0.0 0.0 0.0037 0.0 0.0 0.0 0.0
+L-Arginine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Arginine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Arginine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Arginine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Arginine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Arginine_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Arginine_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Asparagine_m+0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 1.0 0.9997 1.0 1.0 1.0
+L-Asparagine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Asparagine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0112 0.0 0.0 0.0
+L-Asparagine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Asparagine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Aspartic_acid_m+0 0.9863 0.9866 0.745 0.7303 0.982 0.9831 0.7523 0.7437
+L-Aspartic_acid_m+1 0.0004 0.0 0.0716 0.0701 0.0014 0.0021 0.0635 0.063
+L-Aspartic_acid_m+2 0.0117 0.0131 0.1214 0.1303 0.0159 0.0141 0.1137 0.1193
+L-Aspartic_acid_m+3 0.0016 0.0008 0.055 0.0573 0.0004 0.0008 0.0589 0.0596
+L-Aspartic_acid_m+4 0.0 0.0001 0.007 0.012 0.0003 0.0 0.0117 0.0143
+L-Glutamic_acid_m+0 0.9491 0.9486 0.5577 0.5714 0.9508 0.9458 0.5577 0.5556
+L-Glutamic_acid_m+1 0.0103 0.0095 0.0737 0.0687 0.0084 0.0109 0.0715 0.0688
+L-Glutamic_acid_m+2 0.0399 0.0409 0.2485 0.2455 0.0387 0.0408 0.2477 0.2507
+L-Glutamic_acid_m+3 0.0 0.0004 0.0619 0.057 0.0006 0.001 0.0628 0.0625
+L-Glutamic_acid_m+4 0.0008 0.0006 0.0487 0.0477 0.0015 0.0015 0.0508 0.0506
+L-Glutamic_acid_m+5 0.0 0.0 0.0094 0.0096 0.0 0.0 0.0095 0.0118
+L-Glutamine_m+0 1.0 1.0 0.7483 0.7005 0.997 0.9986 0.7153 0.6673 1.0
+L-Glutamine_m+1 0.0 0.0 0.0347 0.0402 0.0 0.0 0.0424 0.0526 0.0
+L-Glutamine_m+2 0.01 0.0104 0.1482 0.1693 0.009 0.0104 0.1757 0.1919 0.0
+L-Glutamine_m+3 0.0 0.0 0.0371 0.049 0.0 0.0 0.0363 0.043 0.0
+L-Glutamine_m+4 0.0 0.0 0.0263 0.0341 0.0 0.0 0.0268 0.0374 0.0
+L-Glutamine_m+5 0.0 0.0 0.0053 0.007 0.0 0.0 0.0034 0.0078 0.0
+L-Histidine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Histidine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Histidine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Histidine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Histidine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Histidine_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Histidine_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Lactic_acid_m+0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0155 0.0168 0.0173 0.0191 0.0147 0.0135 0.0229 0.0165
+L-Lactic_acid_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0002
+L-Lactic_acid_m+2 0.0115 0.0121 0.0122 0.0117 0.012 0.012 0.0116 0.0113 0.0121 0.012 0.0121 0.012 0.012 0.0121 0.0118 0.0119
+L-Lactic_acid_m+3 0.9885 0.9879 0.9878 0.9883 0.988 0.988 0.9884 0.9887 0.9723 0.9709 0.9704 0.9687 0.9731 0.9742 0.9651 0.9713
+L-Lysine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Lysine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Lysine_m+2 0.0015 0.0004 0.0006 0.001 0.0006 0.0009 0.0018 0.0008 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Lysine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Lysine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Lysine_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Lysine_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Malic_acid_m+0 1.0 1.0 0.9888 0.9822 1.0 1.0 0.9925 0.9874
+L-Malic_acid_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Malic_acid_m+2 0.001 0.0012 0.0086 0.0123 0.0009 0.0009 0.0067 0.0097
+L-Malic_acid_m+3 0.0001 0.0001 0.0033 0.0049 0.0002 0.0001 0.003 0.0038
+L-Malic_acid_m+4 0.0005 0.0005 0.0013 0.0019 0.0002 0.0003 0.0015 0.0013
+L-Methionine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Methionine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Methionine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Methionine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Methionine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Methionine_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Phenylalanine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Proline_m+0 0.9717 0.9719 0.9461 0.95 0.9813 0.9779 0.9602 0.9617 0.9939 0.9872 0.9545 1.0 1.0 1.0 0.9869 1.0
+L-Proline_m+1 0.0296 0.0306 0.0279 0.0284 0.0208 0.0244 0.0167 0.0061 0.0076 0.0147 0.0488 0.0 0.0 0.0 0.0149 0.0013
+L-Proline_m+2 0.0 0.0 0.0248 0.0213 0.0 0.0 0.0214 0.0302 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Proline_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001 0.0 0.0 0.0001 0.0 0.0 0.0 0.0 0.0
+L-Proline_m+4 0.0 0.0 0.0021 0.0011 0.0 0.0 0.0025 0.0009 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Proline_m+5 0.0012 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Serine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Serine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Serine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Serine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Threonine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Threonine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Threonine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Threonine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Threonine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Tryptophan_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+10 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+11 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Tyrosine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+2 0.0004 0.0 0.0004 0.0006 0.0004 0.0004 0.0006 0.0005 0.0008 0.0007 0.0005 0.0005 0.0009 0.0008 0.0003 0.0006
+L-Tyrosine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Valine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Valine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Valine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Valine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Valine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Valine_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Oxoglutaric_acid_m+0
+Oxoglutaric_acid_m+1
+Oxoglutaric_acid_m+2
+Oxoglutaric_acid_m+3
+Oxoglutaric_acid_m+4
+Oxoglutaric_acid_m+5
+Phosphoenolpyruvic_acid_m+0
+Phosphoenolpyruvic_acid_m+1
+Phosphoenolpyruvic_acid_m+2
+Phosphoenolpyruvic_acid_m+3
+Pyruvic_acid_m+0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 0.9974 0.9982 1.0 1.0 0.997 0.9964
+Pyruvic_acid_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Pyruvic_acid_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Pyruvic_acid_m+3 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0004 0.0003 0.0031 0.0033 0.0005 0.0005 0.004 0.0039
+Succinic_acid_m+0
+Succinic_acid_m+1
+Succinic_acid_m+2
+Succinic_acid_m+3
+Succinic_acid_m+4
+cis-Aconitic_acid_m+0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+cis-Aconitic_acid_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+cis-Aconitic_acid_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+cis-Aconitic_acid_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+cis-Aconitic_acid_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+cis-Aconitic_acid_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+cis-Aconitic_acid_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
diff -r 000000000000 -r 3cb0128a59a6 test-data/Corrected_isotope_abundances.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Corrected_isotope_abundances.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,34 @@
+ID MCF001089_TD01 MCF001089_TD02 MCF001089_TD07 MCF001089_TD08 MCF001089_TD19 MCF001089_TD20 MCF001089_TD25 MCF001089_TD26 MCF001089_TD37 MCF001089_TD38 MCF001089_TD43 MCF001089_TD44 MCF001089_TD55 MCF001089_TD56 MCF001089_TD61 MCF001089_TD62
+3-Phosphoglyceric_acid 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Citric_acid
+D-Glyceraldehyde_3-phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Dihydroxyacetone_phosphate
+Fructose_1,6-bisphosphate 162935.97333333333 94989.17333333334 977244.4733333333 77200.80333333333 217163.87333333332
+Fumaric_acid 2648793.2333333343 4700203.413333334 1696830.2833333388 3272290.323333338 2781852.883333333 5501278.903333336 4164455.0233333334
+Glycine 47009772.21666667 39907004.71666667 45033211.11666667 53735758.81666667 50433589.71666667 49423644.81666667 47224484.31666667 51463639.71666667 21082398.016666666 20528546.116666667 19650482.416666664 19152242.516666666 35768152.41666667 21132662.81666667 21540901.71666667 22233782.916666664
+Hexose 22895288.373333335 21306408.843333334 22860798.743333336 24388352.143333334 23211597.943333335 24961340.313333336 20107687.483333334 23348729.473333333 23812934.643333334 24242428.643333334 22336054.643333334 22906432.643333334 23957348.643333334 23850557.643333334 26889340.643333334 25837975.643333334
+Hexose-phosphate 835186009.5666667 821409929.5666667 646107269.5666667 915363979.5666667 843870509.5666667 818259399.5666667 688064609.5666667 833172229.5666667 1792538.5666666667 1790949.5666666667 1218328.5666666667 1457111.5666666667 2069691.5666666667 1915534.5666666667 1684708.5666666667 1734938.5666666667
+Ile_Leu 1085543492.1333334 1742235058.1333334 1299634032.1333334 1349865884.1333334 1364458522.1333334 1545744172.1333334 1062112159.1333333 1266905279.1333334 2111708660.1333334 2203285239.133333 2037012929.1333334 2023660803.1333334 2311992779.133333 2210982973.133333 2389754947.133333 2339735205.133333
+L-Alanine 21872810.7 15633126.799999999 21168503.7 29253021.3 24452809.599999998 22135270.189999998 24185570.0 26552869.2 1548485.77 1701510.73 1309197.7400000002 1820745.4700000002 1935085.62 1763954.77 1931224.9000000004 2282473.1300000004
+L-Arginine 8520549.7 14932662.400000002 12547158.600000001 8138626.600000001 12848074.600000001 13019470.600000001 8830924.400000002 8993576.3 76704557.1 76562817.1 74284491.1 72162535.1 76269336.1 76291863.1 74652772.1 74944609.1
+L-Asparagine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3617749.87 3435790.2 2756887.13 2910381.68 3513705.7 3293797.9 3311566.8 3892175.2
+L-Aspartic_acid 107230174.01 110752624.0 25085218.509999998 40471356.010000005 85804028.48 80919141.14 22993878.009999998 31233419.71
+L-Glutamic_acid 208787069.89000002 208710973.69 140917516.99 213909793.99 205653213.29000002 195563405.39000002 143617980.99 190106133.99
+L-Glutamine 27909494.383333337 19726522.883333337 13536124.283333335 17913920.783333335 21753742.583333336 18810914.783333335 12284238.233333334 13716599.583333336 1098507.4833333334
+L-Histidine 24630581.03333333 30222238.633333333 24647318.53333333 23434135.833333332 30638205.633333333 28288641.633333333 21809509.233333334 22700730.233333334 66137818.63333333 67607708.63333334 63420421.63333333 61687625.63333333 64943662.63333333 66958084.63333333 67970373.63333334 69607422.63333334
+L-Lactic_acid 1610410544.0933332 3445168544.0933332 2919903764.0933332 1983632154.0933332 2199680624.0933332 2542765424.0933332 1843083224.0933332 1902389044.0933332 9322737799.093334 9302697744.093334 9196079213.093334 8719390692.093334 8901197393.093334 8704911808.093334 9400722189.093334 9863466762.093334
+L-Lysine 17306605.213333335 27612732.113333333 25001333.713333335 17627879.713333335 22933518.813333336 23028350.513333336 19929114.283333335 18884558.213333335 117443154.71333334 121027940.71333334 115723826.71333334 115850611.09333333 119744345.59333333 119004184.71333334 118584270.71333334 117133694.71333334
+L-Malic_acid 125152779.87999988 168222179.57999992 85536019.07999992 153093796.07999992 199415044.87999988 209808502.53999996 111048528.07999992 168084959.07999992
+L-Methionine 76429637.58666667 98173993.58666667 84143963.58666667 90434705.32666667 96650857.58666667 103577905.58666667 76103044.58666667 89472771.65666667 111550662.21666667 114041484.58666667 102236906.58666667 107705253.05666667 118873593.96666667 116214414.89666668 118851523.58666667 123449681.58666667
+L-Phenylalanine 370126893.4666667 588622197.8666667 421973046.1666667 444230948.8666667 473599834.8666667 525083162.8666667 347373413.3666667 417141280.8666667 636990553.8666667 649933157.8666667 607515203.8666667 606053781.8666667 685784788.8666667 665904616.8666667 714741480.8666667 705881485.8666667
+L-Proline 9599080.903333332 9653640.033333333 10532847.213333333 13935072.823333332 10491525.033333333 12535154.033333333 12320625.353333334 13734070.333333334 6433495.033333333 6609824.833333334 5540393.533333333 4245151.533333333 7152407.533333333 6966378.033333333 9268074.033333333 9909521.833333334
+L-Serine 51886840.156666666 55687429.156666666 60878065.156666666 61566987.156666666 60262908.156666666 64646815.156666666 55146456.156666666 61235459.156666666 85713015.15666667 86442185.15666667 80830195.15666667 77735867.15666667 87723164.15666667 84905739.15666667 90456917.15666667 93913089.15666667
+L-Threonine 243276910.8 244437112.15 239746844.79 260796044.54 283078723.92 289486426.92 226742219.26 250548515.2 285717399.29 278341478.49 261018102.39 262753775.69 287841134.94 283733608.09 296904540.79 288355169.29
+L-Tryptophan 6151602.633333334 9627805.133333333 7714718.933333333 5221846.633333334 7438842.333333333 7276985.333333333 6471170.333333333 5357077.223333334 23656601.733333334 24177093.733333334 23401859.733333334 19146747.733333334 22572464.733333334 20887438.733333334 20532655.733333334 21681238.733333334
+L-Tyrosine 324490904.90666664 466056869.90666664 353168947.2066667 378269079.3066666 396880514.3066666 445171883.90666664 296338856.50666666 356363844.90666664 526242843.90666664 541860987.9066666 489041215.90666664 498219681.90666664 554116402.9066666 532238404.90666664 568375310.9066666 574309133.9066666
+L-Valine 307200691.89666665 359678830.37666667 372899784.59666663 366829310.99666667 383925888.89666665 426836324.39666665 308762091.34666663 357769753.69666666 577225423.9966667 578990937.1966666 545903388.7966666 557138987.7966666 606569154.8966666 603361959.6966666 611454433.5966667 621103613.1966666
+Oxoglutaric_acid
+Phosphoenolpyruvic_acid
+Pyruvic_acid 944306.6333333333 2936758.6333333333 3644797.6333333333 5342829.633333333 1875311.6333333333 2239637.6333333333 2881917.6333333333 4024104.6333333333 1917193228.8333335 1800847679.2333333 1898133517.2333333 1831205498.1333334 1954504808.4333334 1917436849.8333335 1873057071.1333334 2047218329.5333335
+Succinic_acid
+cis-Aconitic_acid 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
diff -r 000000000000 -r 3cb0128a59a6 test-data/FracContribution_C.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/FracContribution_C.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,37 @@
+ID MCF001089_TD01 MCF001089_TD02 MCF001089_TD07 MCF001089_TD08 MCF001089_TD19 MCF001089_TD20 MCF001089_TD25 MCF001089_TD26 MCF001089_TD37 MCF001089_TD38 MCF001089_TD43 MCF001089_TD44 MCF001089_TD55 MCF001089_TD56 MCF001089_TD61 MCF001089_TD62
+Citric_acid
+D.Glyceraldehyde_3.phosphate
+Dihydroxyacetone_phosphate
+Fructose.1.6.bisphosphate
+Fumaric_acid 0.0 0.0 0.0 0.0019 0.0 0.0 0.0005
+Glycine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose 0.0076 0.0017 0.0051 0.0025 0.0058 0.0052 0.0042 0.0046 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose.phosphate
+Ile_Leu 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L.Alanine
+L.Arginine
+L.Asparagine
+L.Aspartic_acid
+L.Glutamic_acid
+L.Glutamine
+L.Histidine
+L.Lactic_acid
+L.Lysine
+L.Malic_acid
+L.Methionine
+L.Phenylalanine
+L.Proline
+L.Serine
+L.Threonine
+L.Tryptophan
+L.Tyrosine
+L.Valine
+Oxoglutaric_acid
+Phosphoenolpyruvic_acid
+Pyruvic_acid 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0029 0.0027 0.0001 0.0001 0.0036 0.0038
+Succinic_acid
+X01_Glycolysis
+X02_Krebs.Cycle
+X03_Amino.Acids
+X3.Phosphoglyceric_acid
+cis.Aconitic_acid
diff -r 000000000000 -r 3cb0128a59a6 test-data/Isotopologue_proportional_abundances.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Isotopologue_proportional_abundances.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,197 @@
+ID MCF001089_TD01 MCF001089_TD02 MCF001089_TD07 MCF001089_TD08 MCF001089_TD19 MCF001089_TD20 MCF001089_TD25 MCF001089_TD26 MCF001089_TD37 MCF001089_TD38 MCF001089_TD43 MCF001089_TD44 MCF001089_TD55 MCF001089_TD56 MCF001089_TD61 MCF001089_TD62
+3-Phosphoglyceric_acid_m+0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+3-Phosphoglyceric_acid_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+3-Phosphoglyceric_acid_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+3-Phosphoglyceric_acid_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Citric_acid_m+0
+Citric_acid_m+1
+Citric_acid_m+2
+Citric_acid_m+3
+Citric_acid_m+4
+Citric_acid_m+5
+Citric_acid_m+6
+D-Glyceraldehyde_3-phosphate_m+0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+D-Glyceraldehyde_3-phosphate_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+D-Glyceraldehyde_3-phosphate_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+D-Glyceraldehyde_3-phosphate_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Dihydroxyacetone_phosphate_m+0
+Dihydroxyacetone_phosphate_m+1
+Dihydroxyacetone_phosphate_m+2
+Dihydroxyacetone_phosphate_m+3
+Fructose_1,6-bisphosphate_m+0 1.0 1.0 1.0 1.0 1.0
+Fructose_1,6-bisphosphate_m+1 0.0 0.0 0.0 0.0 0.0
+Fructose_1,6-bisphosphate_m+2 0.0 0.0 0.0 0.0 0.0
+Fructose_1,6-bisphosphate_m+3 0.0 0.0 0.0 0.0 0.0
+Fructose_1,6-bisphosphate_m+4 0.0 0.0 0.0 0.0 0.0
+Fructose_1,6-bisphosphate_m+5 0.0 0.0 0.0 0.0 0.0
+Fructose_1,6-bisphosphate_m+6 0.0 0.0 0.0 0.0 0.0
+Fumaric_acid_m+0 1.0 1.0 1.0 0.9979 1.0 1.0 1.0
+Fumaric_acid_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Fumaric_acid_m+2 0.0 0.0 0.0 0.0043 0.0 0.0 0.0009
+Fumaric_acid_m+3 0.0004 0.0 0.0006 0.0 0.0 0.0 0.0013
+Fumaric_acid_m+4 0.0003 0.0003 0.0004 0.0004 0.0003 0.0005 0.0003
