From 08dd2f5f2555e2ca46adea72339c301d0d962d97 Mon Sep 17 00:00:00 2001 From: BigDataInSilicoBiologyGroup Date: Wed, 24 Aug 2022 19:16:54 +0300 Subject: [PATCH] Files added in igemRNA folder --- analysis/igemRNA/IgemRNA.m | 309 + analysis/igemRNA/README.rst | 238 + analysis/igemRNA/data/MediumData.xlsx | Bin 0 -> 12941 bytes .../igemRNA/data/TranscriptomicsData.xlsx | Bin 0 -> 658701 bytes analysis/igemRNA/data/Yeast_8_4_0.xls | Bin 0 -> 1658880 bytes analysis/igemRNA/data/Yeast_8_4_0.xml | 132235 +++++++++++++++ analysis/igemRNA/main.m | 199 + 7 files changed, 132981 insertions(+) create mode 100644 analysis/igemRNA/IgemRNA.m create mode 100644 analysis/igemRNA/README.rst create mode 100644 analysis/igemRNA/data/MediumData.xlsx create mode 100644 analysis/igemRNA/data/TranscriptomicsData.xlsx create mode 100644 analysis/igemRNA/data/Yeast_8_4_0.xls create mode 100644 analysis/igemRNA/data/Yeast_8_4_0.xml create mode 100644 analysis/igemRNA/main.m diff --git a/analysis/igemRNA/IgemRNA.m b/analysis/igemRNA/IgemRNA.m new file mode 100644 index 00000000..9ecbb674 --- /dev/null +++ b/analysis/igemRNA/IgemRNA.m @@ -0,0 +1,309 @@ +global trGroup +global transcriptomicsDataSamples +global modelGroup +global mediumGroup + +global thGroup +global thValueSelectionGroup +global upperThLabel +global upperThreshold + +global gmGroup + +global boundConstrGroup + +global nonOptTasksGroup +global nonOptCompareSource +global nonOptCompareTarget +global nonOptLabel1 +global nonOptLabel2 + +global postOptTasksGroup +global initCobraWithUpdates +global initCobraNoUpdates + +addpath('Scripts'); + +openDlg(); + +function openDlg() + d = dialog('Position',[550 50 610 650],'Name','IgemRNA'); + + % Transcriptomics Data Input + global trGroup + trGroup = uibuttongroup('parent', d, 'Title', 'Load Transcriptomics Data','TitlePosition','lefttop','Position',[.01 .88 0.98 0.1]); + e = uicontrol('parent',trGroup, 'Style', 'edit', 'HorizontalAlignment', 'left', 'enable', 'off', 'pos', [10, 10, 470, 20]); + trDataPath = uicontrol('parent', trGroup, 'Style', 'pushbutton', 'String', 'Open', 'pos',[500, 10, 75, 20], 'Callback', {@Data_Selected,e}); + + % Model Input + global modelGroup + modelGroup = uibuttongroup('parent', d, 'Title', 'Load Model','TitlePosition','lefttop','Position',[.01 .78 0.98 0.1]); + e2 = uicontrol('parent',modelGroup, 'Style', 'edit', 'HorizontalAlignment', 'left', 'enable', 'off', 'pos', [10, 10, 470, 20]); + modelPath = uicontrol('parent', modelGroup, 'Style', 'pushbutton', 'String', 'Open', 'pos',[500, 10, 75, 20], 'Callback', {@Data_Selected,e2}); + + % Medium Data Input + global mediumGroup + mediumGroup = uibuttongroup('parent', d, 'Title', 'Load Medium Data','TitlePosition','lefttop','Position',[.01 .68 0.98 0.1]); + e3 = uicontrol('parent',mediumGroup, 'Style', 'edit', 'HorizontalAlignment', 'left', 'enable', 'off', 'pos', [10, 10, 470, 20]); + mediumDataPath = uicontrol('parent', mediumGroup, 'Style', 'pushbutton', 'String', 'Open', 'pos',[500, 10, 75, 20], 'Callback', {@Data_Selected,e3}); + + global thValueSelectionGroup + thValueSelectionGroup = uibuttongroup('parent',d,'Title','Global Threshold Value Selection','TitlePosition','lefttop','visible','off','Position',[.52 .48 0.47 0.2]); + lowerThLabel = uicontrol('Style', 'text', 'parent', thValueSelectionGroup, 'String', 'Lower Threshold: ', 'HorizontalAlignment', 'left', 'pos', [5 70 100 20]); + lowerThreshold = uicontrol('parent', thValueSelectionGroup, 'Style', 'edit', 'String', '0', 'HorizontalAlignment', 'left', 'pos', [120, 72, 100, 20], 'callback',@Numeric_Validate); + global upperThLabel + global upperThreshold + upperThLabel = uicontrol('visible', 'off', 'Style', 'text', 'parent', thValueSelectionGroup, 'String', 'Upper Threshold: ', 'HorizontalAlignment', 'left', 'pos', [5 40 100 20]); + upperThreshold = uicontrol('visible', 'off', 'parent', thValueSelectionGroup, 'Style', 'edit', 'HorizontalAlignment', 'left', 'pos', [120, 42, 100, 20], 'callback',@Numeric_Validate); + isExactVal = uicontrol('Style', 'Radio', 'String', 'Exact