Mercurial > repos > iuc > tracegroomer
changeset 0:3cb0128a59a6 draft
planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/Tracegroomer commit 6a049d6fe2f2975403086e17f97fab041c311590
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--- /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 @@ +<macros> + <token name="@TOOL_VERSION@">0.1.3</token> + <token name="@VERSION_SUFFIX@">0</token> + <xml name="requirements"> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">tracegroomer</requirement> + </requirements> + </xml> + <xml name="input_datasets"> + <param name="labeled_metabo_file" type="data" optional="false" format="tabular,xlsx" label="Labeled metabolomics file"/> + <param name="sample_metadata_path" type="data" format="tabular" label="sample metadata file" help="The metadata, a unique file with the description of the samples in your measures files. This is compulsory, see section Metadata File Information."/> + <param name="amount_material" type="data" optional="true" format="interval" label="amount material" help="Absolute path to the file having the amount of material by sample, for the normalization. This file must be a tab delimited file with exactly 2 columns with a header: the first column contains the original names of the samples, and the second column the numbers (tissue weight, number of cells, volume, etc)"/> + <param name="remove_these_metabolites" type="data" optional="true" format="interval" label="remove metabolites using this file" help="Absolute path to the tab delimited file with columns: compartment, metabolite. This file lists the metabolites to be completely excluded, compartment specific. Defining such exclusion list requires deep knowledge of the data by the user (measurements coherence/quality, etc)"/> + <conditional name="type_of_file"> + <param name="type_of_file_selector" type="select" label="Choose which type of input file is used" help="One of the following: IsoCor_out_tsv|rule_tsv|VIBMEC_xlsx|generic_xlsx"> + <option value="IsoCor_out_tsv" selected="true">isocor output file</option> + <option value="VIBMEC_xlsx">VIBMEC xlsx file</option> + <option value="generic_xlsx">generic xlsx file</option> + <option value="rule_tsv">rule tsv file</option> + </param> + <when value="IsoCor_out_tsv"> + </when> + <when value="generic_xlsx"> + <param name="sheetname" type="text" value="isotopologuesCorrValues" optional="false" label="name of the sheet containing the isotopologues corrected values" > + <sanitizer invalid_char=""> + <valid initial="string.ascii_letters,string.digits"> + <add value="_" /> + </valid> + </sanitizer> + </param> + </when> + <when value="VIBMEC_xlsx"> + <param name="raw_abundance_sheet_name" type="text" value="rawAbundances" optional="false" label="name of the sheet containing the raw abundances values" > + <sanitizer invalid_char=""> + <valid initial="string.ascii_letters,string.digits"> + <add value="_" /> + </valid> + </sanitizer> + </param> + <param name="frac_contribution_sheet_name" type="text" value="FracContribution_C" optional="false" label="name of the sheet containing the mean enrichment values" > + <sanitizer invalid_char=""> + <valid initial="string.ascii_letters,string.digits"> + <add value="_" /> + </valid> + </sanitizer> + </param> + <param name="corrected_isotopologues_sheet_name" type="text" value="CorrectedIsotopologues" optional="false" label="name of the sheet containing the isotopologues corrected values" > + <sanitizer invalid_char=""> + <valid initial="string.ascii_letters,string.digits"> + <add value="_" /> + </valid> + </sanitizer> + </param> + </when> + <when value="rule_tsv"> + <param name="variable_metadata_path" type="data" format="tabular" label="variable metadata file" help="The metadata, a unique file with the description of the samples in your measures files. This is compulsory, see section Metadata File Information."