+Glycine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+Glycine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Glycine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose-phosphate_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+Hexose-phosphate_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose-phosphate_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose-phosphate_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose-phosphate_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose-phosphate_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose-phosphate_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose_m+0 0.9766 0.9971 0.9849 0.9935 0.9847 0.9859 0.9909 0.989 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+Hexose_m+1 0.0017 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose_m+2 0.0221 0.0079 0.017 0.0096 0.0211 0.0161 0.0165 0.0155 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose_m+4 0.0 0.0 0.0 0.0 0.0 0.0009 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose_m+5 0.0006 0.0 0.0 0.0 0.0 0.0 0.0 0.0007 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Ile_Leu_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+Ile_Leu_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Ile_Leu_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Ile_Leu_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Ile_Leu_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Ile_Leu_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Ile_Leu_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Alanine_m+0 1.0 1.0 0.9914 0.9867 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Alanine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Alanine_m+2 0.0 0.0002 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0002 0.0 0.0002 0.0003 0.0 0.0 0.0001
+L-Alanine_m+3 0.0055 0.0069 0.0228 0.0247 0.0 0.0006 0.0 0.0 0.0 0.0 0.0 0.0037 0.0 0.0 0.0 0.0
+L-Arginine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Arginine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Arginine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Arginine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Arginine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Arginine_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Arginine_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Asparagine_m+0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 1.0 0.9997 1.0 1.0 1.0
+L-Asparagine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Asparagine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0112 0.0 0.0 0.0
+L-Asparagine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Asparagine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Aspartic_acid_m+0 0.9863 0.9866 0.745 0.7303 0.982 0.9831 0.7523 0.7437
+L-Aspartic_acid_m+1 0.0004 0.0 0.0716 0.0701 0.0014 0.0021 0.0635 0.063
+L-Aspartic_acid_m+2 0.0117 0.0131 0.1214 0.1303 0.0159 0.0141 0.1137 0.1193
+L-Aspartic_acid_m+3 0.0016 0.0008 0.055 0.0573 0.0004 0.0008 0.0589 0.0596
+L-Aspartic_acid_m+4 0.0 0.0001 0.007 0.012 0.0003 0.0 0.0117 0.0143
+L-Glutamic_acid_m+0 0.9491 0.9486 0.5577 0.5714 0.9508 0.9458 0.5577 0.5556
+L-Glutamic_acid_m+1 0.0103 0.0095 0.0737 0.0687 0.0084 0.0109 0.0715 0.0688
+L-Glutamic_acid_m+2 0.0399 0.0409 0.2485 0.2455 0.0387 0.0408 0.2477 0.2507
+L-Glutamic_acid_m+3 0.0 0.0004 0.0619 0.057 0.0006 0.001 0.0628 0.0625
+L-Glutamic_acid_m+4 0.0008 0.0006 0.0487 0.0477 0.0015 0.0015 0.0508 0.0506
+L-Glutamic_acid_m+5 0.0 0.0 0.0094 0.0096 0.0 0.0 0.0095 0.0118
+L-Glutamine_m+0 1.0 1.0 0.7483 0.7005 0.997 0.9986 0.7153 0.6673 1.0
+L-Glutamine_m+1 0.0 0.0 0.0347 0.0402 0.0 0.0 0.0424 0.0526 0.0
+L-Glutamine_m+2 0.01 0.0104 0.1482 0.1693 0.009 0.0104 0.1757 0.1919 0.0
+L-Glutamine_m+3 0.0 0.0 0.0371 0.049 0.0 0.0 0.0363 0.043 0.0
+L-Glutamine_m+4 0.0 0.0 0.0263 0.0341 0.0 0.0 0.0268 0.0374 0.0
+L-Glutamine_m+5 0.0 0.0 0.0053 0.007 0.0 0.0 0.0034 0.0078 0.0
+L-Histidine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Histidine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Histidine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Histidine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Histidine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Histidine_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Histidine_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Lactic_acid_m+0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0155 0.0168 0.0173 0.0191 0.0147 0.0135 0.0229 0.0165
+L-Lactic_acid_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0002
+L-Lactic_acid_m+2 0.0115 0.0121 0.0122 0.0117 0.012 0.012 0.0116 0.0113 0.0121 0.012 0.0121 0.012 0.012 0.0121 0.0118 0.0119
+L-Lactic_acid_m+3 0.9885 0.9879 0.9878 0.9883 0.988 0.988 0.9884 0.9887 0.9723 0.9709 0.9704 0.9687 0.9731 0.9742 0.9651 0.9713
+L-Lysine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
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+L-Malic_acid_m+0 1.0 1.0 0.9888 0.9822 1.0 1.0 0.9925 0.9874
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+L-Malic_acid_m+2 0.001 0.0012 0.0086 0.0123 0.0009 0.0009 0.0067 0.0097
+L-Malic_acid_m+3 0.0001 0.0001 0.0033 0.0049 0.0002 0.0001 0.003 0.0038
+L-Malic_acid_m+4 0.0005 0.0005 0.0013 0.0019 0.0002 0.0003 0.0015 0.0013
+L-Methionine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
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+L-Phenylalanine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Phenylalanine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine_m+9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Proline_m+0 0.9717 0.9719 0.9461 0.95 0.9813 0.9779 0.9602 0.9617 0.9939 0.9872 0.9545 1.0 1.0 1.0 0.9869 1.0
+L-Proline_m+1 0.0296 0.0306 0.0279 0.0284 0.0208 0.0244 0.0167 0.0061 0.0076 0.0147 0.0488 0.0 0.0 0.0 0.0149 0.0013
+L-Proline_m+2 0.0 0.0 0.0248 0.0213 0.0 0.0 0.0214 0.0302 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Proline_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001 0.0 0.0 0.0001 0.0 0.0 0.0 0.0 0.0
+L-Proline_m+4 0.0 0.0 0.0021 0.0011 0.0 0.0 0.0025 0.0009 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Proline_m+5 0.0012 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Serine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Serine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Serine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Serine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Threonine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Threonine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Threonine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Threonine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Threonine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Tryptophan_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+10 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+11 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan_m+9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Tyrosine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+2 0.0004 0.0 0.0004 0.0006 0.0004 0.0004 0.0006 0.0005 0.0008 0.0007 0.0005 0.0005 0.0009 0.0008 0.0003 0.0006
+L-Tyrosine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine_m+9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Valine_m+0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
+L-Valine_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Valine_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Valine_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Valine_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Valine_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Oxoglutaric_acid_m+0
+Oxoglutaric_acid_m+1
+Oxoglutaric_acid_m+2
+Oxoglutaric_acid_m+3
+Oxoglutaric_acid_m+4
+Oxoglutaric_acid_m+5
+Phosphoenolpyruvic_acid_m+0
+Phosphoenolpyruvic_acid_m+1
+Phosphoenolpyruvic_acid_m+2
+Phosphoenolpyruvic_acid_m+3
+Pyruvic_acid_m+0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 0.9974 0.9982 1.0 1.0 0.997 0.9964
+Pyruvic_acid_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Pyruvic_acid_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Pyruvic_acid_m+3 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0004 0.0003 0.0031 0.0033 0.0005 0.0005 0.004 0.0039
+Succinic_acid_m+0
+Succinic_acid_m+1
+Succinic_acid_m+2
+Succinic_acid_m+3
+Succinic_acid_m+4
+cis-Aconitic_acid_m+0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+cis-Aconitic_acid_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+cis-Aconitic_acid_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+cis-Aconitic_acid_m+3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+cis-Aconitic_acid_m+4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+cis-Aconitic_acid_m+5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+cis-Aconitic_acid_m+6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
diff -r 000000000000 -r 3cb0128a59a6 test-data/IsotopologuesAbs.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/IsotopologuesAbs.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,273 @@
+ID T0_A_1 T0_A_2 T24_A_1 T24_A_2
+2_3-PG_m+0 206171.4626 285834.0353 36413.27637 27367.17784
+2_3-PG_m+1 0.0 0.0 0.0 0.0
+2_3-PG_m+2 133780.182 161461.2364 182631.3947 132170.3807
+2_3-PG_m+3 8358749.348 10271010.45 10505228.3 8376820.028
+2-OHGLu_m+0 5550339.322 6072872.833 3855047.791 3216178.72
+2-OHGLu_m+1 0.0 0.0 0.0 0.0
+2-OHGLu_m+2 62163.30727 108839.8963 3114533.603 2691689.195
+2-OHGLu_m+3 33950.03875 57015.80123 964673.6406 804919.6602
+2-OHGLu_m+4 31513.15643 43506.47502 5436469.924 4706821.45
+2-OHGLu_m+5 27688.74195 43567.73063 2769721.539 2302254.26
+6-PG_m+0 309932.3475 342540.1698 101608.1805 84940.35902
+6-PG_m+1 0.0 0.0 0.0 0.0
+6-PG_m+2 0.0 0.0 0.0 0.0
+6-PG_m+3 7664.136895 8906.391308 0.0 0.0
+6-PG_m+4 11950.01113 11674.22491 45346.04708 36334.93958
+6-PG_m+5 520904.6672 608128.1002 2390706.721 1802278.633
+6-PG_m+6 7423820.948 8341569.748 15231875.3 12525321.98
+a-KG_m+0 441807.2042 612669.4773 1476617.063 1056307.521
+a-KG_m+1 6581.125045 12456.03716 77677.31383 46821.38405
+a-KG_m+2 70778.42058 118643.5176 1907292.33 1596531.466
+a-KG_m+3 22143.37798 32170.99354 623361.4049 483118.3355
+a-KG_m+4 21225.1587 33085.30969 3267732.931 2762185.304
+a-KG_m+5 0.0 0.0 1721462.381 1381372.254
+Cit_m+0 3639184.111 3835186.021 3350676.17 2780310.907
+Cit_m+1 0.0 5642.249156 206041.2034 167996.5509
+Cit_m+2 834839.4782 924585.3381 3316645.42 3032109.913
+Cit_m+3 889802.9149 1013932.124 1512552.578 1309751.157
+Cit_m+4 215534.0325 232187.4598 4401035.422 3925133.167
+Cit_m+5 520405.0021 605895.3614 4298813.787 3745478.97
+Cit_m+6 4310.989009 4779.143302 276946.1261 138777.7634
+Fru6P_m+0 170520.7743 166316.6562 0.0 0.0
+Fru6P_m+1 0.0 0.0 0.0 0.0
+Fru6P_m+2 0.0 0.0 0.0 0.0
+Fru6P_m+3 25916.65274 23462.35397 3.57e-11 9.08e-12
+Fru6P_m+4 0.0 0.0 0.0 0.0
+Fru6P_m+5 130538.1956 140929.0743 149826.4473 68739.12792
+Fru6P_m+6 4471792.31 4182525.57 4688103.748 3221598.091
+FruBP_m+0 187489.9969 181644.3962 12286.87822 8501.84168
+FruBP_m+1 0.0 0.0 0.0 0.0
+FruBP_m+2 0.0 865.41032 0.0 0.0
+FruBP_m+3 863328.265 786930.0625 18352.02563 15569.33664
+FruBP_m+4 14882.67759 14776.22268 11290.95556 8166.814379
+FruBP_m+5 2184204.485 2008413.688 814923.9887 615276.2002
+FruBP_m+6 35389053.16 32934285.52 15062267.58 12095394.62
+Fru1P_m+0 3269098.651 3582721.998 0.0 0.0
+Fru1P_m+1 0.0 0.0 79227.74785 60896.74846
+Fru1P_m+2 0.0 0.0 0.0 0.0
+Fru1P_m+3 72494.90812 78737.83772 0.0 0.0
+Fru1P_m+4 0.0 0.0 0.0 0.0
+Fru1P_m+5 180110.7695 192583.6675 262258.5296 217637.4606
+Fru1P_m+6 5127805.073 5367103.323 6922044.436 6104407.335
+Fum_m+0 607669.8452 1025669.59 1068017.927 985779.3926
+Fum_m+1 5817.345549 30173.77921 21432.82565 74299.66462
+Fum_m+2 27633.8473 58570.49985 432417.9707 341705.372
+Fum_m+3 208813.5466 217518.9924 970861.002 559981.3751
+Fum_m+4 0.0 0.0 44042.04373 40619.72384
+Glc6P_m+0 0.0 0.0 0.0 0.0
+Glc6P_m+1 0.0 0.0 0.0 0.0
+Glc6P_m+2 0.0 0.0 0.0 0.0
+Glc6P_m+3 8.24e-12 8.08e-12 5.9e-12 6.97e-12
+Glc6P_m+4 0.0 0.0 0.0 0.0
+Glc6P_m+5 42042.82428 43361.96496 71279.12038 48538.16956
+Glc6P_m+6 1329430.474 1374496.425 2307190.144 1518075.712
+Gly3P_m+0 2208557.849 1383928.659 1719572.044 627381.8726
+Gly3P_m+1 0.0 0.0 0.0 0.0
+Gly3P_m+2 70974.99235 88351.64619 603790.3679 532317.0977
+Gly3P_m+3 0.0 0.0 0.0 0.0
+IsoCit_m+0 615656.0816 694840.0737 356838.4489 239288.8488
+IsoCit_m+1 0.0 0.0 0.0 1292.808105
+IsoCit_m+2 27759.10468 20289.42943 197334.5792 166709.5901
+IsoCit_m+3 22115.86576 27343.21092 56495.29875 54485.9662
+IsoCit_m+4 10599.87698 6702.555462 331288.9614 288846.3519
+IsoCit_m+5 10620.86278 16362.23118 231670.8264 207602.8573
+IsoCit_m+6 0.0 0.0 0.0 0.0
+Mal_m+0 9730217.863 14206692.82 10222666.12 11005711.47
+Mal_m+1 611545.6082 1270294.531 524640.3452 1318049.312
+Mal_m+2 934087.7991 1318162.84 6169579.342 5554307.727
+Mal_m+3 4941880.581 4769440.201 12963862.49 9831574.119
+Mal_m+4 141647.6995 131524.9149 1099087.155 773745.4886
+P5P_m+0 218078.021 271462.4692 96205.24834 39240.24465
+P5P_m+1 0.0 0.0 0.0 0.0
+P5P_m+2 9713.961507 16557.16712 0.0 0.0
+P5P_m+3 34910.23315 42947.91039 0.0 0.0
+P5P_m+4 32122.94274 41215.67497 96686.04899 62012.38259
+P5P_m+5 1327401.094 1729596.404 3849605.596 2643890.256
+PEP_m+0 20704.44837 20991.60522 6729.125767 6656.833513
+PEP_m+1 0.0 0.0 0.0 0.0
+PEP_m+2 0.0 5156.704798 11562.70376 0.0
+PEP_m+3 351855.9546 363001.253 883254.6337 294039.6739
+PRPP_m+0 240307.9724 94419.96817 20625.63365 5677.690959
+PRPP_m+1 0.0 0.0 0.0 0.0
+PRPP_m+2 33935.7888 16453.46077 0.0 0.0
+PRPP_m+3 66922.46682 27652.89975 6789.716404 0.0
+PRPP_m+4 74345.38084 31288.76268 120553.9119 28695.31664
+PRPP_m+5 2849862.695 1233360.694 4537619.937 1093528.098
+Pyr_m+0 5784203.934 3548387.502 5071197.188 3240821.548
+Pyr_m+1 0.0 0.0 0.0 4493.800984
+Pyr_m+2 84873.9688 96075.80865 219686.8844 156491.6574
+Pyr_m+3 2203526.765 1773108.875 14123719.9 7171142.753
+Rib1P_m+0 438200.4831 459714.6738 378810.7814 210369.2247
+Rib1P_m+1 0.0 0.0 0.0 0.0
+Rib1P_m+2 0.0 0.0 0.0 0.0
+Rib1P_m+3 0.0 0.0 0.0 0.0
+Rib1P_m+4 0.0 0.0 12711.54787 8359.719623
+Rib1P_m+5 68731.01684 55603.15905 667235.2171 381480.4707
+Sed7P_m+0 221184.2535 232408.5187 57379.30881 32194.29261
+Sed7P_m+1 0.0 0.0 0.0 0.0
+Sed7P_m+2 0.0 0.0 18722.60193 6477.474026
+Sed7P_m+3 0.0 0.0 0.0 0.0
+Sed7P_m+4 0.0 0.0 0.0 0.0
+Sed7P_m+5 6310.163901 0.0 19823.5568 13901.42014
+Sed7P_m+6 7678.788715 7027.085193 166187.8793 130761.6727
+Sed7P_m+7 170277.8208 165197.0782 3994202.791 3127804.714
+Suc_m+0 13051993.56 18213100.46 8374946.742 9852083.212
+Suc_m+1 1638517.454 2690807.607 2037824.247 2984827.25
+Suc_m+2 1341092.445 2480079.663 2264715.439 3367051.992
+Suc_m+3 403129.2225 1109933.718 866549.489 1596839.948
+Suc_m+4 261964.5659 466252.938 1886566.787 2112342.935
+ADP_m+0 33772719.75 37390769.1 18807403.22 16218349.37
+ADP_m+1 0.0 0.0 0.0 0.0
+ADP_m+10 0.0 0.0 0.0 0.0
+ADP_m+2 0.0 0.0 0.0 0.0
+ADP_m+3 0.0 0.0 28696.76946 26323.65255
+ADP_m+4 1206.212347 7156.606621 433179.4056 387751.1824
+ADP_m+5 240088.7378 278611.9638 12641401.04 10962619.0
+ADP_m+6 11154.40973 14862.68975 3731048.088 3169586.948
+ADP_m+7 0.0 0.0 1662423.063 1409076.35
+ADP_m+8 0.0 0.0 419453.4905 345577.5753
+ADP_m+9 0.0 0.0 0.0 0.0
+AMP_m+0 9565403.92 9556049.635 4215007.449 2867917.528
+AMP_m+1 0.0 0.0 0.0 0.0
+AMP_m+10 0.0 0.0 0.0 0.0
+AMP_m+2 0.0 0.0 0.0 0.0
+AMP_m+3 0.0 0.0 0.0 0.0
+AMP_m+4 0.0 0.0 74933.7383 51548.59081
+AMP_m+5 0.0 0.0 2403587.401 1583684.758
+AMP_m+6 0.0 0.0 467555.4391 334668.4177
+AMP_m+7 0.0 0.0 177242.552 128272.722
+AMP_m+8 0.0 0.0 67356.78372 34651.85608
+AMP_m+9 0.0 0.0 0.0 0.0
+ATP_m+0 41259759.32 28161108.62 22248879.82 12578333.48
+ATP_m+1 0.0 0.0 0.0 0.0
+ATP_m+10 0.0 0.0 0.0 0.0
+ATP_m+2 0.0 0.0 0.0 0.0
+ATP_m+3 0.0 0.0 14252.78561 9886.015715
+ATP_m+4 0.0 0.0 407193.2501 218668.0257
+ATP_m+5 262974.4452 162077.355 14678662.66 8372213.582
+ATP_m+6 15669.85396 10686.99299 4272347.48 2332148.989
+ATP_m+7 2694.552746 0.0 1812518.822 925644.0631
+ATP_m+8 0.0 0.0 348923.5778 176686.6404
+ATP_m+9 0.0 0.0 0.0 0.0
+CDP_m+0 3658703.167 4549519.711 2235716.774 1963869.99
+CDP_m+1 0.0 0.0 0.0 0.0
+CDP_m+2 0.0 0.0 0.0 0.0
+CDP_m+3 0.0 0.0 0.0 0.0
+CDP_m+4 0.0 0.0 2826.161937 0.0
+CDP_m+5 0.0 0.0 118954.1319 97142.80976
+CDP_m+6 0.0 0.0 25475.17034 22205.67456
+CDP_m+7 0.0 0.0 290103.1056 256028.6686
+CDP_m+8 0.0 0.0 109187.3827 94515.12474
+CDP_m+9 0.0 0.0 0.0 0.0
+CMP_m+0 2104346.331 1898991.26 1072793.512 587966.0884
+CMP_m+1 0.0 0.0 0.0 0.0
+CMP_m+2 0.0 0.0 0.0 0.0
+CMP_m+3 0.0 0.0 0.0 0.0
+CMP_m+4 0.0 0.0 0.0 0.0
+CMP_m+5 0.0 0.0 40250.87929 33426.99119
+CMP_m+6 0.0 0.0 0.0 0.0
+CMP_m+7 0.0 0.0 100308.7761 69619.41398
+CMP_m+8 0.0 0.0 47696.63317 25858.58434
+CMP_m+9 0.0 0.0 0.0 0.0
+CTP_m+0 11009149.04 9279476.88 7471322.728 5103831.891
+CTP_m+1 0.0 0.0 0.0 0.0
+CTP_m+2 0.0 0.0 0.0 0.0
+CTP_m+3 0.0 0.0 0.0 0.0
+CTP_m+4 0.0 0.0 19274.01577 11147.44144
+CTP_m+5 0.0 0.0 489687.1049 305459.3266
+CTP_m+6 0.0 0.0 85376.39825 55686.87115
+CTP_m+7 0.0 0.0 1342466.718 858189.1445
+CTP_m+8 0.0 0.0 484525.4007 295847.4165
+CTP_m+9 0.0 0.0 0.0 0.0
+GDP_m+0 8802274.304 9244967.622 3535320.944 2693122.195
+GDP_m+1 0.0 0.0 0.0 0.0
+GDP_m+10 0.0 0.0 0.0 0.0
+GDP_m+2 0.0 0.0 0.0 0.0
+GDP_m+3 0.0 231.6738731 15161.24076 11686.60161
+GDP_m+4 0.0 0.0 147748.6866 117848.1387
+GDP_m+5 313949.6391 359309.6075 5359634.521 3994605.075
+GDP_m+6 7587.460999 14265.94048 662930.8453 460725.0348
+GDP_m+7 0.0 0.0 168850.4067 123092.7414
+GDP_m+8 0.0 0.0 59385.20438 47664.9378
+GDP_m+9 0.0 0.0 0.0 0.0
+GMP_m+0 1025164.39 963517.4085 391382.9273 254251.6163
+GMP_m+1 0.0 0.0 0.0 0.0
+GMP_m+10 0.0 0.0 0.0 0.0
+GMP_m+2 0.0 0.0 0.0 0.0
+GMP_m+3 0.0 0.0 0.0 0.0
+GMP_m+4 0.0 0.0 11993.58563 8843.49158
+GMP_m+5 15679.58418 20288.41574 521715.5958 336080.3616
+GMP_m+6 0.0 0.0 30358.60378 25080.89579
+GMP_m+7 0.0 0.0 0.0 0.0
+GMP_m+8 0.0 0.0 0.0 0.0
+GMP_m+9 0.0 0.0 0.0 0.0
+GTP_m+0 12399314.41 8434826.263 4201465.761 1729537.207
+GTP_m+1 0.0 0.0 0.0 0.0
+GTP_m+10 0.0 0.0 0.0 0.0
+GTP_m+2 0.0 0.0 0.0 0.0
+GTP_m+3 0.0 0.0 0.0 0.0
+GTP_m+4 13922.40107 9049.86896 169059.8434 70725.93719
+GTP_m+5 425540.5333 275295.1407 6548795.468 2782073.874
+GTP_m+6 7582.866908 4884.376813 683935.7446 189448.0329
+GTP_m+7 0.0 0.0 171898.6028 59847.51587
+GTP_m+8 0.0 0.0 62986.90596 30965.56731
+GTP_m+9 0.0 0.0 0.0 0.0