Value','pos', [5 15 100 15], 'parent',thValueSelectionGroup); + isPercentile = uicontrol('Style', 'Radio', 'String', 'Percentile','pos', [110 15 100 15], 'parent',thValueSelectionGroup); + thValueSelectionGroup.Visible = 'on'; + + % Thresholding Approach Radio Buttons + global thGroup + thGroup = uibuttongroup('parent',d,'Title','Thresholding Approach','TitlePosition','lefttop','visible','off','Position',[.01 .48 0.5 0.2]); + t1 = uicontrol('Style','Radio','String','Global T1 (one global)','pos',[10 70 400 15],'parent',thGroup, 'callback',{@Threshold_Approach_changed}); + t2 = uicontrol('Style','Radio','String','Local T1 (one global + local)','pos',[10 50 400 15],'parent',thGroup, 'callback',{@Threshold_Approach_changed}); + t3 = uicontrol('Style','Radio','String','Local T2 (two global + local)','pos',[10 30 400 15],'parent',thGroup, 'callback',{@Threshold_Approach_changed}); + thGroup.Visible = 'on'; + + % Gene Mapping Approach Radio Buttons + global gmGroup + gmGroup = uibuttongroup('parent',d,'Title','Gene Mapping Approach (AND/OR)','TitlePosition','lefttop','visible','off','Position',[.01 .38 0.3 0.1]); + gmMinMax = uicontrol('Style','Radio','String','Min/Max','pos',[10 30 70 15],'parent',gmGroup); + gmMinSum = uicontrol('Style','Radio','String','Min/Sum','pos',[10 10 70 15],'parent',gmGroup); + gmGmMax = uicontrol('Style','Radio','String','GM/Max','pos',[90 30 70 15],'parent',gmGroup); + gmGmSum = uicontrol('Style','Radio','String','GM/Sum','pos',[90 10 70 15],'parent',gmGroup); + gmGroup.Visible = 'off'; + + % Bound Constraining Options + global boundConstrGroup + boundConstrGroup = uibuttongroup('parent',d,'Title','Constraining Options','TitlePosition','lefttop','visible','off','Position',[.32 .38 0.67 0.1]); + constrIrreversible = uicontrol('Style','Radio','String','Only irreversible reactions','pos',[10 30 310 15],'parent',boundConstrGroup); + consrtAll = uicontrol('Style', 'Radio', 'String', 'All reactions','pos', [10 10 310 15], 'parent',boundConstrGroup); + % Preserve growth requirements options + growthNotAffectingGeneDel = uicontrol('parent',boundConstrGroup,'Style','checkbox','String','Growth not affecting gene deletion only', 'pos',[180 30 400 15],'Enable','off'); + meetMinimumGrowthReq = uicontrol('parent',boundConstrGroup,'Style','checkbox','String','Meet minimum growth requirements', 'pos',[180 10 400 15],'Enable','off'); + boundConstrGroup.Visible = 'off'; + + global nonOptTasksGroup + global nonOptCompareSource + global nonOptCompareTarget + global nonOptLabel1 + global nonOptLabel2 + nonOptTasksGroup = uibuttongroup('parent',d,'Title','Non-optimization Tasks','TitlePosition','lefttop','visible','off','Position',[.01 .08 0.5 0.3]); + nonOptT1 = uicontrol('parent',nonOptTasksGroup,'Style','checkbox','String','Filter highly and lowly expressed genes', 'pos',[10 150 400 15]); + nonOptT2 = uicontrol('parent',nonOptTasksGroup,'Style','checkbox','String','Filter lowly expressed genes', 'pos',[10 130 400 15]); + nonOptT3 = uicontrol('parent',nonOptTasksGroup,'Style','checkbox','String','Filter up-/down-regulated genes between phenotypes', 'pos',[10 110 400 15],'callback',{@NonOptComparePhenotypes_changed}); + nonOptLabel1 = uicontrol('visible','off','Style', 'text', 'parent', nonOptTasksGroup, 'String', 'Compare', 'HorizontalAlignment', 'left', 'pos', [10 80 45 15]); + nonOptCompareSource = uicontrol('visible','off','Style','popupmenu','parent',nonOptTasksGroup, 'String',{},'HorizontalAlignment', 'left', 'pos',[60 82 80 15]); + nonOptLabel2 = uicontrol('visible','off','Style', 'text', 'parent', nonOptTasksGroup, 'String', 'with', 'HorizontalAlignment', 'left', 'pos', [145 80 45 15]); + nonOptCompareTarget = uicontrol('visible','off','Style','popupmenu','parent',nonOptTasksGroup, 'String',{},'HorizontalAlignment', 'left', 'pos',[170 82 80 15]); + + global postOptTasksGroup + global postOptLabel1 + global postOptCompareSource + global postOptLabel2 + global postOptCompareTarget + global initCobraWithUpdates + global initCobraNoUpdates + postOptTasksGroup = uibuttongroup('parent',d,'Title','Post-optimization