/> + <section name="columns_variable_metadata_description" title="variable metadata file columns description" expanded="false"> + <param name="identifier" type="text" value="ID" optional="false" label="identifier of your metabolite in variable metadata file" > + <sanitizer invalid_char=""> + <valid initial="string.ascii_letters,string.digits"> + <add value="_" /> + </valid> + </sanitizer> + </param> + <param name="compound" type="text" value="metabolite_name" optional="false" label="name of your metabolite in variable metadata file (formula is also accepted)" > + <sanitizer invalid_char=""> + <valid initial="string.ascii_letters,string.digits"> + <add value="_" /> + </valid> + </sanitizer> + </param> + <param name="isotopologue_number" value="isotope_numeric" type="text" optional="false" label="isotopologue number in variable metadata file" > + <sanitizer invalid_char=""> + <valid initial="string.ascii_letters,string.digits"> + <add value="_" /> + </valid> + </sanitizer> + </param> + </section> + </when> + </conditional> + </xml> + <xml name="advanced_options"> + <section name="advanced_options" title="Advanced options" expanded="false"> + + <param name="alternative_div_amount_material" type="boolean" truevalue="--alternative_div_amount_material" falsevalue="" label="alternative isotopologues division by amount material" help="In the normalisation by the amount of material, not only the division of the given absolute values by these amounts is performed, but also the product of the resulting quotients and the averaged amount of material is computed"/> + <param name="div_isotopologues_by_amount_material" type="boolean" truevalue="--div_isotopologues_by_amount_material" falsevalue="" label="isotopologues by amount material" help="Apply normalization by the amount of material at the level of isotopologue absolute values. Immediately after this, and before any other computation, tracegroomer re-computes all derived (thus normalized) metrics"/> + <param name="isotopologues_preview" type="boolean" truevalue="--isotopologues_preview" falsevalue="" label="Plot isotopologue" help="Generate simple plots that give a general overview of the isotopologue proportions given by the user. Performs a scatter plot of the individual isotopologue proportions for all metabolites, as well as a plot of the sums of isotopologue proportions (the sum must be equal to 1 for each metabolite and sample)"/> + <param name="fractions_stomp_values" type="boolean" truevalue="--fractions_stomp_values" falsevalue="" label="Stomps fractional contributions" help="Stomps fractional contributions (synonym: mean enrichment), and isotopologue proportions, to max 1.0 and min 0.0"/> + <param name="subtract_blankavg" type="boolean" truevalue="--subtract_blankavg" falsevalue="" label="" help="from samples' abundances, subtracts the average of the blanks for all metabolites across all samples. Note that the Internal Standards are not subjected to this operation, as recommended by VIB platform"/> + <param name="under_detection_limit_set_nan" type="boolean" truevalue="--under_detection_limit_set_nan" falsevalue="" label="Limit Of Detection" help="The Limit Of Detection, LOD, corresponds to the averaged blanks abundance values, multiplied by three times the blanks standard deviation. By default, any value that is strictly inferior to its corresponding LOD, is converted into NaN"/> + <param name="use_internal_standard" type="text" optional="true" help="The name of the internal standard, which is a compound or metabolite that has been stated as reference signal. By providing this name, the normalization by the internal standard is automatically performed" label="internal standard" /> + <param name="isosprop_min_admitted" type="float" min="-1.0" max="1.0" value="-0.5" label="isotopologues cutoff" help="Metabolites whose isotopologue proportions are less or equal to this cutoff, are removed"/> + </section> + </xml> + <xml name="citations"> + <citations> + <citation type="bibtex"> + @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} + } + </citation> + </citations> + + </xml> +</macros> \ No newline at end of file
--- /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
--- /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
--- /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
--- /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
--- /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
--- /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 +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
--- /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
--- /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
--- /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
--- /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