+UDP_m+0 17738999.25 20258162.45 8751096.309 7995093.075
+UDP_m+1 0.0 0.0 0.0 0.0
+UDP_m+2 0.0 0.0 0.0 0.0
+UDP_m+3 20544.6512 34452.57256 43224.27853 41143.60131
+UDP_m+4 22500.88887 25127.19412 125149.1629 123796.094
+UDP_m+5 573736.6815 730933.5752 4653563.201 4351388.195
+UDP_m+6 39416.39887 44700.42112 774927.6673 774837.5878
+UDP_m+7 480092.1692 646545.4959 8642193.246 8184232.418
+UDP_m+8 220105.1583 301929.2528 3949469.688 3723111.105
+UDP_m+9 0.0 0.0 0.0 0.0
+UMP_m+0 28673512.42 27391998.65 10092857.54 7472639.169
+UMP_m+1 0.0 0.0 0.0 0.0
+UMP_m+2 0.0 0.0 0.0 0.0
+UMP_m+3 0.0 0.0 45292.19686 34155.08191
+UMP_m+4 8137.574403 8002.531126 148899.2558 113794.5688
+UMP_m+5 176272.0407 186757.4143 5190696.222 3892543.973
+UMP_m+6 21211.0163 20814.63941 938686.0928 648974.0373
+UMP_m+7 160911.5657 163098.8281 9992123.995 7657497.326
+UMP_m+8 73699.12901 74398.55786 4662902.068 3455024.933
+UMP_m+9 0.0 0.0 0.0 0.0
+UTP_m+0 34933090.28 30320273.24 13874447.33 9822895.553
+UTP_m+1 0.0 0.0 0.0 0.0
+UTP_m+2 0.0 0.0 0.0 0.0
+UTP_m+3 54733.65501 41258.5751 50791.52719 38104.0243
+UTP_m+4 41284.50449 38339.12847 196161.81 145305.8033
+UTP_m+5 1149250.73 1003525.438 7110363.401 5132543.055
+UTP_m+6 84596.80778 80341.47212 1285331.847 872324.617
+UTP_m+7 1134480.491 1007787.685 13260305.79 9679706.825
+UTP_m+8 507051.5787 456134.4938 6150890.407 4346718.954
+UTP_m+9 0.0 0.0 0.0 0.0
+Glutamate_m+0 4373775.126 9579719.158 8570247.359 8038304.389
+Glutamate_m+1 102280.3987 132063.0331 518730.5369 125344.8429
+Glutamate_m+2 2996893.789 4821310.693 11294934.44 10230644.51
+Glutamate_m+3 0.0 0.0 0.0 0.0
+Glutamate_m+4 869073.5251 1921098.995 17463505.2 15504153.16
+Glutamate_m+5 300034.0038 695074.3312 9398136.247 8402951.134
+Alanine_m+0 21089516.4577135 19744888.5846368 24358244.7957967 22142620.8021233
+Alanine_m+1 0.0 0.0 0.0 125116.568401705
+Alanine_m+2 0.0 127112.317623622 2823646.86691813 2755169.07580148
+Alanine_m+3 5344152.77652686 9885275.63995509 86949664.3619863 80281311.1908994
+Aspartate_m+0 2508320.60314072 16249593.3336013 12558492.2699028 21649634.1645916
+Aspartate_m+1 0.0 0.0 0.0 345790.674931823
+Aspartate_m+2 293896.878516743 867836.953363095 2456161.54280634 2408829.36195787
+Aspartate_m+3 1351382.98984969 6275157.18848666 4744550.04755052 3904754.8806012
+Aspartate_m+4 0.0 167429.070833514 719899.409367064 333675.540081126
+Glutamine_m+0 8591809.84097918 26274341.0632284 12774710.7633531 10289593.3087746
+Glutamine_m+1 0.0 0.0 0.0 0.0
+Glutamine_m+2 3368708.34323401 11391045.5034577 6357795.67585396 4269578.49519186
+Glutamine_m+3 1410767.83420093 4427478.41968074 2332494.56984921 1643011.95455286
+Glutamine_m+4 1260954.68680199 4496714.56579442 9364106.32603213 6724620.59315617
+Glutamine_m+5 759078.910255353 2524045.07333924 4885691.13888485 3165983.42813674
+Glycine_m+0 351385748.144003 288508872.183558 539990286.990539 434522921.675196
+Glycine_m+1 0.0 0.0 0.0 1037743.83817362
+Glycine_m+2 3379536.20780698 4260751.30313178 34318845.5323041 32711304.0440702
+Serine_m+0 767551134.703101 1401631648.95252 1755940589.92104 1586811859.18687
+Serine_m+1 0.0 5656551.64155338 100669598.509621 77667337.6864193
+Serine_m+2 2601803.97703171 6980913.62083828 60096361.4698284 49045099.5083873
+Serine_m+3 3560033.88821059 9251135.34864081 48679171.1326257 40470373.2459848
diff -r 000000000000 -r 3cb0128a59a6 test-data/IsotopologuesProp.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/IsotopologuesProp.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,273 @@
+ID T0_A_1 T0_A_2 T24_A_1 T24_A_2
+2_3-PG_m+0 0.023701408 0.026667837 0.003395407 0.003205955
+2_3-PG_m+1 0.0 0.0 0.0 0.0
+2_3-PG_m+2 0.015379329 0.015064063 0.017029723 0.015483229
+2_3-PG_m+3 0.960919263 0.958268099 0.97957487 0.981310816
+2-OHGLu_m+0 0.972778716 0.960016157 0.238843937 0.234383527
+2-OHGLu_m+1 0.0 0.0 0.0 0.0
+2-OHGLu_m+2 0.010895035 0.017205705 0.192964526 0.196160619
+2-OHGLu_m+3 0.005950244 0.009013212 0.059767469 0.058659647
+2-OHGLu_m+4 0.005523145 0.006877621 0.336822772 0.343016204
+2-OHGLu_m+5 0.00485286 0.006887305 0.171601296 0.167780003
+6-PG_m+0 0.037457355 0.036781579 0.005718111 0.005878683
+6-PG_m+1 0.0 0.0 0.0 0.0
+6-PG_m+2 0.0 0.0 0.0 0.0
+6-PG_m+3 0.000926261 0.000956358 0.0 0.0
+6-PG_m+4 0.001444237 0.001253565 0.002551898 0.002514724
+6-PG_m+5 0.062954742 0.065300112 0.134539624 0.124734868
+6-PG_m+6 0.897217405 0.895708386 0.857190367 0.866871725
+a-KG_m+0 0.785385761 0.757293314 0.162727984 0.144179503
+a-KG_m+1 0.011699044 0.01539635 0.008560292 0.006390832
+a-KG_m+2 0.12582041 0.146649941 0.210189793 0.217916761
+a-KG_m+3 0.039363536 0.039765125 0.068696446 0.065942692
+a-KG_m+4 0.037731249 0.04089527 0.360114754 0.377021366
+a-KG_m+5 0.0 0.0 0.189710731 0.188548847
+Cit_m+0 0.596189136 0.579140099 0.192981167 0.184131935
+Cit_m+1 0.0 0.000852019 0.01186688 0.011125925
+Cit_m+2 0.136767531 0.139618898 0.191021176 0.200807853
+Cit_m+3 0.145771913 0.153110891 0.087115002 0.086741024
+Cit_m+4 0.035309851 0.035061942 0.253476286 0.259950196
+Cit_m+5 0.085255321 0.091494467 0.247588862 0.248052219
+Cit_m+6 0.000706248 0.000721684 0.015950627 0.009190849
+Fru6P_m+0 0.035534282 0.036850885 0.0 0.0
+Fru6P_m+1 0.0 0.0 0.0 0.0
+Fru6P_m+2 0.0 0.0 0.0 0.0
+Fru6P_m+3 0.005400689 0.005198568 7.38e-18 2.76e-18
+Fru6P_m+4 0.0 0.0 0.0 0.0
+Fru6P_m+5 0.02720244 0.031225743 0.030969121 0.020891211
+Fru6P_m+6 0.931862589 0.926724803 0.969030879 0.979108789
+FruBP_m+0 0.004852356 0.005055942 0.000771831 0.000667182
+FruBP_m+1 0.0 0.0 0.0 0.0
+FruBP_m+2 0.0 2.41e-05 0.0 0.0
+FruBP_m+3 0.022343466 0.021903636 0.001152829 0.001221804
+FruBP_m+4 0.000385173 0.000411286 0.00070927 0.000640891
+FruBP_m+5 0.056528555 0.055902759 0.051191518 0.048283811
+FruBP_m+6 0.91589045 0.91670229 0.946174552 0.949186312
+Fru1P_m+0 0.377951916 0.388533234 0.0 0.0
+Fru1P_m+1 0.0 0.0 0.010907608 0.009540546
+Fru1P_m+2 0.0 0.0 0.0 0.0
+Fru1P_m+3 0.00838139 0.008538834 0.0 0.0
+Fru1P_m+4 0.0 0.0 0.0 0.0
+Fru1P_m+5 0.020823235 0.020885002 0.036106205 0.034096734
+Fru1P_m+6 0.592843459 0.582042931 0.952986187 0.95636272
+Fum_m+0 0.714960723 0.770061029 0.42101459 0.492302496
+Fum_m+1 0.006844463 0.022654129 0.008448858 0.037105574
+Fum_m+2 0.032512911 0.043974063 0.170459943 0.170649142
+Fum_m+3 0.245681903 0.163310778 0.382715156 0.279657123
+Fum_m+4 0.0 0.0 0.017361453 0.020285666
+Glc6P_m+0 0.0 0.0 0.0 0.0
+Glc6P_m+1 0.0 0.0 0.0 0.0
+Glc6P_m+2 0.0 0.0 0.0 0.0
+Glc6P_m+3 6.01e-18 5.7e-18 2.48e-18 4.45e-18
+Glc6P_m+4 0.0 0.0 0.0 0.0
+Glc6P_m+5 0.030655226 0.030582719 0.029968485 0.030982854
+Glc6P_m+6 0.969344774 0.969417281 0.970031515 0.969017146
+Gly3P_m+0 0.968864238 0.939989929 0.740122176 0.540986832
+Gly3P_m+1 0.0 0.0 0.0 0.0
+Gly3P_m+2 0.031135762 0.060010071 0.259877824 0.459013168
+Gly3P_m+3 0.0 0.0 0.0 0.0
+IsoCit_m+0 0.896475392 0.907649949 0.304047291 0.24972057
+IsoCit_m+1 0.0 0.0 0.0 0.001349168
+IsoCit_m+2 0.04042087 0.026503508 0.168140637 0.173977242
+IsoCit_m+3 0.032203579 0.035717664 0.048137309 0.056861265
+IsoCit_m+4 0.015434801 0.008755359 0.282277629 0.301438517
+IsoCit_m+5 0.015465359 0.02137352 0.197397134 0.216653238
+IsoCit_m+6 0.0 0.0 0.0 0.0
+Mal_m+0 0.59477915 0.654803527 0.329978064 0.386390531
+Mal_m+1 0.037381956 0.0585494 0.016934898 0.046274316
+Mal_m+2 0.057097997 0.060755708 0.199148228 0.195001652
+Mal_m+3 0.302082397 0.219829224 0.418461309 0.345168703
+Mal_m+4 0.008658501 0.006062141 0.035477501 0.027164798
+P5P_m+0 0.134431323 0.129158388 0.023798472 0.014294427
+P5P_m+1 0.0 0.0 0.0 0.0
+P5P_m+2 0.005988044 0.007877689 0.0 0.0
+P5P_m+3 0.021519953 0.020434069 0.0 0.0
+P5P_m+4 0.019801765 0.019609894 0.023917408 0.022589856
+P5P_m+5 0.818258916 0.822919959 0.95228412 0.963115717
+PEP_m+0 0.0555734 0.053942256 0.007463981 0.022138047
+PEP_m+1 0.0 0.0 0.0 0.0
+PEP_m+2 0.0 0.013251216 0.012825411 0.0
+PEP_m+3 0.9444266 0.932806529 0.979710608 0.977861953
+PRPP_m+0 0.07359278 0.067290192 0.00440193 0.005033855
+PRPP_m+1 0.0 0.0 0.0 0.0
+PRPP_m+2 0.010392618 0.011725873 0.0 0.0
+PRPP_m+3 0.020494578 0.019707367 0.001449064 0.0
+PRPP_m+4 0.022767797 0.022298534 0.025728656 0.025441341
+PRPP_m+5 0.872752227 0.878978035 0.968420351 0.969524804
+Pyr_m+0 0.716522631 0.654977429 0.261205286 0.306520093
+Pyr_m+1 0.0 0.0 0.0 0.000425028
+Pyr_m+2 0.010513827 0.017734108 0.011315548 0.014801135
+Pyr_m+3 0.272963542 0.327288463 0.727479166 0.678253743
+Rib1P_m+0 0.864417546 0.892099292 0.357788034 0.350493044
+Rib1P_m+1 0.0 0.0 0.0 0.0
+Rib1P_m+2 0.0 0.0 0.0 0.0
+Rib1P_m+3 0.0 0.0 0.0 0.0
+Rib1P_m+4 0.0 0.0 0.012006099 0.013928005
+Rib1P_m+5 0.135582454 0.107900708 0.630205867 0.635578952
+Sed7P_m+0 0.545526436 0.574369123 0.013480979 0.009723025
+Sed7P_m+1 0.0 0.0 0.0 0.0
+Sed7P_m+2 0.0 0.0 0.004398781 0.001956267
+Sed7P_m+3 0.0 0.0 0.0 0.0
+Sed7P_m+4 0.0 0.0 0.0 0.0
+Sed7P_m+5 0.01556332 0.0 0.004657445 0.004198379
+Sed7P_m+6 0.018938881 0.017366578 0.039045004 0.039491441
+Sed7P_m+7 0.419971364 0.408264299 0.938417792 0.944630888
+Suc_m+0 0.781711099 0.729686427 0.542749166 0.49475274
+Suc_m+1 0.098134226 0.107804039 0.132063814 0.149892305
+Suc_m+2 0.080320822 0.099361472 0.146767789 0.169086899
+Suc_m+3 0.024144249 0.044468188 0.056157851 0.080190242
+Suc_m+4 0.015689604 0.018679875 0.12226138 0.106077814
+ADP_m+0 0.992580511 0.992023877 0.49855795 0.49873021
+ADP_m+1 0.0 0.0 0.0 0.0
+ADP_m+10 0.0 0.0 0.0 0.0
+ADP_m+2 0.0 0.0 0.0 0.0
+ADP_m+3 0.0 0.0 0.000760711 0.000809478
+ADP_m+4 3.55e-05 0.000189874 0.01148298 0.011923731
+ADP_m+5 0.00705621 0.007391924 0.335105858 0.337111327
+ADP_m+6 0.000327828 0.000394326 0.098904866 0.097467919
+ADP_m+7 0.0 0.0 0.04406851 0.043330485
+ADP_m+8 0.0 0.0 0.011119125 0.010626851
+ADP_m+9 0.0 0.0 0.0 0.0
+AMP_m+0 1.0 1.0 0.569158475 0.573498184
+AMP_m+1 0.0 0.0 0.0 0.0
+AMP_m+10 0.0 0.0 0.0 0.0
+AMP_m+2 0.0 0.0 0.0 0.0
+AMP_m+3 0.0 0.0 0.0 0.0
+AMP_m+4 0.0 0.0 0.01011841 0.010308185
+AMP_m+5 0.0 0.0 0.324559839 0.316689836
+AMP_m+6 0.0 0.0 0.063134679 0.066923727
+AMP_m+7 0.0 0.0 0.023933315 0.025650728
+AMP_m+8 0.0 0.0 0.009095283 0.00692934
+AMP_m+9 0.0 0.0 0.0 0.0
+ATP_m+0 0.993227458 0.993902551 0.508165097 0.511032246
+ATP_m+1 0.0 0.0 0.0 0.0
+ATP_m+10 0.0 0.0 0.0 0.0
+ATP_m+2 0.0 0.0 0.0 0.0
+ATP_m+3 0.0 0.0 0.000325534 0.000401649
+ATP_m+4 0.0 0.0 0.009300306 0.00888404
+ATP_m+5 0.006330464 0.005720268 0.335261105 0.340146103
+ATP_m+6 0.000377213 0.000377181 0.097580547 0.094750496
+ATP_m+7 6.49e-05 0.0 0.041397985 0.037607046
+ATP_m+8 0.0 0.0 0.007969425 0.007178421
+ATP_m+9 0.0 0.0 0.0 0.0
+CDP_m+0 1.0 1.0 0.803560624 0.806927618
+CDP_m+1 0.0 0.0 0.0 0.0
+CDP_m+2 0.0 0.0 0.0 0.0
+CDP_m+3 0.0 0.0 0.0 0.0
+CDP_m+4 0.0 0.0 0.001015778 0.0
+CDP_m+5 0.0 0.0 0.042754457 0.039914667
+CDP_m+6 0.0 0.0 0.009156278 0.009124011
+CDP_m+7 0.0 0.0 0.104268768 0.105198717
+CDP_m+8 0.0 0.0 0.039244095 0.038834986
+CDP_m+9 0.0 0.0 0.0 0.0
+CMP_m+0 1.0 1.0 0.850714628 0.820183861
+CMP_m+1 0.0 0.0 0.0 0.0
+CMP_m+2 0.0 0.0 0.0 0.0
+CMP_m+3 0.0 0.0 0.0 0.0
+CMP_m+4 0.0 0.0 0.0 0.0
+CMP_m+5 0.0 0.0 0.031918549 0.046629014
+CMP_m+6 0.0 0.0 0.0 0.0
+CMP_m+7 0.0 0.0 0.079543866 0.097115669
+CMP_m+8 0.0 0.0 0.037822958 0.036071457
+CMP_m+9 0.0 0.0 0.0 0.0
+CTP_m+0 1.0 1.0 0.755239591 0.769789912
+CTP_m+1 0.0 0.0 0.0 0.0
+CTP_m+2 0.0 0.0 0.0 0.0
+CTP_m+3 0.0 0.0 0.0 0.0
+CTP_m+4 0.0 0.0 0.001948316 0.001681323
+CTP_m+5 0.0 0.0 0.049500082 0.04607117
+CTP_m+6 0.0 0.0 0.008630284 0.008399021
+CTP_m+7 0.0 0.0 0.135703416 0.129437129
+CTP_m+8 0.0 0.0 0.048978311 0.044621446
+CTP_m+9 0.0 0.0 0.0 0.0
+GDP_m+0 0.964758467 0.961137751 0.355343213 0.361553832
+GDP_m+1 0.0 0.0 0.0 0.0
+GDP_m+10 0.0 0.0 0.0 0.0
+GDP_m+2 0.0 0.0 0.0 0.0
+GDP_m+3 0.0 2.41e-05 0.001523891 0.001568936
+GDP_m+4 0.0 0.0 0.014850559 0.015821208
+GDP_m+5 0.034409922 0.037355028 0.538709153 0.53627896
+GDP_m+6 0.000831611 0.001483135 0.066632699 0.061852708
+GDP_m+7 0.0 0.0 0.016971541 0.0165253
+GDP_m+8 0.0 0.0 0.005968943 0.006399056
+GDP_m+9 0.0 0.0 0.0 0.0
+GMP_m+0 0.984935702 0.979377622 0.409631729 0.407287183
+GMP_m+1 0.0 0.0 0.0 0.0
+GMP_m+10 0.0 0.0 0.0 0.0
+GMP_m+2 0.0 0.0 0.0 0.0
+GMP_m+3 0.0 0.0 0.0 0.0
+GMP_m+4 0.0 0.0 0.012552804 0.014166442
+GMP_m+5 0.015064298 0.020622378 0.546041349 0.538369139
+GMP_m+6 0.0 0.0 0.031774118 0.040177237
+GMP_m+7 0.0 0.0 0.0 0.0
+GMP_m+8 0.0 0.0 0.0 0.0
+GMP_m+9 0.0 0.0 0.0 0.0
+GTP_m+0 0.965200586 0.966846912 0.354909212 0.355681707
+GTP_m+1 0.0 0.0 0.0 0.0
+GTP_m+10 0.0 0.0 0.0 0.0
+GTP_m+2 0.0 0.0 0.0 0.0
+GTP_m+3 0.0 0.0 0.0 0.0
+GTP_m+4 0.001083762 0.001037347 0.014280944 0.014544886
+GTP_m+5 0.033125378 0.031555867 0.553194521 0.572137322
+GTP_m+6 0.000590274 0.000559875 0.057773908 0.038960249
+GTP_m+7 0.0 0.0 0.014520741 0.012307724
+GTP_m+8 0.0 0.0 0.005320675 0.006368112
+GTP_m+9 0.0 0.0 0.0 0.0
+UDP_m+0 0.92896738 0.91907719 0.324841076 0.317346168
+UDP_m+1 0.0 0.0 0.0 0.0
+UDP_m+2 0.0 0.0 0.0 0.0
+UDP_m+3 0.001075896 0.001563053 0.001604487 0.001633097
+UDP_m+4 0.001178341 0.001139977 0.004645542 0.004913791
+UDP_m+5 0.030045813 0.03316117 0.172740469 0.172717985
+UDP_m+6 0.002064183 0.002027979 0.028765349 0.030755332
+UDP_m+7 0.025141777 0.029332632 0.32079859 0.324853603
+UDP_m+8 0.011526609 0.013697999 0.146604487 0.147780023
+UDP_m+9 0.0 0.0 0.0 0.0
+UMP_m+0 0.984878917 0.983728827 0.324827298 0.321063727
+UMP_m+1 0.0 0.0 0.0 0.0
+UMP_m+2 0.0 0.0 0.0 0.0
+UMP_m+3 0.0 0.0 0.001457679 0.001467481
+UMP_m+4 0.00027951 0.000287395 0.004792156 0.004889211
+UMP_m+5 0.006054599 0.006707019 0.167056735 0.167244082
+UMP_m+6 0.000728557 0.000747516 0.030210559 0.027883325
+UMP_m+7 0.005526997 0.005857368 0.321585302 0.329006202
+UMP_m+8 0.002531421 0.002671875 0.150070272 0.148445972
+UMP_m+9 0.0 0.0 0.0 0.0
+UTP_m+0 0.921608286 0.920255739 0.330908955 0.327019999
+UTP_m+1 0.0 0.0 0.0 0.0
+UTP_m+2 0.0 0.0 0.0 0.0
+UTP_m+3 0.001443989 0.001252246 0.00121139 0.001268544
+UTP_m+4 0.001089172 0.001163637 0.004678507 0.004837464
+UTP_m+5 0.030319648 0.03045817 0.169583902 0.170870617
+UTP_m+6 0.002231841 0.002438458 0.030655478 0.02904109
+UTP_m+7 0.029929978 0.030587534 0.316261529 0.322253016
+UTP_m+8 0.013377086 0.013844215 0.146700237 0.144709268
+UTP_m+9 0.0 0.0 0.0 0.0
+Glutamate_m+0 0.50610349 0.558608108 0.181397966 0.190024556
+Glutamate_m+1 0.011835192 0.007700798 0.010979457 0.002963137
+Glutamate_m+2 0.346780152 0.281138017 0.239068728 0.241851215
+Glutamate_m+3 0.0 0.0 0.0 0.0
+Glutamate_m+4 0.100563273 0.112022227 0.369632776 0.36651633
+Glutamate_m+5 0.034717893 0.04053085 0.198921073 0.198644762
+Alanine_m+0 0.797827810843437 0.663531441011596 0.213422524358863 0.210272876993444
+Alanine_m+1 0.0 0.0 0.0 0.0011881439434148
+Alanine_m+2 0.0 0.0042716381468342 0.0247402818753038 0.0261639005314399
+Alanine_m+3 0.202172189156562 0.332196920841569 0.761837193765833 0.7623750785317
+Aspartate_m+0 0.603890677581362 0.689710607871533 0.613234481244536 0.755852129441776
+Aspartate_m+1 0.0 0.0 0.0 0.0120725651067026
+Aspartate_m+2 0.0707571372193389 0.0368351589082373 0.119935014266428 0.0840992872607313
+Aspartate_m+3 0.325352185199299 0.266347741146907 0.231677626948993 0.136326427920786
+Aspartate_m+4 0.0 0.0071064920733223 0.0351528775400419 0.0116495902700031
+Glutamine_m+0 0.558224379431548 0.534970515077528 0.357686765967965 0.394346261334926
+Glutamine_m+1 0.0 0.0 0.0 0.0
+Glutamine_m+2 0.218870663945394 0.23193249511345 0.178015723103887 0.163630599046039
+Glutamine_m+3 0.0916599661008154 0.0901476617423574 0.0653089102980375 0.0629680495782074
+Glutamine_m+4 0.0819263531851077 0.0915573753735872 0.262191212778537 0.257719514292717
+Glutamine_m+5 0.0493186373371339 0.0513919526930764 0.136797387851571 0.121335575748108
+Glycine_m+0 0.990473881304418 0.98544674391971 0.940243252999395 0.927928532826468
+Glycine_m+1 0.0 0.0 0.0 0.0022161135101774
+Glycine_m+2 0.0095261186955812 0.0145532560802896 0.0597567470006043 0.0698553536633538
+Serine_m+0 0.992036015830537 0.984623611348174 0.893433065646788 0.904684539049209
+Serine_m+1 0.0 0.0039736362326335 0.0512212933228717 0.044280258675419
+Serine_m+2 0.0033627508769757 0.0049039791481565 0.0305773878514993 0.027961943304422
+Serine_m+3 0.004601233292487 0.006498773271035 0.0247682531788402 0.0230732589709498
diff -r 000000000000 -r 3cb0128a59a6 test-data/MeanEnrichment13C.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/MeanEnrichment13C.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,39 @@
+ID T0_A_1 T0_A_2 T24_A_1 T24_A_2
+2-OHGLu 0.017199536 0.024679611 0.554105805 0.555853002
+2_3-PG 0.971172149 0.968310808 0.990928018 0.991632969
+6-PG 0.951105645 0.951439035 0.971007986 0.972493931
+ADP 0.003738982 0.004008507 0.271460511 0.27088157
+AMP 0.0 0.0 0.228237637 0.22612141
+ATP 0.003436966 0.003086443 0.265350794 0.262665128
+Alanine 0.202172189156562 0.335044679606125 0.778330715016035 0.780213726867131
+Aspartate 0.279392707509143 0.225284877387621 0.268878604885001 0.158962196117634
+CDP 0.0 0.0 0.146289689 0.144598702
+CMP 0.0 0.0 0.113220385 0.133502934
+CTP 0.0 0.0 0.183202864 0.172278526
+Cit 0.213767383 0.223578782 0.500467909 0.501361946
+Fru1P 0.61438685 0.603716516 0.984892626 0.986366756
+Fru6P 0.957231633 0.95534554 0.99483848 0.996518132
+FruBP 0.974426094 0.97452196 0.989883411 0.990460984
+Fum 0.202228999 0.150133648 0.391740006 0.324629472
+GDP 0.017703928 0.019574621 0.33238682 0.328737224
+GMP 0.007532149 0.010311189 0.297106267 0.298957488
+GTP 0.017350358 0.016528797 0.331395041 0.328972661
+Glc6P 0.994890796 0.99490288 0.995005253 0.994836191
+Glutamate 0.256247611 0.244143998 0.592450676 0.589190939
+Glutamine 0.257403965123867 0.271499448082741 0.456941993494779 0.430744256547623
+Gly3P 0.020757175 0.040006714 0.173251883 0.306008778
+Glycine 0.0095261186955812 0.0145532560802896 0.0597567470006043 0.0709634104184425
+IsoCit 0.052753079 0.050341507 0.432798231 0.468151284
+Mal 0.273114785 0.215949263 0.453131321 0.39511073
+P5P 0.849407517 0.854019392 0.971418047 0.981187602
+PEP 0.9444266 0.941640672 0.988260882 0.977861953
+PRPP 0.907420259 0.913331631 0.989872714 0.989877877
+Pyr 0.27997276 0.339111202 0.735022864 0.688262843
+Rib1P 0.135582454 0.107900708 0.639810746 0.646721355