Tasks','TitlePosition','lefttop','visible','off','Position',[.52 .08 0.47 0.3]); + useExistingModels = uicontrol('parent',postOptTasksGroup,'Style','checkbox','String','Use existing context-specific models','fontweight', 'bold', 'pos',[10 165 400 15]); + postOptT1 = uicontrol('parent',postOptTasksGroup,'Style','checkbox','String','Filter non-flux reactions', 'pos',[10 148 400 15]); + postOptT2 = uicontrol('parent',postOptTasksGroup,'Style','checkbox','String','Filter rate limitting reactions', 'pos',[10 131 400 15],'callback',{@PostOpt_changed}); + postOptT3 = uicontrol('parent',postOptTasksGroup,'Style','checkbox','String','Calculate flux shifts between phenotypes', 'pos',[10 114 400 15],'callback',{@PostOpt_changed}); + postOptLabel1 = uicontrol('visible','off','Style', 'text', 'parent', postOptTasksGroup, 'String', 'Compare', 'HorizontalAlignment', 'left', 'pos', [10 90 45 15]); + postOptCompareSource = uicontrol('visible','off','Style','popupmenu','parent',postOptTasksGroup, 'String',{},'HorizontalAlignment', 'left', 'pos',[60 92 80 15]); + postOptLabel2 = uicontrol('visible','off','Style', 'text', 'parent', postOptTasksGroup, 'String', 'with', 'HorizontalAlignment', 'left', 'pos', [145 90 45 15]); + postOptCompareTarget = uicontrol('visible','off','Style','popupmenu','parent',postOptTasksGroup, 'String',{},'HorizontalAlignment', 'left', 'pos',[170 92 80 15]); + + % Objective select + objectiveFuctionLabel = uicontrol('Style', 'text', 'parent', postOptTasksGroup, 'String', 'Objective function Id: ', 'HorizontalAlignment', 'left', 'pos', [10 60 110 20]); + objectiveFunction = uicontrol('parent', postOptTasksGroup, 'String','r_1761', 'Style', 'edit', 'HorizontalAlignment', 'left', 'pos', [120, 63, 140, 20]); + %Biomass exclusion + excludeBiomass = uicontrol('parent',postOptTasksGroup,'Style','checkbox','String','Exclude biomass', 'pos',[10 40 110 20]); + biomassId = uicontrol('parent', postOptTasksGroup, 'String','r_4041', 'Style', 'edit', 'HorizontalAlignment', 'left', 'pos', [120, 45, 140, 20]); + + initCobraNoUpdates = uicontrol('visible','off','Style','Radio','String','Initialize CobraToolbox Without Updates','pos',[10 20 400 15],'parent',postOptTasksGroup); + initCobraWithUpdates = uicontrol('visible','off','Style', 'Radio', 'String', 'Initialize CobraToolbox With Updates','pos', [10 5 400 15], 'parent',postOptTasksGroup); + + Okbtn = uicontrol('parent', d, 'Style', 'pushbutton', 'String', 'OK', 'pos',[445, 10, 75, 20], 'Callback', {@OK}); + Cancelbtn = uicontrol('parent', d, 'Style', 'pushbutton', 'String', 'Close', 'pos',[520, 10, 75, 20], 'Callback', 'delete(gcf)'); +end + +function Data_Selected(sender, event, textInput) +global postOptTasksGroup +global transcriptomicsDataSamples +global nonOptTasksGroup +global gmGroup +global boundConstrGroup +global initCobraWithUpdates +global initCobraNoUpdates + [FileName, FilePath] = uigetfile({'*.xlsx; *.xls'}); + if ~ischar(FileName) + return; + end + set(textInput, 'String', fullfile(FilePath, FileName)); + disp(textInput.Parent()); + if contains(textInput.Parent().Title,"Model") + postOptTasksGroup.Visible = 'on'; + gmGroup.Visible = 'on'; + boundConstrGroup.Visible = 'on'; + initCobraWithUpdates.Visible = 'on'; + initCobraNoUpdates.Visible = 'on'; + end + if contains(textInput.Parent().Title,"Transcriptomics") + trDataPath = textInput.String; + [theMessage, sheetNames] = xlsfinfo(trDataPath); + transcriptomicsDataSamples = sheetNames; + nonOptTasksGroup.Visible = 'on'; + end +end + +function PostOpt_changed(sender, event) + disp(sender); + global postOptCompareSource + global postOptCompareTarget + global postOptLabel1 + global postOptLabel2 + global transcriptomicsDataSamples + + if contains(sender.String, 'flux shifts') + if sender.Value == 1 + postOptCompareSource.String = transcriptomicsDataSamples; + postOptCompareTarget.String = [transcriptomicsDataSamples 'All']; + postOptCompareSource.Visible = 'on'; + postOptCompareTarget.Visible = 'on'; + postOptLabel1.Visible = 'on'; + postOptLabel2.Visible = 'on'; + else + postOptCompareSource.Visible = 'off'; + postOptCompareTarget.Visible = 'off'; + postOptLabel1.Visible = 'off'; + postOptLabel2.Visible = 'off'; + end + end +end + +function NonOptComparePhenotypes_changed(sender, event) + global nonOptCompareSource + global nonOptCompareTarget + global nonOptLabel1 + global nonOptLabel2 + global transcriptomicsDataSamples + if sender.Value == 1 + nonOptCompareSource.String = transcriptomicsDataSamples; + nonOptCompareTarget.String = [transcriptomicsDataSamples 'All']; + nonOptCompareSource.Visible = 'on'; + nonOptCompareTarget.Visible = 'on'; + nonOptLabel1.Visible = 'on'; + nonOptLabel2.Visible = 'on'; + else + nonOptCompareSource.Visible = 'off'; + nonOptCompareTarget.Visible = 'off'; + nonOptLabel1.Visible = 'off'; + nonOptLabel2.Visible = 'off'; + end +end + +function Threshold_Approach_changed(sender, event) + global upperThLabel + global upperThreshold + if contains(sender.String, "T2") + upperThLabel.Visible = 'on'; + upperThreshold.Visible = 'on'; + else + upperThLabel.Visible = 'off'; + upperThreshold.Visible = 'off'; + end +end + +function Numeric_Validate(src,eventdata) + str=get(src,'String'); + if isempty(str2num(str)) + set(src,'string','0'); + warndlg('Input must be numerical'); + end +end + +function OK(~,~) + data = {}; + global trGroup + global modelGroup + global mediumGroup + + global thGroup + global thValueSelectionGroup + + global gmGroup + global boundConstrGroup + + global nonOptTasksGroup + global postOptTasksGroup + + %Supplied data files + data.trDataPath = trGroup.Children(2).String; + data.modelPath = modelGroup.Children(2).String; + data.mediumDataPath = mediumGroup.Children(2).String; + + %Thresholding approach + data.globalT1 = thGroup.Children(3).Value; + data.localT1 = thGroup.Children(2).Value; + data.localT2 = thGroup.Children(1).Value; + + %Global threshold values + data.lowerGlobal = thValueSelectionGroup.Children(5).String; + data.upperGlobal = thValueSelectionGroup.Children(3).String; + data.exact = thValueSelectionGroup.Children(2).Value; + data.percentile = thValueSelectionGroup.Children(1).Value; + + %Gene mapping approach +% data.gmMAX = gmGroup.Children(2).Value; +% data.gmSUM = gmGroup.Children(1).Value; + data.gmGmSum = gmGroup.Children(1).Value; + data.gmGmMax = gmGroup.Children(2).Value; + data.gmMinSum = gmGroup.Children(3).Value; + data.gmMinMax = gmGroup.Children(4).Value; + + %Bound constraining options + data.constrIrreversible = boundConstrGroup.Children(4).Value; + data.constrAll = boundConstrGroup.Children(3).Value; + data.meetMinimumGrowthReq = boundConstrGroup.Children(1).Value; + data.growthNotAffectingGeneDel = boundConstrGroup.Children(2).Value; + + %Non-optimization tasks + data.filterHighlyLowlyExpressedGenes = nonOptTasksGroup.Children(7).Value; + data.filterLowlyExpressedGenes = nonOptTasksGroup.Children(6).Value; + data.ComparePhenotypeGenes = nonOptTasksGroup.Children(5).Value; + data.nonOptCompareSource = {}; + if length(nonOptTasksGroup.Children(3).String()) > 0 + data.nonOptCompareSource = nonOptTasksGroup.Children(3).String(nonOptTasksGroup.Children(3).Value); + end + data.nonOptCompareTarget = {}; + if length(nonOptTasksGroup.Children(1).String()) + data.nonOptCompareTarget = nonOptTasksGroup.Children(1).String(nonOptTasksGroup.Children(1).Value); + end + + %Post-optimization tasks + data.useExistingModels = postOptTasksGroup.Children(14).Value; + data.filterNonFluxReactions = postOptTasksGroup.Children(13).Value; + data.filterRateLimittingReactions = postOptTasksGroup.Children(12).Value; + data.calculateFluxShifts = postOptTasksGroup.Children(11).Value; + data.fluxShiftsSource = {}; + if length(postOptTasksGroup.Children(9).String()) > 0 + data.fluxShiftsSource = postOptTasksGroup.Children(9).String(postOptTasksGroup.Children(9).Value); + end + data.fluxShiftsTarget = {}; + if length(postOptTasksGroup.Children(7).String()) > 0 + data.fluxShiftsTarget = postOptTasksGroup.Children(7).String(postOptTasksGroup.Children(7).Value); + end + + data.objectiveFunction = postOptTasksGroup.Children(5).String; + data.excludeBiomassEquation = postOptTasksGroup.Children(4).Value; + data.biomassId = postOptTasksGroup.Children(3).String; + + data.initCobraWithUpdates = postOptTasksGroup.Children(1).Value; + data.initCobraNoUpdates = postOptTasksGroup.Children(2).Value; + + main(data); +end \ No newline at end of file diff --git a/analysis/igemRNA/README.rst b/analysis/igemRNA/README.rst new file mode 100644 index 00000000..c76229fe --- /dev/null +++ b/analysis/igemRNA/README.rst @@ -0,0 +1,238 @@ +IgemRNA +--------- +*IgemRNA* is transcriptome analysis `MATLAB `_ software with a graphical user interface (GUI) designed for the analysis of transcriptome data directly or the analysis of context-specific models generated from the provided model reconstruction, transciptome and optional medium composition data files. *IgemRNA* facilitates some of the `Cobra Toolbox 3.0 `_ constraint-based modelling functionalities for context-specific model generation and performing optimisation methods like `FBA `_ +or `FVA `_ on them. +Furthermore, *IgemRNA* can be used to validate transcriptomics data taking into account the interconnectivity +of biochemical networks, steady state assumptions and Gene-Protein-Reaction (GPR) relationship. The result context-specific models can then be further analysed and compared to other phenotypes. The main advantage of *IgemRNA* software is that no previos programming skills are required due to the integrated user-friendly GUI which allows to select data files and data processing options in the *IgemRNA* form (see fig. 1). + +.. image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/IgemRNAForm.png + :width: 550 +**fig. 1** - Full IgemRNA form + +Folder structure description +********** +The *IgemRNA* tool initially consists of 2 root folders (`Data `_, `Scripts `_), additional result folders are created when specific analysis tasks have been performed (*Results non-optimization, Results post-optimization*) +and an `IgemRNA.m `_ file which calls the user graphical interface form. +*Data* folder stores all input data files used for this tutorial and *Scripts* folder consists of all the script files that are being executed by the *IgemRNA* software according user-selected options in the *IgemRNA* form as well as the test cases provided in this demonstration. +The *Results non-optimization* (results of direct transcriptome analysis) and *Results post-optimization* (results of context-specific model analysis) are folders where all the result files are saved. + + +Running IgemRNA software +********** +In order to run *IgemRNA* the user must first have the `MATLAB `_ environment installed and started as well as have the `IgemRNA `_ software downloaded and the files extracted. Then the user can navigate to the root folder of *IgemRNA* in *MATLAB* where the `IgemRNA.m `_ file is located and run it. + + +Input data files +********** +To access all options in the *IgemRNA* form, the user must supply input data files. This can be done by pressing the *Open* button in the corresponding file upload row and selecting the files via *File Explorer*. **Transcriptomics data file** (see fig. 2B) is required to run *non-optimization tasks* but an additional **model reconstruction file** is required to access the *post-optimization tasks*. **Medium composition data file** (see fig. 2A) is optional, the selection of this data file does not extend the form, but specifies the provided exchange reaction constraints (upper and lower bounds) in the model for *post-optimization tasks* analysis. + +Transcriptomics data and medium composition data can be provided in *.xls* or *.xlsx* formats, where columns are named respectively (see fig. 2) and sheet names correspond to dataset and phenotype names (*dataSetName_phenotypeName*). The model reconstruction file can be provided in *.xls*, *.xml* or other formats supported by *Cobra Toolbox 3.0.* **In case the transcriptomics data consists of multiple datasets, the genes listed in each dataset must be in the same order!