--- /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 +T24_A_1 6-PG 1 0 0 0 -0.000375537 0.971007986 +T24_A_1 6-PG 2 0 0 0 -0.000121389 0.971007986 +T24_A_1 6-PG 3 0 0 0 -7.86E-06 0.971007986 +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 +T24_A_1 Fru6P 1 0 0 0 0 0.99483848 +T24_A_1 Fru6P 2 0 0 0 0 0.99483848 +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 +T24_A_1 FruBP 2 0 0 0 -1.94E-05 0.989883411 +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 +T24_A_1 P5P 2 0 0 0 -0.000402857 0.971418047 +T24_A_1 P5P 3 0 0 0 -2.19E-05 0.971418047 +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 +T24_A_2 CTP 3 0 0 0 -0.002481308 0.172278526 +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
--- /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
--- /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
--- /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
--- /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"
--- /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"
--- /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"
--- /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"
--- /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
--- /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 @@ +<tool id="tracegroomer" name="tracegroomer" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="20.05"> + <description> + TraceGroomer is a solution to format and normalize files for DIMet tool + </description> + <macros> + <import>macros.xml</import> + </macros> + <expand macro="requirements"/> + <command detect_errors="exit_code"><![CDATA[ + mkdir -p config && + #if $sample_metadata_path: + ln -s '$sample_metadata_path' ./sample_metadata.csv && + #end if + #if $type_of_file.type_of_file_selector == "rule_tsv": + #if $variable_metadata_path: + ln -s '$variable_metadata_path' ./variableMetadata.tsv && + #end if + #end if + ln -s '$param_file' config/config.yaml && + python3 -m tracegroomer + -cf 'config/config.yaml' + -lm '${labeled_metabo_file}' + -tf '${type_of_file_selector}' + --isosprop_min_admitted ${isosprop_min_admitted} + #if $amount_material: + --amountMaterial_path '${amount_material}' + #end if + #if $remove_these_metabolites: + --remove_these_metabolites '${remove_these_metabolites}' + #end if + #if $advanced_options.use_internal_standard: + --use_internal_standard ${use_internal_standard} + #end if + $alternative_div_amount_material + $div_isotopologues_by_amount_material + $isotopologues_preview + $fractions_stomp_values + $subtract_blankavg + $under_detection_limit_set_nan + -ox 'tsv' && + #if $type_of_file.type_of_file_selector == "IsoCor_out_tsv": + cp -rf '${AbundanceCorrected}.tsv' '${AbundanceCorrected}' && + cp -rf '${MeanEnrichment13C}.tsv' '${MeanEnrichment13C}' && + cp -rf '${IsotopologuesProp}.tsv' '${IsotopologuesProp}' && + cp -rf '${IsotopologuesAbs}.tsv' '${IsotopologuesAbs}' + #else if $type_of_file.type_of_file_selector == "rule_tsv": + cp -rf '${Absolute_isotopologue_abundances}.tsv' '${Absolute_isotopologue_abundances}' + #else if $type_of_file.type_of_file_selector == "generic_xlsx": + cp -rf '${sheetname}.tsv' '${isotopologuesCorrValues}' + #else: + cp -rf '${raw_abundance_sheet_name}.tsv' '${rawAbundances}' && + cp -rf '${frac_contribution_sheet_name}.tsv' '${FracContribution_C}' && + cp -rf '${corrected_isotopologues_sheet_name}.tsv' '${CorrectedIsotopologues}' + #end if + + ]]></command> + + <configfiles> + <configfile name="param_file"><![CDATA[ + groom_out_path: '.' + metadata: sample_metadata + #if $type_of_file.type_of_file_selector == "IsoCor_out_tsv": + abundances: '${AbundanceCorrected}' + mean_enrichment: '${MeanEnrichment13C}' + isotopologue_proportions: '${IsotopologuesProp}' + isotopologues: '${IsotopologuesAbs}' + #end if + + #if $type_of_file.type_of_file_selector == "VIBMEC_xlsx": + abundances: '${raw_abundance_sheet_name}' + mean_enrichment: '${frac_contribution_sheet_name}' + isotopologue_proportions: '${corrected_isotopologues_sheet_name}' + isotopologues: null + #end if + + #if $type_of_file.type_of_file_selector == "generic_xlsx": + abundances: null + mean_enrichment: null + isotopologue_proportions: null + isotopologues: '${sheetname}' + #end if + + #if $type_of_file.type_of_file_selector == "rule_tsv": + abundances: null + mean_enrichment: null + isotopologue_proportions: null + isotopologues: '${Absolute_isotopologue_abundances}' + variable_description : variableMetadata + columns_variable_description: + identifier: '${columns_variable_metadata_description.identifier}' + compound: '${columns_variable_metadata_description.compound}' + isotopologue_number : '${columns_variable_metadata_description.isotopologue_number}' + #end if + ]]></configfile> + </configfiles> + <inputs> + <expand macro="input_datasets"/> + <expand