+Sed7P 0.447321347 0.423149937 0.976468478 0.98203847
+Serine 0.0068430672104708 0.0110926381140172 0.0622269428541303 0.0564746407323709
+Suc 0.098491758 0.128662761 0.270779617 0.288237022
+UDP 0.04875117 0.055792801 0.497568455 0.503210198
+UMP 0.010522524 0.011282928 0.499083109 0.502010093
+UTP 0.054467164 0.055577705 0.493514798 0.496133375
+a-KG 0.106471093 0.118314537 0.604808378 0.618176425
diff -r 000000000000 -r 3cb0128a59a6 test-data/Mean_enrichment_data.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Mean_enrichment_data.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,34 @@
+ID MCF001089_TD01 MCF001089_TD02 MCF001089_TD07 MCF001089_TD08 MCF001089_TD19 MCF001089_TD20 MCF001089_TD25 MCF001089_TD26 MCF001089_TD37 MCF001089_TD38 MCF001089_TD43 MCF001089_TD44 MCF001089_TD55 MCF001089_TD56 MCF001089_TD61 MCF001089_TD62
+3-Phosphoglyceric_acid 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Citric_acid
+D-Glyceraldehyde_3-phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Dihydroxyacetone_phosphate
+Fructose_1,6-bisphosphate 0.0 0.0 0.0 0.0 0.0
+Fumaric_acid 0.0 0.0 0.0 0.00189664357263286 0.0 0.0 0.000500041300531799
+Glycine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose 0.00762749174596484 0.00167577130357252 0.00509338901447358 0.00252875218461319 0.00575687494289638 0.00521882313638746 0.0041732481389427 0.00462441914606014 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Hexose-phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Ile_Leu 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Alanine 0.000300183098510707 0.0 0.0180323570915377 0.0208864367091383 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Arginine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Asparagine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00275043348149139 0.0 0.0 0.0
+L-Aspartic_acid 0.00711429300863751 0.00711565170397871 0.126874713735778 0.137607007753336 0.00887214703655263 0.00814181833419956 0.128546005517517 0.134463940877588
+L-Glutamic_acid 0.0186189922849795 0.0189512529072842 0.199700486213809 0.193976641844404 0.0186857662222136 0.0202828476474173 0.20124661989943 0.203786827442622
+L-Glutamine 0.00160200012909904 0.0 0.114887862236339 0.139366599094848 0.00227741586424723 0.0022177382266197 0.125412764443405 0.150842877169667 0.0
+L-Histidine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Lactic_acid 0.996169569495619 0.995975477500888 0.99592721423554 0.996105017845211 0.99599115961227 0.99599772879137 0.996132991391358 0.996246688151202 0.980373866526704 0.979007295796873 0.978534478509106 0.976787596299441 0.981176728749348 0.982344821248399 0.973048888977137 0.979345434097336
+L-Lysine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Malic_acid 3.53420625487163e-05 8.4896366324339e-05 0.00753337452964479 0.0113698929771914 0.0 0.0 0.00614506153792491 0.00843804328368624
+L-Methionine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Phenylalanine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Proline 0.00610056503723104 0.00513475924422191 0.016636816203803 0.0146250924721546 0.00333324651935455 0.00398908903111498 0.0133985852742358 0.0146846667756098 0.000911540747703803 0.00221029683948302 0.00846057868350799 0.0 0.0 0.0 0.0022582830613801 0.0
+L-Serine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Threonine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tryptophan 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Tyrosine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+L-Valine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Oxoglutaric_acid
+Phosphoenolpyruvic_acid
+Pyruvic_acid 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 4.56717332815963e-05 0.0 0.00288745573738021 0.00271907830075352 0.00013907509437508 5.51743930058195e-05 0.00358424038619463 0.00376914936570372
+Succinic_acid
+cis-Aconitic_acid 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
diff -r 000000000000 -r 3cb0128a59a6 test-data/TRACER_IsoCor_out_example.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/TRACER_IsoCor_out_example.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,1089 @@
+sample metabolite derivative isotopologue area corrected_area isotopologue_fraction residuum mean_enrichment
+T0_A_1 2_3-PG 0 196369 206171.4626 0.023701408 2.94E-05 0.971172149
+T0_A_1 2_3-PG 1 0 0 0 -0.000821912 0.971172149
+T0_A_1 2_3-PG 2 132936 133780.182 0.015379329 1.70E-17 0.971172149
+T0_A_1 2_3-PG 3 8213874 8358749.348 0.960919263 0 0.971172149
+T0_A_1 2-OHGLu 0 5197470 5550339.322 0.972778716 0.000992369 0.017199536
+T0_A_1 2-OHGLu 1 191280 0 0 -0.017726177 0.017199536
+T0_A_1 2-OHGLu 2 119376 62163.30727 0.010895035 -1.83E-11 0.017199536
+T0_A_1 2-OHGLu 3 37927 33950.03875 0.005950244 5.28E-12 0.017199536
+T0_A_1 2-OHGLu 4 32251 31513.15643 0.005523145 2.20E-11 0.017199536
+T0_A_1 2-OHGLu 5 28088 27688.74195 0.00485286 -4.18E-11 0.017199536
+T0_A_1 6-PG 0 283827 309932.3475 0.037457355 7.97E-05 0.951105645
+T0_A_1 6-PG 1 12752 0 0 -0.000879972 0.951105645
+T0_A_1 6-PG 2 0 0 0 -0.000795708 0.951105645
+T0_A_1 6-PG 3 7648 7664.136895 0.000926261 -4.09E-13 0.951105645
+T0_A_1 6-PG 4 11737 11950.01113 0.001444237 -6.71E-13 0.951105645
+T0_A_1 6-PG 5 502713 520904.6672 0.062954742 9.25E-13 0.951105645
+T0_A_1 6-PG 6 7243671 7423820.948 0.897217405 -6.24E-14 0.951105645
+T0_A_1 a-KG 0 413371 441807.2042 0.785385761 1.34E-11 0.106471093
+T0_A_1 a-KG 1 29366 6581.125045 0.011699044 -1.52E-10 0.106471093
+T0_A_1 a-KG 2 68471 70778.42058 0.12582041 1.12E-08 0.106471093
+T0_A_1 a-KG 3 23742 22143.37798 0.039363536 -6.75E-08 0.106471093
+T0_A_1 a-KG 4 21268 21225.1587 0.037731249 6.15E-06 0.106471093
+T0_A_1 a-KG 5 0 0 0 -0.000483187 0.106471093
+T0_A_1 Cit 0 3351409 3639184.111 0.596189136 1.67E-06 0.213767383
+T0_A_1 Cit 1 228973 0 0 -2.44E-05 0.213767383
+T0_A_1 Cit 2 840397 834839.4782 0.136767531 6.75E-14 0.213767383
+T0_A_1 Cit 3 886410 889802.9149 0.145771913 1.59E-14 0.213767383
+T0_A_1 Cit 4 249683 215534.0325 0.035309851 -2.54E-14 0.213767383
+T0_A_1 Cit 5 524038 520405.0021 0.085255321 1.91E-14 0.213767383
+T0_A_1 Cit 6 14926 4310.989009 0.000706248 1.62E-14 0.213767383
+T0_A_1 Fru6P 0 157009 170520.7743 0.035534282 0.000176319 0.957231633
+T0_A_1 Fru6P 1 0 0 0 -0.002326517 0.957231633
+T0_A_1 Fru6P 2 0 0 0 -0.000686633 0.957231633
+T0_A_1 Fru6P 3 24757 25916.65274 0.005400689 7.51E-06 0.957231633
+T0_A_1 Fru6P 4 0 0 0 -0.000201546 0.957231633
+T0_A_1 Fru6P 5 126638 130538.1956 0.02720244 3.38E-14 0.957231633
+T0_A_1 Fru6P 6 4370894 4471792.31 0.931862589 3.58E-15 0.957231633
+T0_A_1 FruBP 0 171439 187489.9969 0.004852356 2.62E-05 0.974426094
+T0_A_1 FruBP 1 0 0 0 -0.000322554 0.974426094
+T0_A_1 FruBP 2 0 0 0 -0.000121937 0.974426094
+T0_A_1 FruBP 3 810949 863328.265 0.022343466 -3.21E-13 0.974426094
+T0_A_1 FruBP 4 45403 14882.67759 0.000385173 -5.22E-13 0.974426094
+T0_A_1 FruBP 5 2116367 2184204.485 0.056528555 7.82E-13 0.974426094
+T0_A_1 FruBP 6 34355935 35389053.16 0.91589045 -3.50E-14 0.974426094
+T0_A_1 Fru1P 0 3004149 3269098.651 0.377951916 0.001186326 0.61438685
+T0_A_1 Fru1P 1 84785 0 0 -0.014841739 0.61438685
+T0_A_1 Fru1P 2 0 0 0 -0.007377195 0.61438685
+T0_A_1 Fru1P 3 72636 72494.90812 0.00838139 1.39E-05 0.61438685
+T0_A_1 Fru1P 4 0 0 0 -0.000374239 0.61438685
+T0_A_1 Fru1P 5 175421 180110.7695 0.020823235 -5.22E-12 0.61438685
+T0_A_1 Fru1P 6 5012593 5127805.073 0.592843459 2.35E-13 0.61438685
+T0_A_1 Fum 0 576240 607669.8452 0.714960723 -5.41E-10 0.202228999
+T0_A_1 Fum 1 31384 5817.345549 0.006844463 4.12E-08 0.202228999
+T0_A_1 Fum 2 27406 27633.8473 0.032512911 -4.09E-07 0.202228999
+T0_A_1 Fum 3 205172 208813.5466 0.245681903 3.71E-05 0.202228999
+T0_A_1 Fum 4 0 0 0 -0.003008713 0.202228999
+T0_A_1 Glc6P 0 0 0 0 0 0.994890796
+T0_A_1 Glc6P 1 0 0 0 0 0.994890796
+T0_A_1 Glc6P 2 0 0 0 0 0.994890796
+T0_A_1 Glc6P 3 0 8.24E-12 6.01E-18 -5.82E-18 0.994890796
+T0_A_1 Glc6P 4 0 0 0 -2.17E-19 0.994890796
+T0_A_1 Glc6P 5 40636 42042.82428 0.030655226 0 0.994890796
+T0_A_1 Glc6P 6 1299478 1329430.474 0.969344774 0 0.994890796
+T0_A_1 Gly3P 0 2107217 2208557.849 0.968864238 0.000773726 0.020757175
+T0_A_1 Gly3P 1 26686 0 0 -0.021695537 0.020757175
+T0_A_1 Gly3P 2 96084 70974.99235 0.031135762 1.19E-05 0.020757175
+T0_A_1 Gly3P 3 0 0 0 -0.000847639 0.020757175
+T0_A_1 IsoCit 0 568330 615656.0816 0.896475392 0.002036465 0.052753079
+T0_A_1 IsoCit 1 18872 0 0 -0.029787698 0.052753079
+T0_A_1 IsoCit 2 35400 27759.10468 0.04042087 -9.41E-08 0.052753079
+T0_A_1 IsoCit 3 22828 22115.86576 0.032203579 -9.62E-08 0.052753079
+T0_A_1 IsoCit 4 11365 10599.87698 0.015434801 6.54E-06 0.052753079
+T0_A_1 IsoCit 5 10912 10620.86278 0.015465359 6.57E-06 0.052753079
+T0_A_1 IsoCit 6 0 0 0 -0.00046005 0.052753079
+T0_A_1 Mal 0 9202414 9730217.863 0.59477915 0 0.273114785
+T0_A_1 Mal 1 1000279 611545.6082 0.037381956 -1.44E-17 0.273114785
+T0_A_1 Mal 2 929946 934087.7991 0.057097997 7.19E-18 0.273114785
+T0_A_1 Mal 3 4848857 4941880.581 0.302082397 -5.75E-17 0.273114785
+T0_A_1 Mal 4 201424 141647.6995 0.008658501 0 0.273114785
+T0_A_1 P5P 0 203129 218078.021 0.134431323 0.000434184 0.849407517
+T0_A_1 P5P 1 0 0 0 -0.007450448 0.849407517
+T0_A_1 P5P 2 12826 9713.961507 0.005988044 -1.47E-10 0.849407517
+T0_A_1 P5P 3 34004 34910.23315 0.021519953 1.38E-10 0.849407517
+T0_A_1 P5P 4 32156 32122.94274 0.019801765 -4.95E-11 0.849407517
+T0_A_1 P5P 5 1301349 1327401.094 0.818258916 -5.14E-12 0.849407517
+T0_A_1 PEP 0 19775 20704.44837 0.0555734 7.55E-05 0.9444266
+T0_A_1 PEP 1 0 0 0 -0.001896832 0.9444266
+T0_A_1 PEP 2 0 0 0 -0.000688398 0.9444266
+T0_A_1 PEP 3 346606 351855.9546 0.9444266 1.59E-16 0.9444266
+T0_A_1 PRPP 0 220149 240307.9724 0.07359278 0.00011234 0.907420259
+T0_A_1 PRPP 1 7525 0 0 -0.001847952 0.907420259
+T0_A_1 PRPP 2 38379 33935.7888 0.010392618 4.17E-13 0.907420259
+T0_A_1 PRPP 3 64846 66922.46682 0.020494578 5.90E-13 0.907420259
+T0_A_1 PRPP 4 73806 74345.38084 0.022767797 -6.76E-13 0.907420259
+T0_A_1 PRPP 5 2753750 2849862.695 0.872752227 3.10E-15 0.907420259
+T0_A_1 Pyr 0 5558856 5784203.934 0.716522631 0.000124153 0.27997276
+T0_A_1 Pyr 1 157159 0 0 -0.003696141 0.27997276
+T0_A_1 Pyr 2 85483 84873.9688 0.010513827 -8.72E-14 0.27997276
+T0_A_1 Pyr 3 2187765 2203526.765 0.272963542 5.32E-14 0.27997276
+T0_A_1 Rib1P 0 407976 438200.4831 0.864417546 0.002486166 0.135582454
+T0_A_1 Rib1P 1 5426 0 0 -0.038024658 0.135582454
+T0_A_1 Rib1P 2 0 0 0 -0.015099348 0.135582454
+T0_A_1 Rib1P 3 0 0 0 -0.000820595 0.135582454
+T0_A_1 Rib1P 4 0 0 0 -1.93E-05 0.135582454
+T0_A_1 Rib1P 5 67329 68731.01684 0.135582454 6.94E-13 0.135582454
+T0_A_1 Sed7P 0 200796 221184.2535 0.545526436 0.002349013 0.447321347
+T0_A_1 Sed7P 1 6374 0 0 -0.025438788 0.447321347
+T0_A_1 Sed7P 2 0 0 0 -0.012104583 0.447321347
+T0_A_1 Sed7P 3 0 0 0 -0.000887564 0.447321347
+T0_A_1 Sed7P 4 0 0 0 -0.000128821 0.447321347
+T0_A_1 Sed7P 5 6021 6310.163901 0.01556332 2.11E-10 0.447321347
+T0_A_1 Sed7P 6 7565 7678.788715 0.018938881 -2.75E-10 0.447321347
+T0_A_1 Sed7P 7 166163 170277.8208 0.419971364 -7.05E-11 0.447321347
+T0_A_1 Suc 0 12374073 13051993.56 0.781711099 0 0.098491758
+T0_A_1 Suc 1 2124407 1638517.454 0.098134226 0 0.098491758
+T0_A_1 Suc 2 1361941 1341092.445 0.080320822 0 0.098491758
+T0_A_1 Suc 3 425688 403129.2225 0.024144249 3.52E-18 0.098491758
+T0_A_1 Suc 4 264378 261964.5659 0.015689604 -3.52E-18 0.098491758
+T0_A_1 ADP 0 29139739 33772719.75 0.992580511 0.003728311 0.003738982
+T0_A_1 ADP 1 3013612 0 0 -0.024799707 0.003738982
+T0_A_1 ADP 2 305137 0 0 -0.015925281 0.003738982
+T0_A_1 ADP 3 32636 0 0 -0.001653888 0.003738982
+T0_A_1 ADP 4 11501 1206.212347 3.55E-05 -2.32E-07 0.003738982
+T0_A_1 ADP 5 218780 240088.7378 0.00705621 3.13E-06 0.003738982
+T0_A_1 ADP 6 27651 11154.40973 0.000327828 1.21E-05 0.003738982
+T0_A_1 ADP 7 0 0 0 -0.000174751 0.003738982
+T0_A_1 ADP 8 0 0 0 -1.79E-05 0.003738982
+T0_A_1 ADP 9 0 0 0 -2.05E-06 0.003738982
+T0_A_1 ADP 10 0 0 0 -1.75E-07 0.003738982
+T0_A_1 AMP 0 8354913 9565403.92 1 0.008420888 0
+T0_A_1 AMP 1 531403 0 0 -0.061629242 0
+T0_A_1 AMP 2 35042 0 0 -0.016637492 0
+T0_A_1 AMP 3 0 0 0 -0.00199736 0
+T0_A_1 AMP 4 0 0 0 -0.000191684 0
+T0_A_1 AMP 5 0 0 0 -1.30E-05 0
+T0_A_1 AMP 6 0 0 0 -8.38E-07 0
+T0_A_1 AMP 7 0 0 0 -4.71E-08 0
+T0_A_1 AMP 8 0 0 0 -1.89E-09 0
+T0_A_1 AMP 9 0 0 0 -5.28E-11 0
+T0_A_1 AMP 10 0 0 0 -1.09E-12 0
+T0_A_1 ATP 0 35311941 41259759.32 0.993227458 0.003067687 0.003436966
+T0_A_1 ATP 1 3925567 0 0 -0.018866493 0.003436966
+T0_A_1 ATP 2 600151 0 0 -0.015674386 0.003436966
+T0_A_1 ATP 3 46285 0 0 -0.002228467 0.003436966
+T0_A_1 ATP 4 15221 0 0 -0.000108459 0.003436966
+T0_A_1 ATP 5 238504 262974.4452 0.006330464 -4.17E-08 0.003436966
+T0_A_1 ATP 6 33172 15669.85396 0.000377213 6.58E-07 0.003436966
+T0_A_1 ATP 7 10516 2694.552746 6.49E-05 1.66E-06 0.003436966
+T0_A_1 ATP 8 0 0 0 -2.65E-05 0.003436966
+T0_A_1 ATP 9 0 0 0 -4.77E-06 0.003436966
+T0_A_1 ATP 10 0 0 0 -3.92E-07 0.003436966
+T0_A_1 CDP 0 3218189 3658703.167 1 0.007382645 0
+T0_A_1 CDP 1 160482 0 0 -0.05987111 0
+T0_A_1 CDP 2 26161 0 0 -0.019069306 0
+T0_A_1 CDP 3 0 0 0 -0.002584127 0
+T0_A_1 CDP 4 0 0 0 -0.000346072 0
+T0_A_1 CDP 5 0 0 0 -2.62E-05 0
+T0_A_1 CDP 6 0 0 0 -2.46E-06 0
+T0_A_1 CDP 7 0 0 0 -1.67E-07 0
+T0_A_1 CDP 8 0 0 0 -1.24E-08 0
+T0_A_1 CDP 9 0 0 0 -7.41E-10 0
+T0_A_1 CMP 0 1863942 2104346.331 1 0.007020906 0
+T0_A_1 CMP 1 95050 0 0 -0.058056732 0
+T0_A_1 CMP 2 0 0 0 -0.020985601 0
+T0_A_1 CMP 3 0 0 0 -0.001743637 0
+T0_A_1 CMP 4 0 0 0 -0.00018762 0
+T0_A_1 CMP 5 0 0 0 -1.33E-05 0
+T0_A_1 CMP 6 0 0 0 -1.01E-06 0
+T0_A_1 CMP 7 0 0 0 -6.05E-08 0
+T0_A_1 CMP 8 0 0 0 -2.33E-09 0
+T0_A_1 CMP 9 0 0 0 -6.03E-11 0
+T0_A_1 CTP 0 9591243 11009149.04 1 0.005207642 0
+T0_A_1 CTP 1 693333 0 0 -0.039076529 0
+T0_A_1 CTP 2 127151 0 0 -0.01973399 0
+T0_A_1 CTP 3 0 0 0 -0.003210011 0
+T0_A_1 CTP 4 0 0 0 -0.000514652 0
+T0_A_1 CTP 5 0 0 0 -4.54E-05 0
+T0_A_1 CTP 6 0 0 0 -5.11E-06 0
+T0_A_1 CTP 7 0 0 0 -3.98E-07 0
+T0_A_1 CTP 8 0 0 0 -3.49E-08 0
+T0_A_1 CTP 9 0 0 0 -2.24E-09 0
+T0_A_1 GDP 0 7596142 8802274.304 0.964758467 0.005958905 0.017703928
+T0_A_1 GDP 1 643186 0 0 -0.040945717 0.017703928
+T0_A_1 GDP 2 78570 0 0 -0.017706948 0.017703928
+T0_A_1 GDP 3 23087 0 0 -0.000198268 0.017703928
+T0_A_1 GDP 4 0 0 0 -0.000365861 0.017703928
+T0_A_1 GDP 5 284396 313949.6391 0.034409922 1.78E-05 0.017703928
+T0_A_1 GDP 6 29686 7587.460999 0.000831611 6.16E-05 0.017703928
+T0_A_1 GDP 7 0 0 0 -0.000885261 0.017703928
+T0_A_1 GDP 8 0 0 0 -7.92E-05 0.017703928
+T0_A_1 GDP 9 0 0 0 -1.08E-05 0.017703928
+T0_A_1 GDP 10 0 0 0 -8.45E-07 0.017703928
+T0_A_1 GMP 0 894958 1025164.39 0.984935702 0.010193853 0.007532149
+T0_A_1 GMP 1 45623 0 0 -0.073626552 0.007532149
+T0_A_1 GMP 2 0 0 0 -0.022491437 0.007532149
+T0_A_1 GMP 3 0 0 0 -0.002251514 0.007532149
+T0_A_1 GMP 4 0 0 0 -0.000234422 0.007532149
+T0_A_1 GMP 5 14393 15679.58418 0.015064298 9.39E-05 0.007532149
+T0_A_1 GMP 6 0 0 0 -0.001151501 0.007532149
+T0_A_1 GMP 7 0 0 0 -0.000283372 0.007532149
+T0_A_1 GMP 8 0 0 0 -1.95E-05 0.007532149
+T0_A_1 GMP 9 0 0 0 -2.38E-06 0.007532149
+T0_A_1 GMP 10 0 0 0 -1.13E-07 0.007532149
+T0_A_1 GTP 0 10631605 12399314.41 0.965200586 0.006821996 0.017350358
+T0_A_1 GTP 1 856583 0 0 -0.045629784 0.017350358
+T0_A_1 GTP 2 157336 0 0 -0.019326802 0.017350358
+T0_A_1 GTP 3 0 0 0 -0.003619148 0.017350358
+T0_A_1 GTP 4 18984 13922.40107 0.001083762 -2.04E-06 0.017350358
+T0_A_1 GTP 5 384130 425540.5333 0.033125378 2.72E-05 0.017350358
+T0_A_1 GTP 6 38585 7582.866908 0.000590274 7.43E-05 0.017350358
+T0_A_1 GTP 7 0 0 0 -0.001040914 0.017350358
+T0_A_1 GTP 8 0 0 0 -9.18E-05 0.017350358
+T0_A_1 GTP 9 0 0 0 -1.59E-05 0.017350358
+T0_A_1 GTP 10 0 0 0 -1.27E-06 0.017350358
+T0_A_1 UDP 0 15549373 17738999.25 0.92896738 0.002563189 0.04875117
+T0_A_1 UDP 1 1352207 0 0 -0.019658766 0.04875117
+T0_A_1 UDP 2 231840 0 0 -0.012789278 0.04875117
+T0_A_1 UDP 3 63337 20544.6512 0.001075896 2.85E-09 0.04875117
+T0_A_1 UDP 4 28468 22500.88887 0.001178341 5.45E-09 0.04875117
+T0_A_1 UDP 5 531483 573736.6815 0.030045813 -2.87E-07 0.04875117
+T0_A_1 UDP 6 67332 39416.39887 0.002064183 -5.40E-07 0.04875117
+T0_A_1 UDP 7 468250 480092.1692 0.025141777 2.18E-05 0.04875117
+T0_A_1 UDP 8 227559 220105.1583 0.011526609 2.17E-05 0.04875117
+T0_A_1 UDP 9 0 0 0 -0.000898728 0.04875117
+T0_A_1 UMP 0 25303533 28673512.42 0.984878917 0.002108993 0.010522524
+T0_A_1 UMP 1 2310622 0 0 -0.016005314 0.010522524
+T0_A_1 UMP 2 183907 0 0 -0.014863726 0.010522524
+T0_A_1 UMP 3 32325 0 0 -0.000681807 0.010522524
+T0_A_1 UMP 4 13585 8137.574403 0.00027951 1.24E-09 0.010522524
+T0_A_1 UMP 5 164709 176272.0407 0.006054599 -2.88E-08 0.010522524
+T0_A_1 UMP 6 29175 21211.0163 0.000728557 -9.05E-08 0.010522524
+T0_A_1 UMP 7 156963 160911.5657 0.005526997 2.92E-06 0.010522524
+T0_A_1 UMP 8 76507 73699.12901 0.002531421 3.69E-06 0.010522524
+T0_A_1 UMP 9 0 0 0 -0.000161048 0.010522524
+T0_A_1 UTP 0 30364293 34933090.28 0.921608286 0.001672016 0.054467164
+T0_A_1 UTP 1 2920138 0 0 -0.012717835 0.054467164
+T0_A_1 UTP 2 855398 0 0 -0.006783925 0.054467164
+T0_A_1 UTP 3 158639 54733.65501 0.001443989 7.05E-09 0.054467164
+T0_A_1 UTP 4 60133 41284.50449 0.001089172 1.63E-08 0.054467164
+T0_A_1 UTP 5 1057841 1149250.73 0.030319648 -6.13E-07 0.054467164
+T0_A_1 UTP 6 140692 84596.80778 0.002231841 -9.81E-07 0.054467164
+T0_A_1 UTP 7 1100191 1134480.491 0.029929978 3.77E-05 0.054467164
+T0_A_1 UTP 8 523404 507051.5787 0.013377086 3.15E-05 0.054467164
+T0_A_1 UTP 9 0 0 0 -0.001239613 0.054467164
+T0_A_1 Glutamate 0 4084954 4373775.126 0.50610349 3.76E-07 0.256247611
+T0_A_1 Glutamate 1 323619 102280.3987 0.011835192 -8.69E-06 0.256247611
+T0_A_1 Glutamate 2 2872617 2996893.789 0.346780152 0.000392072 0.256247611
+T0_A_1 Glutamate 3 0 0 0 -0.011541402 0.256247611
+T0_A_1 Glutamate 4 848528 869073.5251 0.100563273 -8.87E-13 0.256247611
+T0_A_1 Glutamate 5 306222 300034.0038 0.034717893 1.39E-13 0.256247611
+T0_A_1 Alanine 0 20242587 21089516.4577135 0.797827810843437 0.000563902349488228 0.202172189156562
+T0_A_1 Alanine 1 234240 0 0 -0.0169770534340698 0.202172189156562