** + +.. image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/inputDataFormat.png + :width: 500 +**fig. 2** - Input data file structure; A - Medium data file structure; B - Transcriptomics data file structure + +Data files used for this tutorial can be found in the `Data `_ folder: + +* `MediumData.xlsx `_ (medium composition data) +* `Yeast_8_4_0.xls `_ (the yeast consensus genome-scale model reconstruction) +* `TranscriptomicsData.xlsx `_ (RNA-seq measurements), source `here `_. + +Non-optimization tasks +********** + +Non-optimization tasks include several transcriptomics data analysis tasks: + +* filter highly and lowly expressed genes, +* filter lowly expressed genes, +* filter up/down regulated genes between different phenotypes or data sets. + +The results of each task are stored in a different folder within the *Results non-optimization* folder: *Gene expression level comparison*, *Highly-lowly expressed genes*, *Lowly expressed genes* (see fig. 3). + +.. image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/nonOptTasksFolderStructure.png + :width: 400 +**fig. 3** - *Non-optimization results* folder + +********** +1. Filter highly and lowly expressed genes +********** +Non-optimization task *Filter highly and lowly expressed genes* generates result *Excel* files for each provided transcriptomics dataset. File names are assigned based on the provided dataset and phenotype names (from transcriptomics data), the applied thresholding approach (*GT1, LT1, LT2*, more on thresholding: `ThresholdingGeneMappingOptions.docx `_) and provided global thresholds values (see fig. 4). Each result *Excel* file contains one sheet with the list of genes provided by transcriptomics data and 4 columns: *GeneId*, *Data* (expression value), *ExpressionLevel* and *ThApplied*. The *ExpressionLevel* column contains the expression levels determined based on the selected thresholding approach, provided global and for thresholding approaches *LT1* and *LT2* calculated local thresholds. Column *ThApplied* displays whether a local or a global threshold for a specific gene was applied (see fig. 5). + +.. |pic1| image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/filterHighlyLowlyExpressedGenesFolder.PNG + :width: 440 + +.. |pic2| image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/filterHighlyLowlyExpressedGenesFile.PNG + :width: 250 + +.. list-table:: + :widths: 200 200 + + * - |pic1| + - |pic2| + + * - **fig. 4** - *Filter highly and lowly expressed genes* folder + - **fig. 5** - *Filter highly and lowly expressed genes* result file + +There are two ways to perform this test case: + +**1. Using GUI** - upload transciptomics data file, select a thresholding approach, input threshold value/s, select non-optimization tasks option *Filter highly and lowly expressed genes* and press *OK*. + +**2. Run test case files** from the *Scripts* folder of *IgemRNA* tool: + +* `TestCase_findHighlyLowlyExpressedGenesGT1.m `_; +* `TestCase_findHighlyLowlyExpressedGenesLT1.m `_; +* `TestCase_findHighlyLowlyExpressedGenesLT2.m `_. + +********** +2. Filter lowly expressed genes +********** +Non-optimization task *Filter lowly expressed genes* generates separate *Excel* result files for each dataset provided in transcriptomics data file. These result files contain filtered gene lists including genes with expression value below the given threshold value/s based on the selected thresholding approach. File names include dataset and phenotype names (from transcriptomics data file), the applied thresholding approach (*GT1, LT1, LT2*, more on thresholding: `ThresholdingGeneMappingOptions.docx `_) and provided global threshold value/s (see fig. 6). Each result file consists of 4 columns *GeneId*, *Data* (expression value), *ExpressionLevel* (in this case, only *Low*) and *ThApplied* to show whether a global or a local threshold was applied for a specific gene. Only those genes with expression values below the given threshold (depending on which thresholding approach is applied) are listed in the result files (see fig. 