macro="advanced_options"/> + </inputs> + <outputs> + <data label="Corrected isotope abundances" name="AbundanceCorrected" format="tabular"> + <filter>type_of_file['type_of_file_selector'] == 'IsoCor_out_tsv'</filter> + </data> + <data label="Mean enrichment data" name="MeanEnrichment13C" format="tabular"> + <filter>type_of_file['type_of_file_selector'] == 'IsoCor_out_tsv'</filter> + </data> + <data label="Isotopologue proportional abundances" name="IsotopologuesProp" format="tabular"> + <filter>type_of_file['type_of_file_selector'] == 'IsoCor_out_tsv'</filter> + </data> + <data label="Absolute isotopologue abundances" name="IsotopologuesAbs" format="tabular"> + <filter>type_of_file['type_of_file_selector'] == 'IsoCor_out_tsv'</filter> + </data> + <data label="Absolute isotopologue abundances for rule tsv" name="Absolute_isotopologue_abundances" format="tabular"> + <filter>type_of_file['type_of_file_selector'] == 'rule_tsv'</filter> + </data> + <data label="Absolute isotopologue abundances for generic xlsx" name="isotopologuesCorrValues" format="tabular"> + <filter>type_of_file['type_of_file_selector'] == 'generic_xlsx'</filter> + </data> + <data label="raw abundances for VIBMEC" name="rawAbundances" format="tabular"> + <filter>type_of_file['type_of_file_selector'] == 'VIBMEC_xlsx'</filter> + </data> + <data label="Mean enrichment data for VIBMEC" name="FracContribution_C" format="tabular"> + <filter>type_of_file['type_of_file_selector'] == 'VIBMEC_xlsx'</filter> + </data> + <data label="Isotopologue corrected abundances for VIBMEC" name="CorrectedIsotopologues" format="tabular"> + <filter>type_of_file['type_of_file_selector'] == 'VIBMEC_xlsx'</filter> + </data> + </outputs> + <tests> + <test expect_num_outputs="4"> + <param name="labeled_metabo_file" ftype="tabular" value="TRACER_IsoCor_out_example.tsv"/> + <param name="sample_metadata_path" ftype="tabular" value="sampleMetadata_1.csv"/> + <param name="type_of_file_selector" value="IsoCor_out_tsv"/> + <section name="advanced_options"> + <param name="isosprop_min_admitted" ftype="float" value='-0.5'/> + <param name="alternative_div_amount_material" ftype="boolean" value='true'/> + <param name="div_isotopologues_by_amount_material" ftype="boolean" value='true'/> + <param name="isotopologues_preview" ftype="boolean" value='false'/> + <param name="fractions_stomp_values" ftype="boolean" value='true'/> + <param name="subtract_blankavg" ftype="boolean" value='true'/> + <param name="under_detection_limit_set_nan" ftype="boolean" value='true'/> + </section> + <output file="AbundanceCorrected.tsv" name="AbundanceCorrected" ftype="tabular"/> + <output file="IsotopologuesAbs.tsv" name="IsotopologuesAbs" ftype="tabular"/> + <output file="IsotopologuesProp.tsv" name="IsotopologuesProp" ftype="tabular"/> + <output file="MeanEnrichment13C.tsv" name="MeanEnrichment13C" ftype="tabular"/> + </test> + <test expect_num_outputs="1"> + <param name="labeled_metabo_file" ftype="tabular" value="TRACER_dataMatrix.tsv"/> + <param name="sample_metadata_path" ftype="tabular" value="sampleMetadata_2.tsv"/> + <param name="variable_metadata_path" ftype="tabular" value="variableMetadata.tsv"/> + <param name="type_of_file_selector" value="rule_tsv"/> + <section name="advanced_options"> + <param name="isosprop_min_admitted" ftype="float" value='-0.5'/> + <param name="alternative_div_amount_material" ftype="boolean" value='true'/> + <param name="div_isotopologues_by_amount_material" ftype="boolean" value='true'/> + <param name="isotopologues_preview" ftype="boolean" value='false'/> + <param name="fractions_stomp_values" ftype="boolean" value='true'/> + <param name="subtract_blankavg" ftype="boolean" value='true'/> + <param name="under_detection_limit_set_nan" ftype="boolean" value='true'/> + </section> + <output file="Absolute_isotopologue_abundances.tsv" name="Absolute_isotopologue_abundances" ftype="tabular"/> + </test> + <test expect_num_outputs="1"> + <param name="labeled_metabo_file" ftype="xlsx" value="TRACER_generic_sheet.xlsx"/> + <param name="sample_metadata_path" ftype="tabular" value="sampleMetadata_3.csv"/> + <param name="type_of_file_selector" value="generic_xlsx"/> + <section name="advanced_options"> + <param name="isosprop_min_admitted" ftype="float" value='-0.5'/> + <param name="alternative_div_amount_material" ftype="boolean" value='true'/> + <param name="div_isotopologues_by_amount_material" ftype="boolean" value='true'/> + <param name="isotopologues_preview" ftype="boolean" value='false'/> + <param