+T0_A_1 Alanine 2 0 0 0 -0.000294862185315753 0.202172189156562
+T0_A_1 Alanine 3 5294088 5344152.77652686 0.202172189156562 4.75E-14 0.202172189156562
+T0_A_1 Aspartate 0 2373316 2508320.60314072 0.603890677581362 0.0011926761819739 0.279392707509143
+T0_A_1 Aspartate 1 0 0 0 -0.0266301385276039 0.279392707509143
+T0_A_1 Aspartate 2 285376 293896.878516743 0.0707571372193389 -5.52E-07 0.279392707509143
+T0_A_1 Aspartate 3 1324765 1351382.98984969 0.325352185199299 5.05E-05 0.279392707509143
+T0_A_1 Aspartate 4 0 0 0 -0.00409374346766331 0.279392707509143
+T0_A_1 Glutamine 0 8038228 8591809.84097918 0.558224379431548 0.00165702631454581 0.257403965123867
+T0_A_1 Glutamine 1 0 0 0 -0.0300069495438126 0.257403965123867
+T0_A_1 Glutamine 2 3220285 3368708.34323401 0.218870663945394 5.03E-12 0.257403965123867
+T0_A_1 Glutamine 3 1467067 1410767.83420093 0.0916599661008154 1.96E-12 0.257403965123867
+T0_A_1 Glutamine 4 1260041 1260954.68680199 0.0819263531851077 1.17E-12 0.257403965123867
+T0_A_1 Glutamine 5 762059 759078.910255353 0.0493186373371339 -3.46E-12 0.257403965123867
+T0_A_1 Glycine 0 340791131 351385748.144003 0.990473881304418 0.000100365471885069 0.00952611869558126
+T0_A_1 Glycine 1 5747460 0 0 -0.00463979258974584 0.00952611869558126
+T0_A_1 Glycine 2 3388440 3379536.20780698 0.00952611869558126 -6.45E-16 0.00952611869558126
+T0_A_1 Serine 0 734472515 767551134.703101 0.992036015830537 8.27E-05 0.00684306721047089
+T0_A_1 Serine 1 22788223 0 0 -0.00246261479140491 0.00684306721047089
+T0_A_1 Serine 2 2828569 2601803.97703171 0.00336275087697575 -5.39E-14 0.00684306721047089
+T0_A_1 Serine 3 3553850 3560033.88821059 0.00460123329248705 -8.68E-15 0.00684306721047089
+T0_A_2 2_3-PG 0 272244 285834.0353 0.026667837 3.31E-05 0.968310808
+T0_A_2 2_3-PG 1 0 0 0 -0.000924825 0.968310808
+T0_A_2 2_3-PG 2 160965 161461.2364 0.015064063 -2.49E-15 0.968310808
+T0_A_2 2_3-PG 3 10092967 10271010.45 0.958268099 1.42E-13 0.968310808
+T0_A_2 2-OHGLu 0 5685940 6072872.833 0.960016157 0.000841678 0.024679611
+T0_A_2 2-OHGLu 1 224343 0 0 -0.015034455 0.024679611
+T0_A_2 2-OHGLu 2 169633 108839.8963 0.017205705 -1.99E-11 0.024679611
+T0_A_2 2-OHGLu 3 62034 57015.80123 0.009013212 7.80E-15 0.024679611
+T0_A_2 2-OHGLu 4 44971 43506.47502 0.006877621 2.69E-11 0.024679611
+T0_A_2 2-OHGLu 5 44160 43567.73063 0.006887305 -3.00E-11 0.024679611
+T0_A_2 6-PG 0 313959 342540.1698 0.036781579 0.000108133 0.951439035
+T0_A_2 6-PG 1 10231 0 0 -0.001290249 0.951439035
+T0_A_2 6-PG 2 0 0 0 -0.000781647 0.951439035
+T0_A_2 6-PG 3 8864 8906.391308 0.000956358 -4.67E-13 0.951439035
+T0_A_2 6-PG 4 11525 11674.22491 0.001253565 -7.61E-13 0.951439035
+T0_A_2 6-PG 5 586831 608128.1002 0.065300112 1.05E-12 0.951439035
+T0_A_2 6-PG 6 8139467 8341569.748 0.895708386 -7.28E-14 0.951439035
+T0_A_2 a-KG 0 573236 612669.4773 0.757293314 1.45E-11 0.118314537
+T0_A_2 a-KG 1 43872 12456.03716 0.01539635 -1.64E-10 0.118314537
+T0_A_2 a-KG 2 114684 118643.5176 0.146649941 1.21E-08 0.118314537
+T0_A_2 a-KG 3 35014 32170.99354 0.039765125 -7.32E-08 0.118314537
+T0_A_2 a-KG 4 33102 33085.30969 0.04089527 6.66E-06 0.118314537
+T0_A_2 a-KG 5 0 0 0 -0.000523506 0.118314537
+T0_A_2 Cit 0 3531901 3835186.021 0.579140099 -1.41E-16 0.223578782
+T0_A_2 Cit 1 246714 5642.249156 0.000852019 1.76E-16 0.223578782
+T0_A_2 Cit 2 928100 924585.3381 0.139618898 3.87E-16 0.223578782
+T0_A_2 Cit 3 1008684 1013932.124 0.153110891 3.17E-16 0.223578782
+T0_A_2 Cit 4 271231 232187.4598 0.035061942 -5.28E-16 0.223578782
+T0_A_2 Cit 5 609331 605895.3614 0.091494467 1.94E-16 0.223578782
+T0_A_2 Cit 6 16868 4779.143302 0.000721684 -8.25E-18 0.223578782
+T0_A_2 Fru6P 0 153138 166316.6562 0.036850885 0.000182859 0.95534554
+T0_A_2 Fru6P 1 0 0 0 -0.002412846 0.95534554
+T0_A_2 Fru6P 2 0 0 0 -0.000712111 0.95534554
+T0_A_2 Fru6P 3 22427 23462.35397 0.005198568 7.25E-06 0.95534554
+T0_A_2 Fru6P 4 0 0 0 -0.000194486 0.95534554
+T0_A_2 Fru6P 5 136637 140929.0743 0.031225743 -1.70E-14 0.95534554
+T0_A_2 Fru6P 6 4088438 4182525.57 0.926724803 -2.96E-15 0.95534554
+T0_A_2 FruBP 0 165975 181644.3962 0.005055942 2.38E-05 0.97452196
+T0_A_2 FruBP 1 0 0 0 -0.000336055 0.97452196
+T0_A_2 FruBP 2 5234 865.41032 2.41E-05 -1.21E-13 0.97452196
+T0_A_2 FruBP 3 739243 786930.0625 0.021903636 -1.61E-13 0.97452196
+T0_A_2 FruBP 4 42558 14776.22268 0.000411286 -1.39E-13 0.97452196
+T0_A_2 FruBP 5 1945902 2008413.688 0.055902759 4.12E-13 0.97452196
+T0_A_2 FruBP 6 31972444 32934285.52 0.91670229 -2.09E-14 0.97452196
+T0_A_2 Fru1P 0 3292169 3582721.998 0.388533234 0.001198806 0.603716516
+T0_A_2 Fru1P 1 95576 0 0 -0.014959685 0.603716516
+T0_A_2 Fru1P 2 0 0 0 -0.007584203 0.603716516
+T0_A_2 Fru1P 3 78930 78737.83772 0.008538834 1.42E-05 0.603716516
+T0_A_2 Fru1P 4 0 0 0 -0.000381921 0.603716516
+T0_A_2 Fru1P 5 187592 192583.6675 0.020885002 -3.47E-11 0.603716516
+T0_A_2 Fru1P 6 5246578 5367103.323 0.582042931 1.12E-11 0.603716516
+T0_A_2 Fum 0 972620 1025669.59 0.770061029 -3.61E-10 0.150133648
+T0_A_2 Fum 1 72483 30173.77921 0.022654129 2.74E-08 0.150133648
+T0_A_2 Fum 2 58478 58570.49985 0.043974063 -2.72E-07 0.150133648
+T0_A_2 Fum 3 214410 217518.9924 0.163310778 2.47E-05 0.150133648
+T0_A_2 Fum 4 0 0 0 -0.002001664 0.150133648
+T0_A_2 Glc6P 0 0 0 0 0 0.99490288
+T0_A_2 Glc6P 1 0 0 0 0 0.99490288
+T0_A_2 Glc6P 2 0 0 0 0 0.99490288
+T0_A_2 Glc6P 3 0 8.08E-12 5.70E-18 -5.52E-18 0.99490288
+T0_A_2 Glc6P 4 0 0 0 -2.06E-19 0.99490288
+T0_A_2 Glc6P 5 41911 43361.96496 0.030582719 -5.25E-18 0.99490288
+T0_A_2 Glc6P 6 1343527 1374496.425 0.969417281 0 0.99490288
+T0_A_2 Gly3P 0 1320372 1383928.659 0.939989929 0.000712284 0.040006714
+T0_A_2 Gly3P 1 18251 0 0 -0.019969359 0.040006714
+T0_A_2 Gly3P 2 102956 88351.64619 0.060010071 1.73E-05 0.040006714
+T0_A_2 Gly3P 3 0 0 0 -0.001237337 0.040006714
+T0_A_2 IsoCit 0 641599 694840.0737 0.907649949 0.002301092 0.050341507
+T0_A_2 IsoCit 1 18784 0 0 -0.033658435 0.050341507
+T0_A_2 IsoCit 2 29565 20289.42943 0.026503508 -9.24E-08 0.050341507
+T0_A_2 IsoCit 3 27545 27343.21092 0.035717664 -9.45E-08 0.050341507
+T0_A_2 IsoCit 4 7692 6702.555462 0.008755359 6.42E-06 0.050341507
+T0_A_2 IsoCit 5 16467 16362.23118 0.02137352 6.45E-06 0.050341507
+T0_A_2 IsoCit 6 0 0 0 -0.000451337 0.050341507
+T0_A_2 Mal 0 13436068 14206692.82 0.654803527 0 0.215949263
+T0_A_2 Mal 1 1821257 1270294.531 0.0585494 0 0.215949263
+T0_A_2 Mal 2 1326047 1318162.84 0.060755708 1.08E-17 0.215949263
+T0_A_2 Mal 3 4689536 4769440.201 0.219829224 0 0.215949263
+T0_A_2 Mal 4 189365 131524.9149 0.006062141 2.71E-18 0.215949263
+T0_A_2 P5P 0 252854 271462.4692 0.129158388 0.000417077 0.854019392
+T0_A_2 P5P 1 0 0 0 -0.007156909 0.854019392
+T0_A_2 P5P 2 20201 16557.16712 0.007877689 -1.74E-10 0.854019392
+T0_A_2 P5P 3 41996 42947.91039 0.020434069 1.52E-10 0.854019392
+T0_A_2 P5P 4 41278 41215.67497 0.019609894 -4.64E-11 0.854019392
+T0_A_2 P5P 5 1695603 1729596.404 0.822919959 -6.27E-12 0.854019392
+T0_A_2 PEP 0 20046 20991.60522 0.053942256 6.47E-05 0.941640672
+T0_A_2 PEP 1 0 0 0 -0.001839788 0.941640672
+T0_A_2 PEP 2 5281 5156.704798 0.013251216 1.67E-15 0.941640672
+T0_A_2 PEP 3 357653 363001.253 0.932806529 3.22E-14 0.941640672
+T0_A_2 PRPP 0 86679 94419.96817 0.067290192 0.000235648 0.913331631
+T0_A_2 PRPP 1 0 0 0 -0.003876314 0.913331631
+T0_A_2 PRPP 2 17995 16453.46077 0.011725873 2.17E-13 0.913331631
+T0_A_2 PRPP 3 26876 27652.89975 0.019707367 3.51E-13 0.913331631
+T0_A_2 PRPP 4 31105 31288.76268 0.022298534 -4.23E-13 0.913331631
+T0_A_2 PRPP 5 1191716 1233360.694 0.878978035 -9.11E-15 0.913331631
+T0_A_2 Pyr 0 3409716 3548387.502 0.654977429 3.34E-05 0.339111202
+T0_A_2 Pyr 1 109188 0 0 -0.0009931 0.339111202
+T0_A_2 Pyr 2 95647 96075.80865 0.017734108 1.34E-14 0.339111202
+T0_A_2 Pyr 3 1760748 1773108.875 0.327288463 5.33E-15 0.339111202
+T0_A_2 Rib1P 0 428338 459714.6738 0.892099292 0.003284102 0.107900708
+T0_A_2 Rib1P 1 0 0 0 -0.051510231 0.107900708
+T0_A_2 Rib1P 2 0 0 0 -0.015772563 0.107900708
+T0_A_2 Rib1P 3 0 0 0 -0.000857182 0.107900708
+T0_A_2 Rib1P 4 0 0 0 -2.02E-05 0.107900708
+T0_A_2 Rib1P 5 54469 55603.15905 0.107900708 0 0.107900708
+T0_A_2 Sed7P 0 211529 232408.5187 0.574369123 0.0039495 0.423149937
+T0_A_2 Sed7P 1 0 0 0 -0.044914569 0.423149937
+T0_A_2 Sed7P 2 0 0 0 -0.012971592 0.423149937
+T0_A_2 Sed7P 3 0 0 0 -0.000951137 0.423149937
+T0_A_2 Sed7P 4 0 0 0 -0.000138048 0.423149937
+T0_A_2 Sed7P 5 0 0 0 -9.11E-06 0.423149937
+T0_A_2 Sed7P 6 6774 7027.085193 0.017366578 -9.78E-16 0.423149937
+T0_A_2 Sed7P 7 161077 165197.0782 0.408264299 1.69E-15 0.423149937
+T0_A_2 Suc 0 17267112 18213100.46 0.729686427 0 0.128662761
+T0_A_2 Suc 1 3351974 2690807.607 0.107804039 -1.88E-17 0.128662761
+T0_A_2 Suc 2 2503272 2480079.663 0.099361472 0 0.128662761
+T0_A_2 Suc 3 1143811 1109933.718 0.044468188 0 0.128662761
+T0_A_2 Suc 4 475297 466252.938 0.018679875 0 0.128662761
+T0_A_2 ADP 0 32242108 37390769.1 0.992023877 0.003179623 0.004008507
+T0_A_2 ADP 1 3476719 0 0 -0.020833319 0.004008507
+T0_A_2 ADP 2 368160 0 0 -0.015018069 0.004008507
+T0_A_2 ADP 3 34646 0 0 -0.001686952 0.004008507
+T0_A_2 ADP 4 17954 7156.606621 0.000189874 -2.47E-07 0.004008507
+T0_A_2 ADP 5 254296 278611.9638 0.007391924 3.33E-06 0.004008507
+T0_A_2 ADP 6 33975 14862.68975 0.000394326 1.29E-05 0.004008507
+T0_A_2 ADP 7 0 0 0 -0.000185803 0.004008507
+T0_A_2 ADP 8 0 0 0 -1.98E-05 0.004008507
+T0_A_2 ADP 9 0 0 0 -2.21E-06 0.004008507
+T0_A_2 ADP 10 0 0 0 -1.93E-07 0.004008507
+T0_A_2 AMP 0 8341402 9556049.635 1 0.007785074 0
+T0_A_2 AMP 1 570481 0 0 -0.056918713 0
+T0_A_2 AMP 2 42662 0 0 -0.01570483 0
+T0_A_2 AMP 3 0 0 0 -0.001988011 0
+T0_A_2 AMP 4 0 0 0 -0.000190787 0
+T0_A_2 AMP 5 0 0 0 -1.29E-05 0
+T0_A_2 AMP 6 0 0 0 -8.34E-07 0
+T0_A_2 AMP 7 0 0 0 -4.69E-08 0
+T0_A_2 AMP 8 0 0 0 -1.88E-09 0
+T0_A_2 AMP 9 0 0 0 -5.25E-11 0
+T0_A_2 AMP 10 0 0 0 -1.08E-12 0
+T0_A_2 ATP 0 24116416 28161108.62 0.993902551 0.003625994 0.003086443
+T0_A_2 ATP 1 2574757 0 0 -0.022777294 0.003086443
+T0_A_2 ATP 2 378023 0 0 -0.016899246 0.003086443
+T0_A_2 ATP 3 68988 0 0 -0.000868595 0.003086443
+T0_A_2 ATP 4 0 0 0 -0.000489371 0.003086443
+T0_A_2 ATP 5 147238 162077.355 0.005720268 4.40E-06 0.003086443
+T0_A_2 ATP 6 21734 10686.99299 0.000377181 1.31E-05 0.003086443
+T0_A_2 ATP 7 0 0 0 -0.000182296 0.003086443
+T0_A_2 ATP 8 0 0 0 -2.18E-05 0.003086443
+T0_A_2 ATP 9 0 0 0 -2.82E-06 0.003086443
+T0_A_2 ATP 10 0 0 0 -2.83E-07 0.003086443
+T0_A_2 CDP 0 4001535 4549519.711 1 0.007329488 0
+T0_A_2 CDP 1 201522 0 0 -0.059386916 0
+T0_A_2 CDP 2 32193 0 0 -0.019142665 0
+T0_A_2 CDP 3 0 0 0 -0.002583264 0
+T0_A_2 CDP 4 0 0 0 -0.000345956 0
+T0_A_2 CDP 5 0 0 0 -2.62E-05 0
+T0_A_2 CDP 6 0 0 0 -2.46E-06 0
+T0_A_2 CDP 7 0 0 0 -1.67E-07 0
+T0_A_2 CDP 8 0 0 0 -1.24E-08 0
+T0_A_2 CDP 9 0 0 0 -7.41E-10 0
+T0_A_2 CMP 0 1681555 1898991.26 1 0.006727839 0
+T0_A_2 CMP 1 90135 0 0 -0.055468719 0
+T0_A_2 CMP 2 0 0 0 -0.020939779 0
+T0_A_2 CMP 3 0 0 0 -0.00173983 0
+T0_A_2 CMP 4 0 0 0 -0.00018721 0
+T0_A_2 CMP 5 0 0 0 -1.33E-05 0
+T0_A_2 CMP 6 0 0 0 -1.01E-06 0
+T0_A_2 CMP 7 0 0 0 -6.03E-08 0
+T0_A_2 CMP 8 0 0 0 -2.33E-09 0
+T0_A_2 CMP 9 0 0 0 -6.02E-11 0
+T0_A_2 CTP 0 8087921 9279476.88 1 0.005632971 0
+T0_A_2 CTP 1 553237 0 0 -0.042759966 0
+T0_A_2 CTP 2 107616 0 0 -0.019744696 0
+T0_A_2 CTP 3 0 0 0 -0.00321997 0
+T0_A_2 CTP 4 0 0 0 -0.000516248 0
+T0_A_2 CTP 5 0 0 0 -4.56E-05 0
+T0_A_2 CTP 6 0 0 0 -5.12E-06 0
+T0_A_2 CTP 7 0 0 0 -3.99E-07 0
+T0_A_2 CTP 8 0 0 0 -3.50E-08 0
+T0_A_2 CTP 9 0 0 0 -2.25E-09 0
+T0_A_2 GDP 0 7978313 9244967.622 0.961137751 0.005950389 0.019574621
+T0_A_2 GDP 1 674413 0 0 -0.040906278 0.019574621
+T0_A_2 GDP 2 82633 0 0 -0.017624571 0.019574621
+T0_A_2 GDP 3 26586 231.6738731 2.41E-05 3.62E-05 0.019574621
+T0_A_2 GDP 4 0 0 0 -0.000366654 0.019574621
+T0_A_2 GDP 5 325472 359309.6075 0.037355028 2.00E-05 0.019574621
+T0_A_2 GDP 6 39103 14265.94048 0.001483135 6.97E-05 0.019574621
+T0_A_2 GDP 7 0 0 0 -0.000998469 0.019574621
+T0_A_2 GDP 8 0 0 0 -9.98E-05 0.019574621
+T0_A_2 GDP 9 0 0 0 -1.26E-05 0.019574621
+T0_A_2 GDP 10 0 0 0 -1.07E-06 0.019574621
+T0_A_2 GMP 0 841769 963517.4085 0.979377622 0.010882559 0.010311189
+T0_A_2 GMP 1 38083 0 0 -0.078889523 0.010311189
+T0_A_2 GMP 2 0 0 0 -0.022468353 0.010311189
+T0_A_2 GMP 3 0 0 0 -0.002249203 0.010311189
+T0_A_2 GMP 4 0 0 0 -0.000234181 0.010311189
+T0_A_2 GMP 5 18618 20288.41574 0.020622378 0.000129146 0.010311189
+T0_A_2 GMP 6 0 0 0 -0.001583231 0.010311189
+T0_A_2 GMP 7 0 0 0 -0.000389698 0.010311189
+T0_A_2 GMP 8 0 0 0 -2.68E-05 0.010311189
+T0_A_2 GMP 9 0 0 0 -3.28E-06 0.010311189
+T0_A_2 GMP 10 0 0 0 -1.56E-07 0.010311189
+T0_A_2 GTP 0 7241875 8434826.263 0.966846912 0.008057764 0.016528797
+T0_A_2 GTP 1 510318 0 0 -0.054931105 0.016528797
+T0_A_2 GTP 2 109774 0 0 -0.019166863 0.016528797
+T0_A_2 GTP 3 0 0 0 -0.003652255 0.016528797
+T0_A_2 GTP 4 12541 9049.86896 0.001037347 -1.95E-06 0.016528797
+T0_A_2 GTP 5 248530 275295.1407 0.031555867 2.61E-05 0.016528797
+T0_A_2 GTP 6 24946 4884.376813 0.000559875 7.13E-05 0.016528797
+T0_A_2 GTP 7 0 0 0 -0.000998835 0.016528797
+T0_A_2 GTP 8 0 0 0 -8.81E-05 0.016528797
+T0_A_2 GTP 9 0 0 0 -1.52E-05 0.016528797
+T0_A_2 GTP 10 0 0 0 -1.21E-06 0.016528797
+T0_A_2 UDP 0 17746851 20258162.45 0.91907719 0.002021779 0.055792801
+T0_A_2 UDP 1 1626087 0 0 -0.015527238 0.055792801
+T0_A_2 UDP 2 319951 0 0 -0.010011319 0.055792801
+T0_A_2 UDP 3 82251 34452.57256 0.001563053 3.47E-09 0.055792801
+T0_A_2 UDP 4 32768 25127.19412 0.001139977 6.64E-09 0.055792801
+T0_A_2 UDP 5 677022 730933.5752 0.03316117 -3.35E-07 0.055792801
+T0_A_2 UDP 6 80560 44700.42112 0.002027979 -6.29E-07 0.055792801
+T0_A_2 UDP 7 629235 646545.4959 0.029332632 2.54E-05 0.055792801
+T0_A_2 UDP 8 311453 301929.2528 0.013697999 2.53E-05 0.055792801
+T0_A_2 UDP 9 0 0 0 -0.001047195 0.055792801
+T0_A_2 UMP 0 24172911 27391998.65 0.983728827 0.002116728 0.011282928
+T0_A_2 UMP 1 2204957 0 0 -0.016075077 0.011282928
+T0_A_2 UMP 2 174881 0 0 -0.014876063 0.011282928
+T0_A_2 UMP 3 33446 0 0 -0.000586118 0.011282928
+T0_A_2 UMP 4 13188 8002.531126 0.000287395 1.40E-09 0.011282928
+T0_A_2 UMP 5 174422 186757.4143 0.006707019 -3.05E-08 0.011282928
+T0_A_2 UMP 6 29338 20814.63941 0.000747516 -9.58E-08 0.011282928
+T0_A_2 UMP 7 159216 163098.8281 0.005857368 3.09E-06 0.011282928
+T0_A_2 UMP 8 77251 74398.55786 0.002671875 3.91E-06 0.011282928
+T0_A_2 UMP 9 0 0 0 -0.000170457 0.011282928
+T0_A_2 UTP 0 26360988 30320273.24 0.920255739 0.001866282 0.055577705
+T0_A_2 UTP 1 2491873 0 0 -0.01405265 0.055577705
+T0_A_2 UTP 2 703122 0 0 -0.008009637 0.055577705
+T0_A_2 UTP 3 132094 41258.5751 0.001252246 7.48E-09 0.055577705
+T0_A_2 UTP 4 54017 38339.12847 0.001163637 1.71E-08 0.055577705
+T0_A_2 UTP 5 923643 1003525.438 0.03045817 -6.30E-07 0.055577705
+T0_A_2 UTP 6 128892 80341.47212 0.002438458 -1.01E-06 0.055577705
+T0_A_2 UTP 7 977044 1007787.685 0.030587534 3.88E-05 0.055577705
+T0_A_2 UTP 8 470477 456134.4938 0.013844215 3.24E-05 0.055577705
+T0_A_2 UTP 9 0 0 0 -0.001274084 0.055577705
+T0_A_2 Glutamate 0 8947123 9579719.158 0.558608108 3.05E-07 0.244143998
+T0_A_2 Glutamate 1 622039 132063.0331 0.007700798 -7.03E-06 0.244143998
+T0_A_2 Glutamate 2 4622983 4821310.693 0.281138017 0.000317303 0.244143998
+T0_A_2 Glutamate 3 0 0 0 -0.009340438 0.244143998
+T0_A_2 Glutamate 4 1874990 1921098.995 0.112022227 2.09E-12 0.244143998
+T0_A_2 Glutamate 5 708258 695074.3312 0.04053085 -1.20E-13 0.244143998
+T0_A_2 Alanine 0 18959238 19744888.5846368 0.663531441011596 0.00072307492779422 0.335044679606125
+T0_A_2 Alanine 1 0 0 0 -0.0217734391309276 0.335044679606125
+T0_A_2 Alanine 2 131686 127112.317623622 0.0042716381468342 2.57E-16 0.335044679606125
+T0_A_2 Alanine 3 9794013 9885275.63995509 0.332196920841569 9.67E-16 0.335044679606125
+T0_A_2 Aspartate 0 15348809 16249593.3336013 0.689710607871533 0.0001981992524144 0.225284877387621
+T0_A_2 Aspartate 1 584710 0 0 -0.00442541257055513 0.225284877387621
+T0_A_2 Aspartate 2 849101 867836.953363095 0.0368351589082373 -1.08E-13 0.225284877387621
+T0_A_2 Aspartate 3 6139622 6275157.18848666 0.266347741146907 -4.76E-14 0.225284877387621
+T0_A_2 Aspartate 4 240706 167429.070833514 0.00710649207332231 8.69E-14 0.225284877387621
+T0_A_2 Glutamine 0 24581450 26274341.0632284 0.534970515077528 0.0015861309381503 0.271499448082741
+T0_A_2 Glutamine 1 0 0 0 -0.0287231111822966 0.271499448082741
+T0_A_2 Glutamine 2 10885970 11391045.5034577 0.23193249511345 8.41E-12 0.271499448082741
+T0_A_2 Glutamine 3 4630361 4427478.41968074 0.0901476617423574 -2.76E-13 0.271499448082741
+T0_A_2 Glutamine 4 4479983 4496714.56579442 0.0915573753735872 1.58E-12 0.271499448082741
+T0_A_2 Glutamine 5 2537459 2524045.07333924 0.0513919526930764 -2.75E-12 0.271499448082741
+T0_A_2 Glycine 0 279782831 288508872.183558 0.98544674391971 5.57E-06 0.0145532560802896
+T0_A_2 Glycine 1 5977462 0 0 -0.000257273986224766 0.0145532560802896
+T0_A_2 Glycine 2 4254450 4260751.30313178 0.0145532560802896 1.84E-12 0.0145532560802896
+T0_A_2 Serine 0 1341111149 1401631648.95252 0.984623611348174 0 0.0110926381140172
+T0_A_2 Serine 1 50518720 5656551.64155338 0.00397363623263359 0 0.0110926381140172
+T0_A_2 Serine 2 7469728 6980913.62083828 0.00490397914815653 0 0.0110926381140172
+T0_A_2 Serine 3 9234247 9251135.34864081 0.00649877327103506 0 0.0110926381140172
+T24_A_1 2_3-PG 0 34682 36413.27637 0.003395407 4.21E-06 0.990928018
+T24_A_1 2_3-PG 1 0 0 0 -0.000117707 0.990928018
+T24_A_1 2_3-PG 2 178018 182631.3947 0.017029723 -2.76E-18 0.990928018
+T24_A_1 2_3-PG 3 10323241 10505228.3 0.97957487 -1.77E-16 0.990928018
+T24_A_1 2-OHGLu 0 3609416 3855047.791 0.238843937 0.000207838 0.554105805
+T24_A_1 2-OHGLu 1 142548 0 0 -0.003712508 0.554105805
+T24_A_1 2-OHGLu 2 3018411 3114533.603 0.192964526 -1.21E-11 0.554105805
+T24_A_1 2-OHGLu 3 1036375 964673.6406 0.059767469 8.76E-12 0.554105805
+T24_A_1 2-OHGLu 4 5362797 5436469.924 0.336822772 5.26E-12 0.554105805
+T24_A_1 2-OHGLu 5 2812358 2769721.539 0.171601296 -2.59E-12 0.554105805
+T24_A_1 6-PG 0 93343 101608.1805 0.005718111 2.91E-05 0.971007986
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+T24_A_1 6-PG 4 43276 45346.04708 0.002551898 1.90E-15 0.971007986