7). + +.. |pic3| image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/filterLowlyExpressedGenesFolder.png + :width: 400 + +.. |pic4| image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/filterLowlyExpressedGenesFile.PNG + :width: 300 + + +.. list-table:: + :widths: 200 200 + + * - |pic3| + - |pic4| + + * - **fig. 6** - *Filter lowly expressed genes* folder + - **fig. 7** - *Filter lowly expressed genes* result file + + +There are two ways to perform this test case: + +**1. Using GUI** - upload transciptomics data file, select a thresholding approach, input threshold value/s, select non-optimization tasks option *Filter lowly expressed genes* and press *OK*. + +**2. Run test case files** from the *Scripts* folder of *IgemRNA* tool: + +* `TestCase_findGenesBelowThresholdGT1.m `_; +* `TestCase_findGenesBelowThresholdLocal1.m `_; +* `TestCase_findGenesBelowThresholdLocal2.m `_. + +********** +3. Filter up/down regulated genes between phenotypes +********** +Non-optimization task *Filter up/down regulated genes between phenotypes* generates result *Excel* files in the *Gene expression level comparison* folder. Result file name contains dataset and phenotype names for both transcriptomics datasets that have been compared (see fig. 8). Result *Excel* data files contain a full gene list from the target dataset, expression values for both target and source datasets as well as the determined *up/down* regulation status (see fig. 9). + +.. |pic5| image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/filterUpDownRegulatedGenesBetweenPhenotypesFolder.png + :width: 440 + +.. |pic6| image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/filterUpDownRegulatedGenesBetweenPhenotypesFile.png + :width: 500 + + +.. list-table:: + :widths: 200 200 + + * - |pic5| + - |pic6| + + * - **fig. 8** - *Filter up/down regulated genes between phenotypes* folder + - **fig. 9** - *Filter up/down regulated genes between phenotypes* result file + +There are two ways to perform this test case: + +**1. Using GUI** - upload transciptomics data file with multiple datasets, select a thresholding approach, input threshold value/s, select non-optimization tasks option *Filter up/down regulated genes between phenotypes*, choose phenotypes to compare, and press *OK*. + +**2. Run test case file** from the *Scripts* folder of *IgemRNA* tool: `TestCase_findUpDownRegulatedGenes.m `_. + +Post-optimization tasks +********** +Context-specific models generated by *IgemRNA* post-optimization tasks as well as the results of the analysis performed on these models are saved in the *Results post-optimization* folder (see fig. 10). The results of post-optimization tasks are saved in folders with corresponding names: *Flux-shifts*, *Non-flux reactions* and *Rate limiting reactions*. + +.. image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/postOptTasksFolder.PNG + :width: 400 + +**fig. 10** - *Post-optimization results* folder + +There are two ways to generate models used in this tutorial: + +**1. Using GUI** - upload transciptomics data file, model reconstrucion file and optionally a medium composition file, select a thresholding approach, input threshold value/s, select gene mapping approach and constraining options, choose one or more *post-optimization tasks* options and press *OK*. + +**2. Run test case file** from the *Scripts* folder of *IgemRNA* tool: `TestCase_createContextSpecificModel.m `_ + + Since model generation and optimisation takes some time, especially for multiple transcriptomics datasets, context-specific model files used for this demonstration have already been provided in the `Results post-optimization/Context-specific models `_ folder. + +********** +1. Filter non-flux reactions +********** +Post-optimization task *Filter non-flux reactions* performs an analysis on created context-specific models of the same phenotype, the name of the phenotype is included in the result file name (see fig. 11). Each result *Excel* file contains a list of reactions that carry no flux in the result context-specific model (lower and upper bound equals 