name="fractions_stomp_values" ftype="boolean" value='true'/> + <param name="subtract_blankavg" ftype="boolean" value='true'/> + <param name="under_detection_limit_set_nan" ftype="boolean" value='true'/> + </section> + <output file="isotopologuesCorrValues.tsv" name="isotopologuesCorrValues" ftype="tabular"/> + </test> + <test expect_num_outputs="3"> + <param name="labeled_metabo_file" ftype="xlsx" value="TRACER_metabo_4.xlsx"/> + <param name="sample_metadata_path" ftype="tabular" value="sampleMetadata_4.csv"/> + <param name="type_of_file_selector" value="VIBMEC_xlsx"/> + <section name="advanced_options"> + <param name="isosprop_min_admitted" ftype="float" value='-0.5'/> + <param name="alternative_div_amount_material" ftype="boolean" value='true'/> + <param name="div_isotopologues_by_amount_material" ftype="boolean" value='true'/> + <param name="isotopologues_preview" ftype="boolean" value='false'/> + <param name="fractions_stomp_values" ftype="boolean" value='true'/> + <param name="subtract_blankavg" ftype="boolean" value='true'/> + <param name="under_detection_limit_set_nan" ftype="boolean" value='true'/> + </section> + <output file="rawAbundances.tsv" name="rawAbundances" ftype="tabular"/> + <output file="CorrectedIsotopologues.tsv" name="CorrectedIsotopologues" ftype="tabular"/> + <output file="FracContribution_C.tsv" name="FracContribution_C" ftype="tabular"/> + </test> + </tests> + <help><![CDATA[ +TraceGroomer is a solution for formatting and normalising Tracer metabolomics given file(s), to produce the tabular files which are ready for DIMet tool. + +Currently, the following input formats of Tracer (or Isotope-labeled) metabolomics measurements files are accepted: + + - IsoCor results (.tsv measurments file). + - The dataMatrix with variableMetadata ("rule" format for TraceGroomer). + - A 'generic' .xlsx measurements file, manually set by the user. + - Results provided by the VIB Metabolomics Expertise Center. + +For any type of these supported inputs, TraceGroomer generates an independent file for: i) total metabolite abundances ii) Isotopologues iii) Isotopologues' proportions and iv) mean enrichment (a.k.a fractional contributions). When only Isotopologues' absolute values are provided, TraceGroomer generates all the other quantifications automatically! + +Fast, automatic formatting is performed, as well as the normalisation chosen by the user: whether by the amount of material and/or by an internal standard. Useful advanced options are offered. + +Note : this script does not correct for naturally occurring isotopologues. Your data must be already processed by another software that performs such correction (e.g. IsoCor, or another). + + +**IsoCor results as input** + +A typical IsoCor results file is described in: https://isocor.readthedocs.io/en/latest/tutorials.html#output-files It consists of a .tsv file which has in columns the sample, metabolite, isotopologue and all quantifications, and the rows are in piled version (the samples are repeated vertically). + +Our script transforms specific columns of that file into tables. As the total metabolite abundance column is not present in the input data, the total abundance per metabolite is the automatic result of the sum, per metabolite, of Isotopologues' absolute values (see AbundanceCorrected below). So here the correspondances: + +================================ ======================================== +column in the IsoCor file TraceGroomer output filename +================================ ======================================== +corrected_area IsotopologuesAbsolute +isotopologue_fraction IsotopologuesProportions +mean_enrichment MeanEnrichment +- AbundanceCorrected +================================ ======================================== + +We provide the downloadable example from https://zenodo.org/records/10826303 + + +**The "rule" input format** + +This corresponds to the set of "dataMatrix", "variableMetadata", and sample metadata files. Note that the last one is required for any input format, so its explanation is given in the section "Metadata File Information". + +The "dataMatrix" contains isotopologues absolute values organised in a tabular format, having a first column with the isotopologue unique identifiers and the "ID" header, whereas the sample names constitute the header of the rest of the columns. This means that isotopologues represent the rows, and samples represent the columns. The