+T24_A_1 6-PG 5 2306256 2390706.721 0.134539624 6.66E-14 0.971007986
+T24_A_1 6-PG 6 14883053 15231875.3 0.857190367 -9.14E-15 0.971007986
+T24_A_1 a-KG 0 1381577 1476617.063 0.162727984 0 0.604808378
+T24_A_1 a-KG 1 150809 77677.31383 0.008560292 0 0.604808378
+T24_A_1 a-KG 2 1828422 1907292.33 0.210189793 0 0.604808378
+T24_A_1 a-KG 3 665113 623361.4049 0.068696446 1.30E-17 0.604808378
+T24_A_1 a-KG 4 3206781 3267732.931 0.360114754 0 0.604808378
+T24_A_1 a-KG 5 1740411 1721462.381 0.189710731 0 0.604808378
+T24_A_1 Cit 0 3085706 3350676.17 0.192981167 0 0.500467909
+T24_A_1 Cit 1 402757 206041.2034 0.01186688 -1.35E-17 0.500467909
+T24_A_1 Cit 2 3182339 3316645.42 0.191021176 -2.69E-17 0.500467909
+T24_A_1 Cit 3 1590612 1512552.578 0.087115002 -1.35E-17 0.500467909
+T24_A_1 Cit 4 4330697 4401035.422 0.253476286 0 0.500467909
+T24_A_1 Cit 5 4307329 4298813.787 0.247588862 5.39E-17 0.500467909
+T24_A_1 Cit 6 394206 276946.1261 0.015950627 3.03E-17 0.500467909
+T24_A_1 Fru6P 0 0 0 0 0 0.99483848
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+T24_A_1 Fru6P 3 0 3.57E-11 7.38E-18 -7.15E-18 0.99483848
+T24_A_1 Fru6P 4 0 0 0 -2.66E-19 0.99483848
+T24_A_1 Fru6P 5 144813 149826.4473 0.030969121 0 0.99483848
+T24_A_1 Fru6P 6 4582503 4688103.748 0.969030879 0 0.99483848
+T24_A_1 FruBP 0 11235 12286.87822 0.000771831 4.16E-06 0.989883411
+T24_A_1 FruBP 1 0 0 0 -5.13E-05 0.989883411
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+T24_A_1 FruBP 3 17252 18352.02563 0.001152829 -1.54E-13 0.989883411
+T24_A_1 FruBP 4 11384 11290.95556 0.00070927 -1.54E-13 0.989883411
+T24_A_1 FruBP 5 782569 814923.9887 0.051191518 2.64E-13 0.989883411
+T24_A_1 FruBP 6 14620502 15062267.58 0.946174552 -1.45E-14 0.989883411
+T24_A_1 Fru1P 0 0 0 0 0 0.984892626
+T24_A_1 Fru1P 1 73635 79227.74785 0.010907608 4.00E-05 0.984892626
+T24_A_1 Fru1P 2 0 0 0 -0.000608899 0.984892626
+T24_A_1 Fru1P 3 0 0 0 -0.000206127 0.984892626
+T24_A_1 Fru1P 4 0 0 0 -1.14E-05 0.984892626
+T24_A_1 Fru1P 5 253496 262258.5296 0.036106205 1.03E-13 0.984892626
+T24_A_1 Fru1P 6 6766744 6922044.436 0.952986187 4.59E-15 0.984892626
+T24_A_1 Fum 0 1012778 1068017.927 0.42101459 -2.31E-16 0.391740006
+T24_A_1 Fum 1 65903 21432.82565 0.008448858 -4.51E-16 0.391740006
+T24_A_1 Fum 2 420446 432417.9707 0.170459943 -2.08E-16 0.391740006
+T24_A_1 Fum 3 960571 970861.002 0.382715156 3.70E-16 0.391740006
+T24_A_1 Fum 4 55397 44042.04373 0.017361453 -1.30E-16 0.391740006
+T24_A_1 Glc6P 0 0 0 0 0 0.995005253
+T24_A_1 Glc6P 1 0 0 0 0 0.995005253
+T24_A_1 Glc6P 2 0 0 0 0 0.995005253
+T24_A_1 Glc6P 3 0 5.90E-12 2.48E-18 -2.40E-18 0.995005253
+T24_A_1 Glc6P 4 0 0 0 -8.94E-20 0.995005253
+T24_A_1 Glc6P 5 68894 71279.12038 0.029968485 0 0.995005253
+T24_A_1 Glc6P 6 2255183 2307190.144 0.970031515 2.00E-16 0.995005253
+T24_A_1 Gly3P 0 1640725 1719572.044 0.740122176 0.00061688 0.173251883
+T24_A_1 Gly3P 1 19249 0 0 -0.017273801 0.173251883
+T24_A_1 Gly3P 2 609220 603790.3679 0.259877824 5.54E-05 0.173251883
+T24_A_1 Gly3P 3 0 0 0 -0.003950041 0.173251883
+T24_A_1 IsoCit 0 329028 356838.4489 0.304047291 0.000352842 0.432798231
+T24_A_1 IsoCit 1 16496 0 0 -0.005160761 0.432798231
+T24_A_1 IsoCit 2 191059 197334.5792 0.168140637 -1.39E-06 0.432798231
+T24_A_1 IsoCit 3 62742 56495.29875 0.048137309 -1.43E-06 0.432798231
+T24_A_1 IsoCit 4 323387 331288.9614 0.282277629 9.70E-05 0.432798231
+T24_A_1 IsoCit 5 234172 231670.8264 0.197397134 9.74E-05 0.432798231
+T24_A_1 IsoCit 6 0 0 0 -0.006820342 0.432798231
+T24_A_1 Mal 0 9668150 10222666.12 0.329978064 0 0.453131321
+T24_A_1 Mal 1 938235 524640.3452 0.016934898 0 0.453131321
+T24_A_1 Mal 2 5986644 6169579.342 0.199148228 0 0.453131321
+T24_A_1 Mal 3 12803592 12963862.49 0.418461309 0 0.453131321
+T24_A_1 Mal 4 1247222 1099087.155 0.035477501 0 0.453131321
+T24_A_1 P5P 0 89639 96205.24834 0.023798472 8.39E-05 0.971418047
+T24_A_1 P5P 1 0 0 0 -0.001315655 0.971418047
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+T24_A_1 P5P 4 93702 96686.04899 0.023917408 -1.17E-13 0.971418047
+T24_A_1 P5P 5 3772470 3849605.596 0.95228412 -2.14E-13 0.971418047
+T24_A_1 PEP 0 6426 6729.125767 0.007463981 8.95E-06 0.988260882
+T24_A_1 PEP 1 0 0 0 -0.000254361 0.988260882
+T24_A_1 PEP 2 11350 11562.70376 0.012825411 1.54E-15 0.988260882
+T24_A_1 PEP 3 870210 883254.6337 0.979710608 6.04E-14 0.988260882
+T24_A_1 PRPP 0 18952 20625.63365 0.00440193 1.93E-05 0.989872714
+T24_A_1 PRPP 1 0 0 0 -0.000253583 0.989872714
+T24_A_1 PRPP 2 0 0 0 -0.000126492 0.989872714
+T24_A_1 PRPP 3 6447 6789.716404 0.001449064 -8.34E-14 0.989872714
+T24_A_1 PRPP 4 115301 120553.9119 0.025728656 -5.81E-14 0.989872714
+T24_A_1 PRPP 5 4381821 4537619.937 0.968420351 -1.03E-15 0.989872714
+T24_A_1 Pyr 0 4874814 5071197.188 0.261205286 0.000107018 0.735022864
+T24_A_1 Pyr 1 102461 0 0 -0.003186009 0.735022864
+T24_A_1 Pyr 2 217572 219686.8844 0.011315548 7.57E-18 0.735022864
+T24_A_1 Pyr 3 14018769 14123719.9 0.727479166 1.94E-16 0.735022864
+T24_A_1 Rib1P 0 352956 378810.7814 0.357788034 0.001282069 0.639810746
+T24_A_1 Rib1P 1 0 0 0 -0.020108908 0.639810746
+T24_A_1 Rib1P 2 0 0 0 -0.006157399 0.639810746
+T24_A_1 Rib1P 3 0 0 0 -0.000334633 0.639810746
+T24_A_1 Rib1P 4 12327 12711.54787 0.012006099 0 0.639810746
+T24_A_1 Rib1P 5 653807 667235.2171 0.630205867 0 0.639810746
+T24_A_1 Sed7P 0 52196 57379.30881 0.013480979 8.24E-05 0.976468478
+T24_A_1 Sed7P 1 0 0 0 -0.001014858 0.976468478
+T24_A_1 Sed7P 2 18578 18722.60193 0.004398781 1.81E-05 0.976468478
+T24_A_1 Sed7P 3 0 0 0 -0.000269624 0.976468478
+T24_A_1 Sed7P 4 0 0 0 -9.50E-05 0.976468478
+T24_A_1 Sed7P 5 18927 19823.5568 0.004657445 -2.77E-13 0.976468478
+T24_A_1 Sed7P 6 160715 166187.8793 0.039045004 1.27E-13 0.976468478
+T24_A_1 Sed7P 7 3894921 3994202.791 0.938417792 3.59E-15 0.976468478
+T24_A_1 Suc 0 7939952 8374946.742 0.542749166 0 0.270779617
+T24_A_1 Suc 1 2308479 2037824.247 0.132063814 -3.04E-17 0.270779617
+T24_A_1 Suc 2 2266226 2264715.439 0.146767789 0 0.270779617
+T24_A_1 Suc 3 900229 866549.489 0.056157851 0 0.270779617
+T24_A_1 Suc 4 1878059 1886566.787 0.12226138 -1.52E-17 0.270779617
+T24_A_1 ADP 0 16237493 18807403.22 0.49855795 0.002113892 0.271460511
+T24_A_1 ADP 1 1604208 0 0 -0.014244004 0.271460511
+T24_A_1 ADP 2 154385 0 0 -0.008281073 0.271460511
+T24_A_1 ADP 3 73802 28696.76946 0.000760711 8.36E-11 0.271460511
+T24_A_1 ADP 4 396892 433179.4056 0.01148298 1.85E-09 0.271460511
+T24_A_1 ADP 5 11497309 12641401.04 0.335105858 -2.38E-08 0.271460511
+T24_A_1 ADP 6 4320188 3731048.088 0.098904866 -1.80E-07 0.271460511
+T24_A_1 ADP 7 2034751 1662423.063 0.04406851 2.24E-06 0.271460511
+T24_A_1 ADP 8 575100 419453.4905 0.011119125 1.17E-05 0.271460511
+T24_A_1 ADP 9 54583 0 0 -0.000117023 0.271460511
+T24_A_1 ADP 10 0 0 0 -0.000300607 0.271460511
+T24_A_1 AMP 0 3679224 4215007.449 0.569158475 0.004310669 0.228237637
+T24_A_1 AMP 1 253092 0 0 -0.031335299 0.228237637
+T24_A_1 AMP 2 11250 0 0 -0.009764257 0.228237637
+T24_A_1 AMP 3 0 0 0 -0.001101622 0.228237637
+T24_A_1 AMP 4 68468 74933.7383 0.01011841 2.92E-09 0.228237637
+T24_A_1 AMP 5 2201475 2403587.401 0.324559839 -8.59E-08 0.228237637
+T24_A_1 AMP 6 600867 467555.4391 0.063134679 -5.39E-07 0.228237637
+T24_A_1 AMP 7 230946 177242.552 0.023933315 1.12E-05 0.228237637
+T24_A_1 AMP 8 82383 67356.78372 0.009095283 3.99E-05 0.228237637
+T24_A_1 AMP 9 0 0 0 -0.000850342 0.228237637
+T24_A_1 AMP 10 0 0 0 -0.000161488 0.228237637
+T24_A_1 ATP 0 19084988 22248879.82 0.508165097 0.002570278 0.265350794
+T24_A_1 ATP 1 1806310 0 0 -0.01682653 0.265350794
+T24_A_1 ATP 2 258866 0 0 -0.009459709 0.265350794
+T24_A_1 ATP 3 85798 14252.78561 0.000325534 5.58E-10 0.265350794
+T24_A_1 ATP 4 374369 407193.2501 0.009300306 4.41E-09 0.265350794
+T24_A_1 ATP 5 13244554 14678662.66 0.335261105 -5.97E-08 0.265350794
+T24_A_1 ATP 6 4941708 4272347.48 0.097580547 -3.39E-07 0.265350794
+T24_A_1 ATP 7 2322763 1812518.822 0.041397985 4.36E-06 0.265350794
+T24_A_1 ATP 8 561200 348923.5778 0.007969425 1.67E-05 0.265350794
+T24_A_1 ATP 9 67223 0 0 -0.00017159 0.265350794
+T24_A_1 ATP 10 0 0 0 -0.000313331 0.265350794
+T24_A_1 CDP 0 1967227 2235716.774 0.803560624 0.006147115 0.146289689
+T24_A_1 CDP 1 91710 0 0 -0.050128618 0.146289689
+T24_A_1 CDP 2 17056 0 0 -0.014781574 0.146289689
+T24_A_1 CDP 3 0 0 0 -0.002058596 0.146289689
+T24_A_1 CDP 4 3295 2826.161937 0.001015778 1.83E-08 0.146289689
+T24_A_1 CDP 5 109786 118954.1319 0.042754457 -9.46E-07 0.146289689
+T24_A_1 CDP 6 30354 25475.17034 0.009156278 -2.21E-06 0.146289689
+T24_A_1 CDP 7 277000 290103.1056 0.104268768 7.82E-05 0.146289689
+T24_A_1 CDP 8 115300 109187.3827 0.039244095 9.76E-05 0.146289689
+T24_A_1 CDP 9 0 0 0 -0.00353898 0.146289689
+T24_A_1 CMP 0 950712 1072793.512 0.850714628 0.006358884 0.113220385
+T24_A_1 CMP 1 44235 0 0 -0.052822135 0.113220385
+T24_A_1 CMP 2 0 0 0 -0.017797677 0.113220385
+T24_A_1 CMP 3 0 0 0 -0.001478761 0.113220385
+T24_A_1 CMP 4 0 0 0 -0.000159119 0.113220385
+T24_A_1 CMP 5 37487 40250.87929 0.031918549 0.000109155 0.113220385
+T24_A_1 CMP 6 0 0 0 -0.001864512 0.113220385
+T24_A_1 CMP 7 95804 100308.7761 0.079543866 3.83E-05 0.113220385
+T24_A_1 CMP 8 49340 47696.63317 0.037822958 6.30E-05 0.113220385
+T24_A_1 CMP 9 0 0 0 -0.002394599 0.113220385
+T24_A_1 CTP 0 6516252 7471322.728 0.755239591 0.004691551 0.183202864
+T24_A_1 CTP 1 407203 0 0 -0.036206569 0.183202864
+T24_A_1 CTP 2 89633 0 0 -0.014516925 0.183202864
+T24_A_1 CTP 3 0 0 0 -0.002419375 0.183202864
+T24_A_1 CTP 4 21068 19274.01577 0.001948316 6.97E-08 0.183202864
+T24_A_1 CTP 5 449205 489687.1049 0.049500082 -2.31E-06 0.183202864
+T24_A_1 CTP 6 106859 85376.39825 0.008630284 -4.48E-06 0.183202864
+T24_A_1 CTP 7 1272961 1342466.718 0.135703416 0.000151959 0.183202864
+T24_A_1 CTP 8 511786 484525.4007 0.048978311 0.000154965 0.183202864
+T24_A_1 CTP 9 0 0 0 -0.005374419 0.183202864
+T24_A_1 GDP 0 3061395 3535320.944 0.355343213 0.003223208 0.33238682
+T24_A_1 GDP 1 179548 0 0 -0.022831203 0.33238682
+T24_A_1 GDP 2 28695 0 0 -0.006651115 0.33238682
+T24_A_1 GDP 3 23383 15161.24076 0.001523891 1.97E-09 0.33238682
+T24_A_1 GDP 4 134817 147748.6866 0.014850559 1.17E-08 0.33238682
+T24_A_1 GDP 5 4859923 5359634.521 0.538709153 -2.27E-07 0.33238682
+T24_A_1 GDP 6 988412 662930.8453 0.066632699 -9.62E-07 0.33238682
+T24_A_1 GDP 7 320117 168850.4067 0.016971541 1.91E-05 0.33238682
+T24_A_1 GDP 8 88474 59385.20438 0.005968943 4.50E-05 0.33238682
+T24_A_1 GDP 9 0 0 0 -0.000891112 0.33238682
+T24_A_1 GDP 10 0 0 0 -0.000182071 0.33238682
+T24_A_1 GMP 0 341649 391382.9273 0.409631729 0.004048066 0.297106267
+T24_A_1 GMP 1 17603 0 0 -0.02922692 0.297106267
+T24_A_1 GMP 2 0 0 0 -0.008990281 0.297106267
+T24_A_1 GMP 3 0 0 0 -0.000899975 0.297106267
+T24_A_1 GMP 4 10886 11993.58563 0.012552804 -1.23E-05 0.297106267
+T24_A_1 GMP 5 476498 521715.5958 0.546041349 0.000164949 0.297106267
+T24_A_1 GMP 6 65467 30358.60378 0.031774118 0.000809826 0.297106267
+T24_A_1 GMP 7 0 0 0 -0.011912937 0.297106267
+T24_A_1 GMP 8 0 0 0 -0.00123943 0.297106267
+T24_A_1 GMP 9 0 0 0 -0.000117007 0.297106267
+T24_A_1 GMP 10 0 0 0 -8.47E-06 0.297106267
+T24_A_1 GTP 0 3613118 4201465.761 0.354909212 0.003352021 0.331395041
+T24_A_1 GTP 1 208565 0 0 -0.023337539 0.331395041
+T24_A_1 GTP 2 60569 0 0 -0.00624782 0.331395041
+T24_A_1 GTP 3 0 0 0 -0.001288044 0.331395041
+T24_A_1 GTP 4 152409 169059.8434 0.014280944 2.15E-08 0.331395041
+T24_A_1 GTP 5 5893266 6548795.468 0.553194521 -4.06E-07 0.331395041
+T24_A_1 GTP 6 1092411 683935.7446 0.057773908 -1.44E-06 0.331395041
+T24_A_1 GTP 7 386743 171898.6028 0.014520741 2.75E-05 0.331395041
+T24_A_1 GTP 8 101066 62986.90596 0.005320675 5.33E-05 0.331395041
+T24_A_1 GTP 9 0 0 0 -0.000998634 0.331395041
+T24_A_1 GTP 10 0 0 0 -0.000214044 0.331395041
+T24_A_1 UDP 0 7687847 8751096.309 0.324841076 0.001540228 0.497568455
+T24_A_1 UDP 1 515296 0 0 -0.012644503 0.497568455
+T24_A_1 UDP 2 109604 0 0 -0.004640343 0.497568455
+T24_A_1 UDP 3 61111 43224.27853 0.001604487 2.64E-08 0.497568455
+T24_A_1 UDP 4 120431 125149.1629 0.004645542 5.14E-08 0.497568455
+T24_A_1 UDP 5 4300372 4653563.201 0.172740469 -2.71E-06 0.497568455
+T24_A_1 UDP 6 968408 774927.6673 0.028765349 -5.10E-06 0.497568455
+T24_A_1 UDP 7 8293279 8642193.246 0.32079859 0.000205988 0.497568455
+T24_A_1 UDP 8 4076491 3949469.688 0.146604487 0.000205202 0.497568455
+T24_A_1 UDP 9 75422 0 0 -0.008483425 0.497568455
+T24_A_1 UMP 0 8927365 10092857.54 0.324827298 0.001374722 0.499083109
+T24_A_1 UMP 1 617394 0 0 -0.011709416 0.499083109
+T24_A_1 UMP 2 94702 0 0 -0.003888134 0.499083109
+T24_A_1 UMP 3 59346 45292.19686 0.001457679 8.65E-09 0.499083109
+T24_A_1 UMP 4 142176 148899.2558 0.004792156 5.89E-08 0.499083109
+T24_A_1 UMP 5 4832425 5190696.222 0.167056735 -1.28E-06 0.499083109
+T24_A_1 UMP 6 1151298 938686.0928 0.030210559 -4.03E-06 0.499083109
+T24_A_1 UMP 7 9623722 9992123.995 0.321585302 0.000130304 0.499083109
+T24_A_1 UMP 8 4820558 4662902.068 0.150070272 0.000164662 0.499083109
+T24_A_1 UMP 9 65649 0 0 -0.007180831 0.499083109
+T24_A_1 UTP 0 12102993 13874447.33 0.330908955 0.001666932 0.493514798
+T24_A_1 UTP 1 807530 0 0 -0.013271364 0.493514798
+T24_A_1 UTP 2 238513 0 0 -0.004949212 0.493514798
+T24_A_1 UTP 3 89037 50791.52719 0.00121139 5.23E-08 0.493514798
+T24_A_1 UTP 4 188748 196161.81 0.004678507 1.20E-07 0.493514798
+T24_A_1 UTP 5 6522814 7110363.401 0.169583902 -4.52E-06 0.493514798
+T24_A_1 UTP 6 1571823 1285331.847 0.030655478 -7.23E-06 0.493514798
+T24_A_1 UTP 7 12679685 13260305.79 0.316261529 0.000278068 0.493514798
+T24_A_1 UTP 8 6323702 6150890.407 0.146700237 0.000232542 0.493514798
+T24_A_1 UTP 9 169793 0 0 -0.009138518 0.493514798
+T24_A_1 Glutamate 0 8004319 8570247.359 0.181397966 2.59E-07 0.592450676
+T24_A_1 Glutamate 1 934498 518730.5369 0.010979457 -5.97E-06 0.592450676
+T24_A_1 Glutamate 2 10822917 11294934.44 0.239068728 0.00026932 0.592450676
+T24_A_1 Glutamate 3 0 0 0 -0.007927953 0.592450676
+T24_A_1 Glutamate 4 17031802 17463505.2 0.369632776 9.47E-12 0.592450676
+T24_A_1 Glutamate 5 9472915 9398136.247 0.198921073 -2.74E-12 0.592450676
+T24_A_1 Alanine 0 23370689 24358244.7957967 0.213422524358863 6.58E-05 0.778330715016035
+T24_A_1 Alanine 1 552242 0 0 -0.00198139854241394 0.778330715016035
+T24_A_1 Alanine 2 2775985 2823646.86691813 0.0247402818753038 0 0.778330715016035
+T24_A_1 Alanine 3 86165520 86949664.3619863 0.761837193765833 -2.64E-16 0.778330715016035
+T24_A_1 Aspartate 0 11862810 12558492.2699028 0.613234481244536 0.000200507284131086 0.268878604885001
+T24_A_1 Aspartate 1 440984 0 0 -0.00447694653096255 0.268878604885001
+T24_A_1 Aspartate 2 2378869 2456161.54280634 0.119935014266428 -1.08E-14 0.268878604885001
+T24_A_1 Aspartate 3 4682293 4744550.04755052 0.231677626948993 -1.62E-14 0.268878604885001
+T24_A_1 Aspartate 4 767142 719899.409367064 0.0351528775400419 -1.16E-14 0.268878604885001
+T24_A_1 Glutamine 0 11951619 12774710.7633531 0.357686765967965 0.00105116108036055 0.456941993494779
+T24_A_1 Glutamine 1 0 0 0 -0.0190353878146893 0.456941993494779
+T24_A_1 Glutamine 2 6073721 6357795.67585396 0.178015723103887 -2.04E-11 0.456941993494779
+T24_A_1 Glutamine 3 2450771 2332494.56984921 0.0653089102980375 -1.60E-10 0.456941993494779
+T24_A_1 Glutamine 4 9171704 9364106.32603213 0.262191212778537 3.33E-11 0.456941993494779
+T24_A_1 Glutamine 5 4918274 4885691.13888485 0.136797387851571 1.38E-10 0.456941993494779
+T24_A_1 Glycine 0 523670183 539990286.990539 0.940243252999395 2.66E-05 0.0597567470006043
+T24_A_1 Glycine 1 10629726 0 0 -0.00122754845824217 0.0597567470006043
+T24_A_1 Glycine 2 34065729 34318845.5323041 0.0597567470006043 -3.93E-17 0.0597567470006043
+T24_A_1 Serine 0 1680121524 1755940589.92104 0.893433065646788 0 0.0622269428541303
+T24_A_1 Serine 1 153799845 100669598.509621 0.0512212933228717 0 0.0622269428541303
+T24_A_1 Serine 2 61621377 60096361.4698284 0.0305773878514993 0 0.0622269428541303
+T24_A_1 Serine 3 48833694 48679171.1326257 0.0247682531788402 -3.83E-18 0.0622269428541303
+T24_A_2 2_3-PG 0 26066 27367.17784 0.003205955 3.98E-06 0.991632969
+T24_A_2 2_3-PG 1 0 0 0 -0.00011114 0.991632969
+T24_A_2 2_3-PG 2 128846 132170.3807 0.015483229 0 0.991632969
+T24_A_2 2_3-PG 3 8231518 8376820.028 0.981310816 0 0.991632969
+T24_A_2 2-OHGLu 0 3009929 3216178.72 0.234383527 0.00010628 0.555853002
+T24_A_2 2-OHGLu 1 142587 0 0 -0.001898424 0.555853002
+T24_A_2 2-OHGLu 2 2607369 2691689.195 0.196160619 7.16E-13 0.555853002
+T24_A_2 2-OHGLu 3 867798 804919.6602 0.058659647 4.68E-13 0.555853002
+T24_A_2 2-OHGLu 4 4642297 4706821.45 0.343016204 -2.19E-13 0.555853002
+T24_A_2 2-OHGLu 5 2340095 2302254.26 0.167780003 -3.76E-13 0.555853002
+T24_A_2 6-PG 0 78031 84940.35902 0.005878683 2.99E-05 0.972493931
+T24_A_2 6-PG 1 0 0 0 -0.000386105 0.972493931
+T24_A_2 6-PG 2 0 0 0 -0.000124806 0.972493931
+T24_A_2 6-PG 3 0 0 0 -8.09E-06 0.972493931
+T24_A_2 6-PG 4 34677 36334.93958 0.002514724 -3.36E-17 0.972493931
+T24_A_2 6-PG 5 1738669 1802278.633 0.124734868 1.65E-17 0.972493931
+T24_A_2 6-PG 6 12235938 12525321.98 0.866871725 1.32E-16 0.972493931
+T24_A_2 a-KG 0 988320 1056307.521 0.144179503 -1.61E-17 0.618176425
+T24_A_2 a-KG 1 99611 46821.38405 0.006390832 -2.01E-18 0.618176425
+T24_A_2 a-KG 2 1529520 1596531.466 0.217916761 0 0.618176425
+T24_A_2 a-KG 3 519350 483118.3355 0.065942692 0 0.618176425
+T24_A_2 a-KG 4 2709660 2762185.304 0.377021366 -6.43E-17 0.618176425
+T24_A_2 a-KG 5 1398316 1381372.254 0.188548847 3.21E-17 0.618176425
+T24_A_2 Cit 0 2560445 2780310.907 0.184131935 -9.29E-17 0.501361946
+T24_A_2 Cit 1 331432 167996.5509 0.011125925 -8.13E-17 0.501361946
+T24_A_2 Cit 2 2903970 3032109.913 0.200807853 -1.24E-16 0.501361946
+T24_A_2 Cit 3 1384122 1309751.157 0.086741024 -4.64E-17 0.501361946
+T24_A_2 Cit 4 3862105 3925133.167 0.259950196 9.29E-17 0.501361946
+T24_A_2 Cit 5 3755060 3745478.97 0.248052219 3.10E-17 0.501361946
+T24_A_2 Cit 6 244024 138777.7634 0.009190849 1.90E-16 0.501361946
+T24_A_2 Fru6P 0 0 0 0 0 0.996518132
+T24_A_2 Fru6P 1 0 0 0 0 0.996518132
+T24_A_2 Fru6P 2 0 0 0 0 0.996518132
+T24_A_2 Fru6P 3 0 9.08E-12 2.76E-18 -2.67E-18 0.996518132
+T24_A_2 Fru6P 4 0 0 0 -9.95E-20 0.996518132
+T24_A_2 Fru6P 5 66439 68739.12792 0.020891211 0 0.996518132
+T24_A_2 Fru6P 6 3148514 3221598.091 0.979108789 0 0.996518132
+T24_A_2 FruBP 0 7774 8501.84168 0.000667182 3.60E-06 0.990460984
+T24_A_2 FruBP 1 0 0 0 -4.44E-05 0.990460984
+T24_A_2 FruBP 2 0 0 0 -1.68E-05 0.990460984
+T24_A_2 FruBP 3 14633 15569.33664 0.001221804 -1.78E-13 0.990460984
+T24_A_2 FruBP 4 8317 8166.814379 0.000640891 -1.74E-13 0.990460984
+T24_A_2 FruBP 5 590879 615276.2002 0.048283811 3.02E-13 0.990460984
+T24_A_2 FruBP 6 11739991 12095394.62 0.949186312 -1.52E-14 0.990460984
+T24_A_2 Fru1P 0 0 0 0 0 0.986366756
+T24_A_2 Fru1P 1 56598 60896.74846 0.009540546 3.50E-05 0.986366756
+T24_A_2 Fru1P 2 0 0 0 -0.000532555 0.986366756
+T24_A_2 Fru1P 3 0 0 0 -0.000180283 0.986366756
+T24_A_2 Fru1P 4 0 0 0 -9.96E-06 0.986366756
+T24_A_2 Fru1P 5 210365 217637.4606 0.034096734 6.07E-17 0.986366756
+T24_A_2 Fru1P 6 5967245 6104407.335 0.95636272 0 0.986366756
+T24_A_2 Fum 0 934793 985779.3926 0.492302496 5.86E-17 0.324629472
+T24_A_2 Fum 1 113085 74299.66462 0.037105574 -7.33E-18 0.324629472
+T24_A_2 Fum 2 334216 341705.372 0.170649142 0 0.324629472
+T24_A_2 Fum 3 556147 559981.3751 0.279657123 0 0.324629472
+T24_A_2 Fum 4 47031 40619.72384 0.020285666 7.33E-18 0.324629472
+T24_A_2 Glc6P 0 0 0 0 0 0.994836191
+T24_A_2 Glc6P 1 0 0 0 0 0.994836191
+T24_A_2 Glc6P 2 0 0 0 0 0.994836191
+T24_A_2 Glc6P 3 0 6.97E-12 4.45E-18 -4.31E-18 0.994836191
+T24_A_2 Glc6P 4 0 0 0 -1.61E-19 0.994836191
+T24_A_2 Glc6P 5 46914 48538.16956 0.030982854 -4.75E-18 0.994836191
+T24_A_2 Glc6P 6 1483881 1518075.712 0.969017146 0 0.994836191
+T24_A_2 Gly3P 0 598526 627381.8726 0.540986832 0.000372033 0.306008778
+T24_A_2 Gly3P 1 9542 0 0 -0.010386807 0.306008778
+T24_A_2 Gly3P 2 526266 532317.0977 0.459013168 9.31E-05 0.306008778
+T24_A_2 Gly3P 3 0 0 0 -0.006639889 0.306008778
+T24_A_2 IsoCit 0 220366 239288.8488 0.24972057 2.15E-08 0.468151284
+T24_A_2 IsoCit 1 16269 1292.808105 0.001349168 2.32E-08 0.468151284
+T24_A_2 IsoCit 2 160540 166709.5901 0.173977242 -1.50E-06 0.468151284
+T24_A_2 IsoCit 3 59394 54485.9662 0.056861265 -1.54E-06 0.468151284
+T24_A_2 IsoCit 4 282059 288846.3519 0.301438517 0.000104373 0.468151284
+T24_A_2 IsoCit 5 209697 207602.8573 0.216653238 0.000104857 0.468151284
+T24_A_2 IsoCit 6 0 0 0 -0.007339152 0.468151284
+T24_A_2 Mal 0 10408720 11005711.47 0.386390531 0 0.39511073
+T24_A_2 Mal 1 1730172 1318049.312 0.046274316 8.26E-18 0.39511073
+T24_A_2 Mal 2 5418729 5554307.727 0.195001652 -3.31E-17 0.39511073
+T24_A_2 Mal 3 9730388 9831574.119 0.345168703 0 0.39511073
+T24_A_2 Mal 4 887004 773745.4886 0.027164798 4.13E-18 0.39511073
+T24_A_2 P5P 0 36562 39240.24465 0.014294427 5.04E-05 0.981187602
+T24_A_2 P5P 1 0 0 0 -0.000789879 0.981187602
+T24_A_2 P5P 2 0 0 0 -0.000241863 0.981187602
+T24_A_2 P5P 3 0 0 0 -1.31E-05 0.981187602
+T24_A_2 P5P 4 60098 62012.38259 0.022589856 2.20E-13 0.981187602
+T24_A_2 P5P 5 2590850 2643890.256 0.963115717 -3.12E-15 0.981187602
+T24_A_2 PEP 0 6358 6656.833513 0.022138047 3.01E-05 0.977861953
+T24_A_2 PEP 1 0 0 0 -0.000754858 0.977861953
+T24_A_2 PEP 2 0 0 0 -0.000273953 0.977861953
+T24_A_2 PEP 3 289648 294039.6739 0.977861953 -2.28E-12 0.977861953
+T24_A_2 PRPP 0 5217 5677.690959 0.005033855 2.20E-05 0.989877877
+T24_A_2 PRPP 1 0 0 0 -0.000290012 0.989877877
+T24_A_2 PRPP 2 0 0 0 -0.000144664 0.989877877
+T24_A_2 PRPP 3 0 0 0 -8.39E-06 0.989877877
+T24_A_2 PRPP 4 27402 28695.31664 0.025441341 -9.61E-15 0.989877877
+T24_A_2 PRPP 5 1055931 1093528.098 0.969524804 -6.42E-16 0.989877877
+T24_A_2 Pyr 0 3114006 3240821.548 0.306520093 0 0.688262843
+T24_A_2 Pyr 1 108964 4493.800984 0.000425028 0 0.688262843
+T24_A_2 Pyr 2 154946 156491.6574 0.014801135 0 0.688262843
+T24_A_2 Pyr 3 7118386 7171142.753 0.678253743 0 0.688262843
+T24_A_2 Rib1P 0 196011 210369.2247 0.350493044 0.001255464 0.646721355
+T24_A_2 Rib1P 1 0 0 0 -0.019691606 0.646721355
+T24_A_2 Rib1P 2 0 0 0 -0.00602962 0.646721355
+T24_A_2 Rib1P 3 0 0 0 -0.000327688 0.646721355
+T24_A_2 Rib1P 4 8106 8359.719623 0.013928005 -1.20E-14 0.646721355
+T24_A_2 Rib1P 5 373819 381480.4707 0.635578952 -1.86E-14 0.646721355
+T24_A_2 Sed7P 0 29286 32194.29261 0.009723025 5.94E-05 0.98203847
+T24_A_2 Sed7P 1 0 0 0 -0.000731756 0.98203847
+T24_A_2 Sed7P 2 6690 6477.474026 0.001956267 8.44E-06 0.98203847
+T24_A_2 Sed7P 3 0 0 0 -0.000125818 0.98203847
+T24_A_2 Sed7P 4 0 0 0 -4.31E-05 0.98203847
+T24_A_2 Sed7P 5 13265 13901.42014 0.004198379 1.03E-13 0.98203847
+T24_A_2 Sed7P 6 126410 130761.6727 0.039491441 -5.09E-14 0.98203847
+T24_A_2 Sed7P 7 3050036 3127804.714 0.944630888 1.44E-16 0.98203847
+T24_A_2 Suc 0 9340366 9852083.212 0.49475274 0 0.288237022
+T24_A_2 Suc 1 3278725 2984827.25 0.149892305 -2.36E-17 0.288237022
+T24_A_2 Suc 2 3365942 3367051.992 0.169086899 -2.36E-17 0.288237022
+T24_A_2 Suc 3 1640415 1596839.948 0.080190242 1.18E-17 0.288237022
+T24_A_2 Suc 4 2110520 2112342.935 0.106077814 0 0.288237022
+T24_A_2 ADP 0 13999422 16218349.37 0.49873021 0.002025478 0.27088157
+T24_A_2 ADP 1 1404395 0 0 -0.013579427 0.27088157
+T24_A_2 ADP 2 133929 0 0 -0.008253195 0.27088157
+T24_A_2 ADP 3 65042 26323.65255 0.000809478 -3.71E-12 0.27088157
+T24_A_2 ADP 4 355135 387751.1824 0.011923731 8.87E-10 0.27088157
+T24_A_2 ADP 5 9971454 10962619 0.337111327 -3.66E-09 0.27088157
+T24_A_2 ADP 6 3686264 3169586.948 0.097467919 -8.91E-08 0.27088157
+T24_A_2 ADP 7 1730269 1409076.35 0.043330485 3.65E-07 0.27088157
+T24_A_2 ADP 8 478514 345577.5753 0.010626851 7.04E-06 0.27088157
+T24_A_2 ADP 9 48950 0 0 -1.95E-05 0.27088157
+T24_A_2 ADP 10 0 0 0 -0.000289299 0.27088157
+T24_A_2 AMP 0 2503373 2867917.528 0.573498184 0.004346515 0.22612141
+T24_A_2 AMP 1 172356 0 0 -0.031555662 0.22612141
+T24_A_2 AMP 2 6501 0 0 -0.010082451 0.22612141
+T24_A_2 AMP 3 0 0 0 -0.00111047 0.22612141
+T24_A_2 AMP 4 47095 51548.59081 0.010308185 2.67E-09 0.22612141
+T24_A_2 AMP 5 1450689 1583684.758 0.316689836 -7.92E-08 0.22612141
+T24_A_2 AMP 6 420500 334668.4177 0.066923727 -4.96E-07 0.22612141
+T24_A_2 AMP 7 164504 128272.722 0.025650728 1.03E-05 0.22612141
+T24_A_2 AMP 8 46077 34651.85608 0.00692934 3.66E-05 0.22612141
+T24_A_2 AMP 9 0 0 0 -0.000785591 0.22612141
+T24_A_2 AMP 10 0 0 0 -0.000131241 0.22612141
+T24_A_2 ATP 0 10801531 12578333.48 0.511032246 0.003090997 0.262665128
+T24_A_2 ATP 1 934985 0 0 -0.020583921 0.262665128
+T24_A_2 ATP 2 134347 0 0 -0.010049248 0.262665128
+T24_A_2 ATP 3 50116 9886.015715 0.000401649 4.25E-10 0.262665128
+T24_A_2 ATP 4 201538 218668.0257 0.00888404 3.47E-09 0.262665128
+T24_A_2 ATP 5 7553204 8372213.582 0.340146103 -4.48E-08 0.262665128
+T24_A_2 ATP 6 2723016 2332148.989 0.094750496 -2.75E-07 0.262665128
+T24_A_2 ATP 7 1218819 925644.0631 0.037607046 3.26E-06 0.262665128
+T24_A_2 ATP 8 290811 176686.6404 0.007178421 1.39E-05 0.262665128
+T24_A_2 ATP 9 35505 0 0 -0.000128537 0.262665128
+T24_A_2 ATP 10 0 0 0 -0.000287159 0.262665128
+T24_A_2 CDP 0 1728619 1963869.99 0.806927618 0.006447212 0.144598702
+T24_A_2 CDP 1 75208 0 0 -0.05280394 0.144598702
+T24_A_2 CDP 2 15626 0 0 -0.01459572 0.144598702
+T24_A_2 CDP 3 0 0 0 -0.002072055 0.144598702
+T24_A_2 CDP 4 0 0 0 -0.000277494 0.144598702
+T24_A_2 CDP 5 89510 97142.80976 0.039914667 -9.51E-07 0.144598702
+T24_A_2 CDP 6 26041 22205.67456 0.009124011 -2.22E-06 0.144598702
+T24_A_2 CDP 7 244273 256028.6686 0.105198717 7.86E-05 0.144598702
+T24_A_2 CDP 8 99982 94515.12474 0.038834986 9.81E-05 0.144598702
+T24_A_2 CDP 9 0 0 0 -0.003556648 0.144598702
+T24_A_2 CMP 0 520698 587966.0884 0.820183861 0.005563748 0.133502934
+T24_A_2 CMP 1 27424 0 0 -0.045921219 0.133502934
+T24_A_2 CMP 2 0 0 0 -0.017064317 0.133502934
+T24_A_2 CMP 3 0 0 0 -0.001417828 0.133502934
+T24_A_2 CMP 4 0 0 0 -0.000152562 0.133502934
+T24_A_2 CMP 5 31128 33426.99119 0.046629014 0.000158703 0.133502934
+T24_A_2 CMP 6 0 0 0 -0.002708375 0.133502934
+T24_A_2 CMP 7 66581 69619.41398 0.097115669 4.21E-05 0.133502934
+T24_A_2 CMP 8 27301 25858.58434 0.036071457 6.94E-05 0.133502934
+T24_A_2 CMP 9 0 0 0 -0.002637024 0.133502934
+T24_A_2 CTP 0 4455716 5103831.891 0.769789912 0.005502638 0.172278526
+T24_A_2 CTP 1 241877 0 0 -0.04294544 0.172278526
+T24_A_2 CTP 2 57557 0 0 -0.015476802 0.172278526
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+T24_A_2 CTP 4 12566 11147.44144 0.001681323 6.60E-08 0.172278526
+T24_A_2 CTP 5 280169 305459.3266 0.04607117 -2.19E-06 0.172278526
+T24_A_2 CTP 6 68880 55686.87115 0.008399021 -4.25E-06 0.172278526
+T24_A_2 CTP 7 813585 858189.1445 0.129437129 0.000144124 0.172278526
+T24_A_2 CTP 8 314057 295847.4165 0.044621446 0.000146975 0.172278526
+T24_A_2 CTP 9 0 0 0 -0.005097293 0.172278526
+T24_A_2 GDP 0 2332229 2693122.195 0.361553832 0.003299546 0.328737224
+T24_A_2 GDP 1 135669 0 0 -0.02339543 0.328737224
+T24_A_2 GDP 2 22319 0 0 -0.006707558 0.328737224
+T24_A_2 GDP 3 17934 11686.60161 0.001568936 1.96E-09 0.328737224
+T24_A_2 GDP 4 107452 117848.1387 0.015821208 1.17E-08 0.328737224
+T24_A_2 GDP 5 3622790 3994605.075 0.53627896 -2.27E-07 0.328737224
+T24_A_2 GDP 6 706353 460725.0348 0.061852708 -9.67E-07 0.328737224
+T24_A_2 GDP 7 234004 123092.7414 0.0165253 1.91E-05 0.328737224
+T24_A_2 GDP 8 68232 47664.9378 0.006399056 4.53E-05 0.328737224
+T24_A_2 GDP 9 0 0 0 -0.000892706 0.328737224
+T24_A_2 GDP 10 0 0 0 -0.000190055 0.328737224
+T24_A_2 GMP 0 221489 254251.6163 0.407287183 0.003247187 0.298957488
+T24_A_2 GMP 1 14904 0 0 -0.023129299 0.298957488
+T24_A_2 GMP 2 0 0 0 -0.008896599 0.298957488
+T24_A_2 GMP 3 0 0 0 -0.000890597 0.298957488
+T24_A_2 GMP 4 8020 8843.49158 0.014166442 -1.27E-05 0.298957488
+T24_A_2 GMP 5 307045 336080.3616 0.538369139 0.000169663 0.298957488
+T24_A_2 GMP 6 47305 25080.89579 0.040177237 0.000834779 0.298957488
+T24_A_2 GMP 7 0 0 0 -0.012254091 0.298957488
+T24_A_2 GMP 8 0 0 0 -0.00137138 0.298957488
+T24_A_2 GMP 9 0 0 0 -0.000124226 0.298957488
+T24_A_2 GMP 10 0 0 0 -9.56E-06 0.298957488
+T24_A_2 GTP 0 1487236 1729537.207 0.355681707 0.003338905 0.328972661
+T24_A_2 GTP 1 88104 0 0 -0.0229285 0.328972661
+T24_A_2 GTP 2 19732 0 0 -0.007366797 0.328972661
+T24_A_2 GTP 3 0 0 0 -0.001291733 0.328972661
+T24_A_2 GTP 4 63745 70725.93719 0.014544886 2.07E-08 0.328972661
+T24_A_2 GTP 5 2503500 2782073.874 0.572137322 -3.89E-07 0.328972661
+T24_A_2 GTP 6 372297 189448.0329 0.038960249 -1.39E-06 0.328972661
+T24_A_2 GTP 7 145902 59847.51587 0.012307724 2.63E-05 0.328972661
+T24_A_2 GTP 8 43291 30965.56731 0.006368112 5.18E-05 0.328972661
+T24_A_2 GTP 9 0 0 0 -0.000956122 0.328972661
+T24_A_2 GTP 10 0 0 0 -0.000233169 0.328972661
+T24_A_2 UDP 0 7020995 7995093.075 0.317346168 0.001392878 0.503210198
+T24_A_2 UDP 1 494413 0 0 -0.011375822 0.503210198
+T24_A_2 UDP 2 102975 0 0 -0.004412494 0.503210198
+T24_A_2 UDP 3 57324 41143.60131 0.001633097 2.69E-08 0.503210198
+T24_A_2 UDP 4 118773 123796.094 0.004913791 5.25E-08 0.503210198
+T24_A_2 UDP 5 4021559 4351388.195 0.172717985 -2.77E-06 0.503210198
+T24_A_2 UDP 6 952509 774837.5878 0.030755332 -5.21E-06 0.503210198
+T24_A_2 UDP 7 7854283 8184232.418 0.324853603 0.000210392 0.503210198
+T24_A_2 UDP 8 3845167 3723111.105 0.147780023 0.000209589 0.503210198
+T24_A_2 UDP 9 69005 0 0 -0.008664799 0.503210198
+T24_A_2 UMP 0 6612779 7472639.169 0.321063727 0.001494751 0.502010093
+T24_A_2 UMP 1 428557 0 0 -0.012842425 0.502010093
+T24_A_2 UMP 2 72957 0 0 -0.003721553 0.502010093
+T24_A_2 UMP 3 44504 34155.08191 0.001467481 8.82E-09 0.502010093
+T24_A_2 UMP 4 108573 113794.5688 0.004889211 6.01E-08 0.502010093
+T24_A_2 UMP 5 3624005 3892543.973 0.167244082 -1.31E-06 0.502010093
+T24_A_2 UMP 6 811799 648974.0373 0.027883325 -4.11E-06 0.502010093
+T24_A_2 UMP 7 7370645 7657497.326 0.329006202 0.000132889 0.502010093
+T24_A_2 UMP 8 3579277 3455024.933 0.148445972 0.000167928 0.502010093
+T24_A_2 UMP 9 48331 0 0 -0.007323251 0.502010093
+T24_A_2 UTP 0 8569698 9822895.553 0.327019999 0.001680748 0.496133375
+T24_A_2 UTP 1 564083 0 0 -0.013379774 0.496133375
+T24_A_2 UTP 2 165857 0 0 -0.004995094 0.496133375
+T24_A_2 UTP 3 64958 38104.0243 0.001268544 5.28E-08 0.496133375
+T24_A_2 UTP 4 139603 145305.8033 0.004837464 1.21E-07 0.496133375
+T24_A_2 UTP 5 4708691 5132543.055 0.170870617 -4.57E-06 0.496133375
+T24_A_2 UTP 6 1083383 872324.617 0.02904109 -7.32E-06 0.496133375
+T24_A_2 UTP 7 9251233 9679706.825 0.322253016 0.000281371 0.496133375
+T24_A_2 UTP 8 4478612 4346718.954 0.144709268 0.000235305 0.496133375
+T24_A_2 UTP 9 122316 0 0 -0.00924707 0.496133375
+T24_A_2 Glutamate 0 7507502 8038304.389 0.190024556 2.61E-07 0.589190939
+T24_A_2 Glutamate 1 535518 125344.8429 0.002963137 -6.03E-06 0.589190939
+T24_A_2 Glutamate 2 9788852 10230644.51 0.241851215 0.000272279 0.589190939
+T24_A_2 Glutamate 3 0 0 0 -0.008015062 0.589190939
+T24_A_2 Glutamate 4 15120956 15504153.16 0.36651633 1.18E-11 0.589190939
+T24_A_2 Glutamate 5 8468489 8402951.134 0.198644762 -6.51E-13 0.589190939
+T24_A_2 Alanine 0 21238142 22142620.8021233 0.210272876993444 0 0.780213726867131
+T24_A_2 Alanine 1 826602 125116.568401705 0.00118814394341481 0 0.780213726867131
+T24_A_2 Alanine 2 2710794 2755169.07580148 0.0261639005314399 0 0.780213726867131
+T24_A_2 Alanine 3 79558999 80281311.1908994 0.7623750785317 0 0.780213726867131
+T24_A_2 Aspartate 0 20443386 21649634.1645916 0.755852129441776 0 0.158962196117634
+T24_A_2 Aspartate 1 1245646 345790.674931823 0.0120725651067026 0 0.158962196117634
+T24_A_2 Aspartate 2 2351013 2408829.36195787 0.0840992872607313 0 0.158962196117634
+T24_A_2 Aspartate 3 3862552 3904754.8806012 0.136326427920786 0 0.158962196117634
+T24_A_2 Aspartate 4 376301 333675.540081126 0.0116495902700031 0 0.158962196117634
+T24_A_2 Glutamine 0 9626621 10289593.3087746 0.394346261334926 0.00116101386257697 0.430744256547623
+T24_A_2 Glutamine 1 0 0 0 -0.0210247019567943 0.430744256547623
+T24_A_2 Glutamine 2 4080774 4269578.49519186 0.163630599046039 -1.84E-12 0.430744256547623
+T24_A_2 Glutamine 3 1719672 1643011.95455286 0.0629680495782074 -7.45E-13 0.430744256547623
+T24_A_2 Glutamine 4 6585640 6724620.59315617 0.257719514292717 1.10E-12 0.430744256547623
+T24_A_2 Glutamine 5 3194763 3165983.42813674 0.121335575748108 4.13E-14 0.430744256547623
+T24_A_2 Glycine 0 421378209 434522921.675196 0.927928532826468 0 0.0709634104184425
+T24_A_2 Glycine 1 10132260 1037743.83817362 0.0022161135101774 0 0.0709634104184425
+T24_A_2 Glycine 2 32471951 32711304.0440702 0.0698553536633538 0 0.0709634104184425
+T24_A_2 Serine 0 1518295536 1586811859.18687 0.904684539049209 0 0.0564746407323709
+T24_A_2 Serine 1 126117017 77667337.6864193 0.044280258675419 0 0.0564746407323709
+T24_A_2 Serine 2 50247871 49045099.5083873 0.027961943304422 -4.29E-18 0.0564746407323709
+T24_A_2 Serine 3 40588182 40470373.2459848 0.0230732589709498 0 0.0564746407323709
diff -r 000000000000 -r 3cb0128a59a6 test-data/TRACER_dataMatrix.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/TRACER_dataMatrix.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,24 @@
+ID A_T0_endo-1 A_T0_endo-2 Cont_T0_endo-1 Cont_T0_endo-2 A_T24_endo-1 A_T24_endo-2 Cont_T24_endo-1 Cont_T24_endo-2 A_T0_exo-1 A_T0_exo-2 Cont_T0_exo-1 Cont_T0_exo-2 A_T24_exo-1 A_T24_exo-2 Cont_T24_exo-1 Cont_T24_exo-2
+Peak1 206171.4626 285834.0353 298441.8262 268050.3636 36413.27637 27367.17784 26381.30429 23698.7623 206171.4626 285834.0353 298441.8262 268050.3636 36413.27637 27367.17784 26381.30429 23698.7623
+Peak2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
+Peak3 133780.182 161461.2364 200778.0533 197229.6694 182631.3947 132170.3807 146120.9923 89966.23931 133780.182 161461.2364 200778.0533 197229.6694 182631.3947 132170.3807 146120.9923 89966.23931
+Peak4 8358749.348 10271010.45 11787744.65 11554464.86 10505228.3 8376820.028 9033424.374 6122480.462 8358749.348 10271010.45 11787744.65 11554464.86 10505228.3 8376820.028 9033424.374 6122480.462
+Peak5 5550339.322 6072872.833 5893256.269 7454336.274 3855047.791 3216178.72 4066632.965 5550339.322 6072872.833 5893256.269 7454336.274 3855047.791 3216178.72 3102049.195 4066632.965
+Peak6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
+Peak7 62163.30727 108839.8963 9976.217534 53035.94662 3114533.603 2691689.195 1611494.416 62163.30727 108839.8963 9976.217534 53035.94662 3114533.603 2691689.195 1845577.773 1611494.416
+Peak8 33950.03875 57015.80123 16218.60873 34068.8323 964673.6406 804919.6602 479959.6627 33950.03875 57015.80123 16218.60873 34068.8323 964673.6406 804919.6602 474922.8927 479959.6627
+Peak9 31513.15643 43506.47502 18965.84568 23046.25122 5436469.924 4706821.45 2732129.436 31513.15643 43506.47502 18965.84568 23046.25122 5436469.924 4706821.45 3200529.756 2732129.436
+Peak10 27688.74195 43567.73063 0 17896.32501 2769721.539 2302254.26 1298081.886 27688.74195 43567.73063 0 17896.32501 2769721.539 2302254.26 1488534.123 1298081.886
+Peak11 309932.3475 342540.1698 253560.3827 242260.6594 101608.1805 84940.35902 85240.79781 67359.24717 309932.3475 342540.1698 253560.3827 242260.6594 101608.1805 84940.35902 85240.79781 67359.24717
+Peak12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
+Peak13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
+Peak14 7664.136895 8906.391308 0 0 0 0 0 0 7664.136895 8906.391308 0 0 0 0 0 0
+Peak15 11950.01113 11674.22491 9922.705217 15475.23458 45346.04708 36334.93958 34524.35854 26037.70094 11950.01113 11674.22491 9922.705217 15475.23458 45346.04708 36334.93958 34524.35854 26037.70094
+Peak16 520904.6672 608128.1002 405342.3913 815587.5165 2390706.721 1802278.633 1807036.326 1207909.718 520904.6672 608128.1002 405342.3913 815587.5165 2390706.721 1802278.633 1807036.326 1207909.718
+Peak17 7423820.948 8341569.748 5394323.444 7384800.665 15231875.3 12525321.98 11279297.92 8040213.605 7423820.948 8341569.748 5394323.444 7384800.665 15231875.3 12525321.98 11279297.92 8040213.605
+Peak18 441807.2042 612669.4773 552526.6043 482434.0877 1476617.063 1056307.521 572619.741 546375.578 441807.2042 612669.4773 552526.6043 482434.0877 1476617.063 1056307.521 572619.741 546375.578