isotopologue identifiers must be unique. Example of a "dataMatrix" file: + +====== ========= ========= ========= ========= +ID sampleA1 sampleA2 sampleB1 sampleB2 +====== ========= ========= ========= ========= +Peak1 0.54406 0.5299 0.6076 0.9352 +Peak2 0.2715 0.3129 0.3139 0.0507 +Peak3 0.1844 0.1571 0.0784 0.0142 +====== ========= ========= ========= ========= + +The "variableMetadata" provides at least three compulsory columns: ID (isotopologue unique identifiers), metabolite_name (metabolite annotation or chemical formula, being non-unique entries), and the number of labeled atoms as integer numbers. Example: + +======== ================= ================ +ID metabolite_name isotope_numeric +======== ================= ================ +Peak1 Acetyl_CoA 0 +Peak2 Acetyl_CoA 1 +Peak3 Acetyl_CoA 2 +======== ================= ================ + + +All these files must be in tab delimited .tsv format. We provide the downloadable example from Zenodo (https://zenodo.org/records/10826303). + + +Note that when using this input, Tracegroomer automatically generates all the derived metrics (mean enrichment, isotopologue proportions, total abundances). + + +**Other input formats** + + +Please visit https://github.com/cbib/TraceGroomer/wiki/3-Supported-input-formats to get information about: + - A 'generic' .xlsx measurements file, manually set by the user. + - Results provided by the VIB Metabolomics Expertise Center (El-Maven results are shaped by VIB MEC team into a multi-sheet .xlsx file). + + + +For any type of input formats mentioned above, a samples' metadata file must be provided (section "Metadata File Information"). + + +**Metadata File Information** + +Provide a tab-separated file that has the names of the samples in the first column and one header row. +Column names must be exactly in this order: + + name_to_plot + condition + timepoint + timenum + compartment + original_name + +Example **Metadata File**: + + + ==================== =============== ============= ============ ================ ================= + **name_to_plot** **condition** **timepoint** **timenum** **compartment** **original_name** + -------------------- --------------- ------------- ------------ ---------------- ----------------- + Control_cell_T0-1 Control T0 0 cell MCF001089_TD01 + Control_cell_T0-2 Control T0 0 cell MCF001089_TD02 + Tumoral_cell_T0-1 Tumoral T0 0 cell MCF001089_TD04 + Tumoral_cell_T0-2 Tumoral T0 0 cell MCF001089_TD05 + Tumoral_cell_T24-1 Tumoral T24 24 cell MCF001089_TD07 + Tumoral_cell_T24-2 Tumoral T24 24 cell MCF001089_TD08 + Control_med_T24-1 Control T24 24 med MCF001090_TD02 + Control_med_T24-2 Control T24 24 med MCF001090_TD03 + Tumoral_med_T24-1 Tumoral T24 24 med MCF001090_TD04 + Tumoral_med_T24-2 Tumoral T24 24 med MCF001090_TD05 + Control_med_T0-1 Control T0 0 med MCF001090_TD06 + Tumoral_med_T0-1 Tumoral T0 0 med MCF001090_TD07 + ==================== =============== ============= ============ ================ ================= + + +The column **original_name** must have the names of the samples as given in your data. + +The column **name_to_plot** must have the names as you want them to be (or set identical to original_name if you prefer). To set names that +are meaningful is a better choice, as we will take them to display the results. + +The column **timenum** must contain only the numeric part of the timepoint, for example 2,0, 10, 100 (this means, without letters ("T", "t", "s", "h" etc) +nor any other symbol). Make sure these time numbers are in the same units (but do not write the units here!). + +The column **compartment** is an abbreviation, coined by you, for the compartments. This will be used for the results' files names: the longer the +compartments names are, the longer the output files' names! Please pick short and clear abbreviations to fill this column. + + +**Advanced options** + +These options allow the user to: + + - Normalize by the amount of material (number of cells, tissue weight): the user must provide a tab delimited file, with a header, having the first column with the same names as in metadata 'original_name', and the second column the quantitative information, without zeroes nor negative numbers. + - Normalize by an internal standard (present in your data) at choice. + - Print a preview of isotopologues values. + +Please visit our Wiki page (https://github.com/cbib/TraceGroomer/wiki) for more information, and how to get help. + + ]]> + </help> + <expand macro="citations" /> +</tool>