+Peak19 6581.125045 12456.03716 0 2085.213699 77677.31383 46821.38405 28170.23998 32113.8241 6581.125045 12456.03716 0 2085.213699 77677.31383 46821.38405 28170.23998 32113.8241
+Peak20 70778.42058 118643.5176 46309.55877 54983.84668 1907292.33 1596531.466 636158.2851 415566.8382 70778.42058 118643.5176 46309.55877 54983.84668 1907292.33 1596531.466 636158.2851 415566.8382
+Peak21 22143.37798 32170.99354 13728.65106 12489.92256 623361.4049 483118.3355 149649.632 103268.9093 22143.37798 32170.99354 13728.65106 12489.92256 623361.4049 483118.3355 149649.632 103268.9093
+Peak22 21225.1587 33085.30969 9561.259531 10809.82522 3267732.931 2762185.304 1099424.672 647876.2431 21225.1587 33085.30969 9561.259531 10809.82522 3267732.931 2762185.304 1099424.672 647876.2431
+Peak23 0 0 0 0 1721462.381 1381372.254 489385.3877 299919.5187 0 0 0 0 1721462.381 1381372.254 489385.3877 299919.5187
diff -r 000000000000 -r 3cb0128a59a6 test-data/TRACER_generic_sheet.xlsx
Binary file test-data/TRACER_generic_sheet.xlsx has changed
diff -r 000000000000 -r 3cb0128a59a6 test-data/TRACER_metabo_4.xlsx
Binary file test-data/TRACER_metabo_4.xlsx has changed
diff -r 000000000000 -r 3cb0128a59a6 test-data/isotopologuesCorrValues.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/isotopologuesCorrValues.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,24 @@
+ID A_T0_endo-1 A_T0_endo-2 Cont_T0_endo-1 Cont_T0_endo-2 A_T24_endo-1 A_T24_endo-2 Cont_T24_endo-1 Cont_T24_endo-2 A_T0_exo-1 A_T0_exo-2 Cont_T0_exo-1 Cont_T0_exo-2 A_T24_exo-1 A_T24_exo-2 Cont_T24_exo-1 Cont_T24_exo-2
+2-OHGLu_m+0 5550339.322 6072872.833 5893256.269 7454336.274 3855047.791 3216178.72 4066632.965 5550339.322 6072872.833 5893256.269 7454336.274 3855047.791 3216178.72 3102049.195 4066632.965
+2-OHGLu_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+2-OHGLu_m+2 62163.30727 108839.8963 9976.217534 53035.94662 3114533.603 2691689.195 1611494.416 62163.30727 108839.8963 9976.217534 53035.94662 3114533.603 2691689.195 1845577.773 1611494.416
+2-OHGLu_m+3 33950.03875 57015.80123 16218.60873 34068.8323 964673.6406 804919.6602 479959.6627 33950.03875 57015.80123 16218.60873 34068.8323 964673.6406 804919.6602 474922.8927 479959.6627
+2-OHGLu_m+4 31513.15643 43506.47502 18965.84568 23046.25122 5436469.924 4706821.45 2732129.436 31513.15643 43506.47502 18965.84568 23046.25122 5436469.924 4706821.45 3200529.756 2732129.436
+2-OHGLu_m+5 27688.74195 43567.73063 0.0 17896.32501 2769721.539 2302254.26 1298081.886 27688.74195 43567.73063 0.0 17896.32501 2769721.539 2302254.26 1488534.123 1298081.886
+2_3-PG_m+0 206171.4626 285834.0353 298441.8262 268050.3636 36413.27637 27367.17784 26381.30429 23698.7623 206171.4626 285834.0353 298441.8262 268050.3636 36413.27637 27367.17784 26381.30429 23698.7623
+2_3-PG_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+2_3-PG_m+2 133780.182 161461.2364 200778.0533 197229.6694 182631.3947 132170.3807 146120.9923 89966.23931 133780.182 161461.2364 200778.0533 197229.6694 182631.3947 132170.3807 146120.9923 89966.23931
+2_3-PG_m+3 8358749.348 10271010.45 11787744.65 11554464.86 10505228.3 8376820.028 9033424.374 6122480.462 8358749.348 10271010.45 11787744.65 11554464.86 10505228.3 8376820.028 9033424.374 6122480.462
+6-PG_m+0 309932.3475 342540.1698 253560.3827 242260.6594 101608.1805 84940.35902 85240.79781 67359.24717 309932.3475 342540.1698 253560.3827 242260.6594 101608.1805 84940.35902 85240.79781 67359.24717
+6-PG_m+1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+6-PG_m+2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+6-PG_m+3 7664.136895 8906.391308 0.0 0.0 0.0 0.0 0.0 0.0 7664.136895 8906.391308 0.0 0.0 0.0 0.0 0.0 0.0
+6-PG_m+4 11950.01113 11674.22491 9922.705217 15475.23458 45346.04708 36334.93958 34524.35854 26037.70094 11950.01113 11674.22491 9922.705217 15475.23458 45346.04708 36334.93958 34524.35854 26037.70094
+6-PG_m+5 520904.6672 608128.1002 405342.3913 815587.5165 2390706.721 1802278.633 1807036.326 1207909.718 520904.6672 608128.1002 405342.3913 815587.5165 2390706.721 1802278.633 1807036.326 1207909.718
+6-PG_m+6 7423820.948 8341569.748 5394323.444 7384800.665 15231875.3 12525321.98 11279297.92 8040213.605 7423820.948 8341569.748 5394323.444 7384800.665 15231875.3 12525321.98 11279297.92 8040213.605
+a-KG_m+0 441807.2042 612669.4773 552526.6043 482434.0877 1476617.063 1056307.521 572619.741 546375.578 441807.2042 612669.4773 552526.6043 482434.0877 1476617.063 1056307.521 572619.741 546375.578
+a-KG_m+1 6581.125045 12456.03716 0.0 2085.213699 77677.31383 46821.38405 28170.23998 32113.8241 6581.125045 12456.03716 0.0 2085.213699 77677.31383 46821.38405 28170.23998 32113.8241
+a-KG_m+2 70778.42058 118643.5176 46309.55877 54983.84668 1907292.33 1596531.466 636158.2851 415566.8382 70778.42058 118643.5176 46309.55877 54983.84668 1907292.33 1596531.466 636158.2851 415566.8382
+a-KG_m+3 22143.37798 32170.99354 13728.65106 12489.92256 623361.4049 483118.3355 149649.632 103268.9093 22143.37798 32170.99354 13728.65106 12489.92256 623361.4049 483118.3355 149649.632 103268.9093
+a-KG_m+4 21225.1587 33085.30969 9561.259531 10809.82522 3267732.931 2762185.304 1099424.672 647876.2431 21225.1587 33085.30969 9561.259531 10809.82522 3267732.931 2762185.304 1099424.672 647876.2431
+a-KG_m+5 0.0 0.0 0.0 0.0 1721462.381 1381372.254 489385.3877 299919.5187 0.0 0.0 0.0 0.0 1721462.381 1381372.254 489385.3877 299919.5187
diff -r 000000000000 -r 3cb0128a59a6 test-data/rawAbundances.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/rawAbundances.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,34 @@
+ID MCF001089_TD01 MCF001089_TD02 MCF001089_TD07 MCF001089_TD08 MCF001089_TD19 MCF001089_TD20 MCF001089_TD25 MCF001089_TD26 MCF001089_TD37 MCF001089_TD38 MCF001089_TD43 MCF001089_TD44 MCF001089_TD55 MCF001089_TD56 MCF001089_TD61 MCF001089_TD62
+3-Phosphoglyceric_acid 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Citric_acid
+D-Glyceraldehyde_3-phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+Dihydroxyacetone_phosphate
+Fructose_1,6-bisphosphate 162935.97333333333 94989.17333333334 977244.4733333333 77200.80333333333 217163.87333333332
+Fumaric_acid 2648793.2333333343 4700203.413333334 1696830.2833333388 3272290.323333338 2781852.883333333 5501278.903333336 4164455.0233333334
+Glycine 47009772.21666667 39907004.71666667 45033211.11666667 53735758.81666667 50433589.71666667 49423644.81666667 47224484.31666667 51463639.71666667 21082398.016666666 20528546.116666667 19650482.416666664 19152242.516666666 35768152.41666667 21132662.81666667 21540901.71666667 22233782.916666664
+Hexose 22895288.373333335 21306408.843333334 22860798.743333336 24388352.143333334 23211597.943333335 24961340.313333336 20107687.483333334 23348729.473333333 23812934.643333334 24242428.643333334 22336054.643333334 22906432.643333334 23957348.643333334 23850557.643333334 26889340.643333334 25837975.643333334
+Hexose-phosphate 835186009.5666667 821409929.5666667 646107269.5666667 915363979.5666667 843870509.5666667 818259399.5666667 688064609.5666667 833172229.5666667 1792538.5666666667 1790949.5666666667 1218328.5666666667 1457111.5666666667 2069691.5666666667 1915534.5666666667 1684708.5666666667 1734938.5666666667
+Ile_Leu 1085543492.1333334 1742235058.1333334 1299634032.1333334 1349865884.1333334 1364458522.1333334 1545744172.1333334 1062112159.1333333 1266905279.1333334 2111708660.1333334 2203285239.133333 2037012929.1333334 2023660803.1333334 2311992779.133333 2210982973.133333 2389754947.133333 2339735205.133333
+L-Alanine 21872810.7 15633126.799999999 21168503.7 29253021.3 24452809.599999998 22135270.189999998 24185570.0 26552869.2 1548485.77 1701510.73 1309197.7400000002 1820745.4700000002 1935085.62 1763954.77 1931224.9000000004 2282473.1300000004
+L-Arginine 8520549.7 14932662.400000002 12547158.600000001 8138626.600000001 12848074.600000001 13019470.600000001 8830924.400000002 8993576.3 76704557.1 76562817.1 74284491.1 72162535.1 76269336.1 76291863.1 74652772.1 74944609.1
+L-Asparagine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3617749.87 3435790.2 2756887.13 2910381.68 3513705.7 3293797.9 3311566.8 3892175.2
+L-Aspartic_acid 107230174.01 110752624.0 25085218.509999998 40471356.010000005 85804028.48 80919141.14 22993878.009999998 31233419.71
+L-Glutamic_acid 208787069.89000002 208710973.69 140917516.99 213909793.99 205653213.29000002 195563405.39000002 143617980.99 190106133.99
+L-Glutamine 27909494.383333337 19726522.883333337 13536124.283333335 17913920.783333335 21753742.583333336 18810914.783333335 12284238.233333334 13716599.583333336 1098507.4833333334
+L-Histidine 24630581.03333333 30222238.633333333 24647318.53333333 23434135.833333332 30638205.633333333 28288641.633333333 21809509.233333334 22700730.233333334 66137818.63333333 67607708.63333334 63420421.63333333 61687625.63333333 64943662.63333333 66958084.63333333 67970373.63333334 69607422.63333334
+L-Lactic_acid 1610410544.0933332 3445168544.0933332 2919903764.0933332 1983632154.0933332 2199680624.0933332 2542765424.0933332 1843083224.0933332 1902389044.0933332 9322737799.093334 9302697744.093334 9196079213.093334 8719390692.093334 8901197393.093334 8704911808.093334 9400722189.093334 9863466762.093334
+L-Lysine 17306605.213333335 27612732.113333333 25001333.713333335 17627879.713333335 22933518.813333336 23028350.513333336 19929114.283333335 18884558.213333335 117443154.71333334 121027940.71333334 115723826.71333334 115850611.09333333 119744345.59333333 119004184.71333334 118584270.71333334 117133694.71333334
+L-Malic_acid 125152779.87999988 168222179.57999992 85536019.07999992 153093796.07999992 199415044.87999988 209808502.53999996 111048528.07999992 168084959.07999992
+L-Methionine 76429637.58666667 98173993.58666667 84143963.58666667 90434705.32666667 96650857.58666667 103577905.58666667 76103044.58666667 89472771.65666667 111550662.21666667 114041484.58666667 102236906.58666667 107705253.05666667 118873593.96666667 116214414.89666668 118851523.58666667 123449681.58666667
+L-Phenylalanine 370126893.4666667 588622197.8666667 421973046.1666667 444230948.8666667 473599834.8666667 525083162.8666667 347373413.3666667 417141280.8666667 636990553.8666667 649933157.8666667 607515203.8666667 606053781.8666667 685784788.8666667 665904616.8666667 714741480.8666667 705881485.8666667
+L-Proline 9599080.903333332 9653640.033333333 10532847.213333333 13935072.823333332 10491525.033333333 12535154.033333333 12320625.353333334 13734070.333333334 6433495.033333333 6609824.833333334 5540393.533333333 4245151.533333333 7152407.533333333 6966378.033333333 9268074.033333333 9909521.833333334
+L-Serine 51886840.156666666 55687429.156666666 60878065.156666666 61566987.156666666 60262908.156666666 64646815.156666666 55146456.156666666 61235459.156666666 85713015.15666667 86442185.15666667 80830195.15666667 77735867.15666667 87723164.15666667 84905739.15666667 90456917.15666667 93913089.15666667
+L-Threonine 243276910.8 244437112.15 239746844.79 260796044.54 283078723.92 289486426.92 226742219.26 250548515.2 285717399.29 278341478.49 261018102.39 262753775.69 287841134.94 283733608.09 296904540.79 288355169.29
+L-Tryptophan 6151602.633333334 9627805.133333333 7714718.933333333 5221846.633333334 7438842.333333333 7276985.333333333 6471170.333333333 5357077.223333334 23656601.733333334 24177093.733333334 23401859.733333334 19146747.733333334 22572464.733333334 20887438.733333334 20532655.733333334 21681238.733333334
+L-Tyrosine 324490904.90666664 466056869.90666664 353168947.2066667 378269079.3066666 396880514.3066666 445171883.90666664 296338856.50666666 356363844.90666664 526242843.90666664 541860987.9066666 489041215.90666664 498219681.90666664 554116402.9066666 532238404.90666664 568375310.9066666 574309133.9066666
+L-Valine 307200691.89666665 359678830.37666667 372899784.59666663 366829310.99666667 383925888.89666665 426836324.39666665 308762091.34666663 357769753.69666666 577225423.9966667 578990937.1966666 545903388.7966666 557138987.7966666 606569154.8966666 603361959.6966666 611454433.5966667 621103613.1966666
+Oxoglutaric_acid
+Phosphoenolpyruvic_acid
+Pyruvic_acid 944306.6333333333 2936758.6333333333 3644797.6333333333 5342829.633333333 1875311.6333333333 2239637.6333333333 2881917.6333333333 4024104.6333333333 1917193228.8333335 1800847679.2333333 1898133517.2333333 1831205498.1333334 1954504808.4333334 1917436849.8333335 1873057071.1333334 2047218329.5333335
+Succinic_acid
+cis-Aconitic_acid 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
diff -r 000000000000 -r 3cb0128a59a6 test-data/sampleMetadata_1.csv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata_1.csv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,5 @@
+"name_to_plot" "condition" "timepoint" "timenum" "compartment" "original_name"
+"sgLDHA_T0-1" "sgLDHA" "T0" 0 "endo" "T0_A_1"
+"sgLDHA_T0-2" "sgLDHA" "T0" 0 "endo" "T0_A_2"
+"sgLDHA_T24-1" "sgLDHA" "T24" 24 "endo" "T24_A_1"
+"sgLDHA_T24-2" "sgLDHA" "T24" 24 "endo" "T24_A_2"
diff -r 000000000000 -r 3cb0128a59a6 test-data/sampleMetadata_2.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata_2.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,17 @@
+"name_to_plot" "condition" "timepoint" "timenum" "compartment" "original_name"
+"sgLDHA_T0_endo-1" "sgLDHA" "T0" 0 "endo" "A_T0_endo-1"
+"sgLDHA_T0_endo-2" "sgLDHA" "T0" 0 "endo" "A_T0_endo-2"
+"Cont_T0_endo-1" "sgCont" "T0" 0 "endo" "Cont_T0_endo-1"
+"Cont_T0_cell_endo-2" "sgCont" "T0" 0 "endo" "Cont_T0_endo-2"
+"A_T24_cell_endo-1" "sgLDHA" "T24" 24 "endo" "A_T24_endo-1"
+"A_T24_cell_endo-2" "sgLDHA" "T24" 24 "endo" "A_T24_endo-2"
+"Cont_T24_cell_endo-1" "sgCont" "T24" 24 "endo" "Cont_T24_endo-1"
+"Cont_T24_cell_endo-2" "sgCont" "T24" 24 "endo" "Cont_T24_endo-2"
+"sgLDHA_T0_exo-1" "sgLDHA" "T0" 0 "exo" "A_T0_exo-1"
+"sgLDHA_T0_exo-2" "sgLDHA" "T0" 0 "exo" "A_T0_exo-2"
+"Cont_T0_exo-1" "sgCont" "T0" 0 "exo" "Cont_T0_exo-1"
+"Cont_T0_cell_exo-2" "sgCont" "T0" 0 "exo" "Cont_T0_exo-2"
+"A_T24_cell_exo-1" "sgLDHA" "T24" 24 "exo" "A_T24_exo-1"
+"A_T24_cell_exo-2" "sgLDHA" "T24" 24 "exo" "A_T24_exo-2"
+"Cont_T24_cell_exo-1" "sgCont" "T24" 24 "exo" "Cont_T24_exo-1"
+"Cont_T24_cell_exo-2" "sgCont" "T24" 24 "exo" "Cont_T24_exo-2"
diff -r 000000000000 -r 3cb0128a59a6 test-data/sampleMetadata_3.csv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata_3.csv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,17 @@
+"name_to_plot" "condition" "timepoint" "timenum" "compartment" "original_name"
+"sgLDHA_T0_endo-1" "sgLDHA" "T0" 0 "endo" "A_T0_endo-1"
+"sgLDHA_T0_endo-2" "sgLDHA" "T0" 0 "endo" "A_T0_endo-2"
+"Cont_T0_endo-1" "sgCont" "T0" 0 "endo" "Cont_T0_endo-1"
+"Cont_T0_cell_endo-2" "sgCont" "T0" 0 "endo" "Cont_T0_endo-2"
+"A_T24_cell_endo-1" "sgLDHA" "T24" 24 "endo" "A_T24_endo-1"
+"A_T24_cell_endo-2" "sgLDHA" "T24" 24 "endo" "A_T24_endo-2"
+"Cont_T24_cell_endo-1" "sgCont" "T24" 24 "endo" "Cont_T24_endo-1"
+"Cont_T24_cell_endo-2" "sgCont" "T24" 24 "endo" "Cont_T24_endo-2"
+"sgLDHA_T0_exo-1" "sgLDHA" "T0" 0 "exo" "A_T0_exo-1"
+"sgLDHA_T0_exo-2" "sgLDHA" "T0" 0 "exo" "A_T0_exo-2"
+"Cont_T0_exo-1" "sgCont" "T0" 0 "exo" "Cont_T0_exo-1"
+"Cont_T0_cell_exo-2" "sgCont" "T0" 0 "exo" "Cont_T0_exo-2"
+"A_T24_cell_exo-1" "sgLDHA" "T24" 24 "exo" "A_T24_exo-1"
+"A_T24_cell_exo-2" "sgLDHA" "T24" 24 "exo" "A_T24_exo-2"
+"Cont_T24_cell_exo-1" "sgCont" "T24" 24 "exo" "Cont_T24_exo-1"
+"Cont_T24_cell_exo-2" "sgCont" "T24" 24 "exo" "Cont_T24_exo-2"
diff -r 000000000000 -r 3cb0128a59a6 test-data/sampleMetadata_4.csv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata_4.csv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,17 @@
+"name_to_plot" "condition" "timepoint" "timenum" "compartment" "original_name"
+"Cont_c_T0-1" "Control" "T0" 0 "cell" "MCF001089_TD01"
+"Cont_c_T0-2" "Control" "T0" 0 "cell" "MCF001089_TD02"
+"Cont_c_T2h-1" "Control" "T2h" 2 "cell" "MCF001089_TD07"
+"Cont_c_T2h-2" "Control" "T2h" 2 "cell" "MCF001089_TD08"
+"L-Cycl_c_T0-1" "L-Cycloserine" "T0" 0 "cell" "MCF001089_TD19"
+"L-Cycl_c_T0-2" "L-Cycloserine" "T0" 0 "cell" "MCF001089_TD20"
+"L-Cycl_c_T2h-1" "L-Cycloserine" "T2h" 2 "cell" "MCF001089_TD25"
+"L-Cycl_c_T2h-2" "L-Cycloserine" "T2h" 2 "cell" "MCF001089_TD26"
+"Cont_md_T0-1" "Control" "T0" 0 "med" "MCF001089_TD37"
+"Cont_md_T0-2" "Control" "T0" 0 "med" "MCF001089_TD38"
+"Cont_md_T2h-1" "Control" "T2h" 2 "med" "MCF001089_TD43"
+"Cont_md_T2h-2" "Control" "T2h" 2 "med" "MCF001089_TD44"
+"L-Cycl_md_T0-1" "L-Cycloserine" "T0" 0 "med" "MCF001089_TD55"
+"L-Cycl_md_T0-2" "L-Cycloserine" "T0" 0 "med" "MCF001089_TD56"
+"L-Cycl_md_T2h-1" "L-Cycloserine" "T2h" 2 "med" "MCF001089_TD61"
+"L-Cycl_md_T2h-2" "L-Cycloserine" "T2h" 2 "med" "MCF001089_TD62"
diff -r 000000000000 -r 3cb0128a59a6 test-data/variableMetadata.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/variableMetadata.tsv Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,24 @@
+ID metabolite_name isotope_numeric
+Peak1 2_3-PG 0
+Peak2 2_3-PG 1
+Peak3 2_3-PG 2
+Peak4 2_3-PG 3
+Peak5 2-OHGLu 0
+Peak6 2-OHGLu 1
+Peak7 2-OHGLu 2
+Peak8 2-OHGLu 3
+Peak9 2-OHGLu 4
+Peak10 2-OHGLu 5
+Peak11 6-PG 0
+Peak12 6-PG 1
+Peak13 6-PG 2
+Peak14 6-PG 3
+Peak15 6-PG 4
+Peak16 6-PG 5
+Peak17 6-PG 6
+Peak18 a-KG 0
+Peak19 a-KG 1
+Peak20 a-KG 2
+Peak21 a-KG 3
+Peak22 a-KG 4
+Peak23 a-KG 5
diff -r 000000000000 -r 3cb0128a59a6 tracegroomer.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/tracegroomer.xml Thu Mar 28 13:19:21 2024 +0000
@@ -0,0 +1,333 @@
+
+
+ TraceGroomer is a solution to format and normalize files for DIMet tool
+
+
+ macros.xml
+
+
+
+
+
+
+
+
+
+
+
+
+
+ type_of_file['type_of_file_selector'] == 'IsoCor_out_tsv'
+
+
+ type_of_file['type_of_file_selector'] == 'IsoCor_out_tsv'
+
+
+ type_of_file['type_of_file_selector'] == 'IsoCor_out_tsv'
+
+
+ type_of_file['type_of_file_selector'] == 'IsoCor_out_tsv'
+
+
+ type_of_file['type_of_file_selector'] == 'rule_tsv'
+
+
+ type_of_file['type_of_file_selector'] == 'generic_xlsx'
+
+
+ type_of_file['type_of_file_selector'] == 'VIBMEC_xlsx'
+
+
+ type_of_file['type_of_file_selector'] == 'VIBMEC_xlsx'
+
+
+ type_of_file['type_of_file_selector'] == 'VIBMEC_xlsx'
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+