0). An additional sheet for all the common non-flux reactions of the same phenotype is also provided in the sheet *Common_(phenotypeName)* (see fig. 12). + +.. |pic7| image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/nonFluxReactionsResultFolder.png + :width: 450 + +.. |pic8| image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/nonFluxReactionTaskResultFile.png + :width: 800 + + +.. list-table:: + :widths: 455 805 + + * - |pic7| + - |pic8| + + * - **fig. 11** - *Filter non-flux reactions* folder + - **fig. 12** - *Filter non-flux reactions* result file + +There are two ways to perform this test case: + +**1. Using GUI** - upload transciptomics data file, model reconstrucion file and optionally a medium composition file, select a thresholding approach, input threshold value/s, select gene mapping approach and constraining options and choose post-optimization task *Filter non-flux reactions* options. If context-specific models have already been generated, choose the *Use existing context-specific models* option. Press *OK*. More on thresholding and gene mapping: `ThresholdingGeneMappingOptions.docx `_. + +**2. Run test case file** from the *Scripts* folder of *IgemRNA* tool: `TestCase_filterNonFluxReactions.m `_ + +********** +2. Filter rate limiting reactions +********** +Post-optimization task *Filter rate limiting reactions* performs analysis on the generated context-specific models of the same phenotype, the phenotype name is included in the result files (see fig. 13). + +.. image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/filterRateLimitingReactionsResultFolder.png + :width: 400 + +**fig. 13** - *Filter rate limiting reactions* folder + +An analysis of these context-specific models have been performed in order to filter reactions that have reached the maximal flux value (*MaxFlux* calculated by `FVA `_) based on the upper bound constraint set according to transcriptomics data and GPR associations. An additional sheet *Common_(phenotypeName)* for common rate limiting reactions has also been added to the result file where rate limiting reactions that are present in all context-specific models of the same phenotype (see fig. 14). + +.. image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/filterRateLimitingReactionsResultFile.png + :width: 1000 + +**fig. 14** - *Filter rate limiting reactions* result file + +There are two ways to perform this test case: + +**1. Using GUI** - upload transciptomics data file, model reconstrucion file and optionally a medium composition file, select a thresholding approach, input threshold value/s, select gene mapping approach and constraining options and choose post-optimization task *Filter rate limiting reactions* options. If context-specific models have already been generated, choose the *Use existing context-specific models* option. Press *OK*. More on thresholding and gene mapping: `ThresholdingGeneMappingOptions.docx `_. + +**2. Run test case file** from the *Scripts* folder of *IgemRNA* tool: `TestCase_filterRateLimittingReactions.m `_. + +********** +3. Flux shifts calculation between different phenotypesz +********** +Post-optimization task *Calculate flux shifts between phenotypes* compares flux values (calculated by `FVA `_ on the context-specific models) between two different phenotypes. In this demonstration flux shifts analysis task was performed on the *S47D* phenotype datasets using *GT1* thresholding approach with the lower global threshold value of 0, *phenotype SRR8994358_WT* was compared to the wild type dataset *SRR8994357_WT* of the same thresholding approach and threshold values (see fig. 15). + +.. image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/calculateFluxShiftsResultFolder.png + :width: 400 + +**fig. 15** - *Calculate flux shifts between phenotypes* folder + +Each result file contains a full reaction list that corresponds to the *Reaction List* sheet in the provided model reconstruction file as well as additional columns for the calculation results: *MinFlux* and *MaxFlux* values (phenotype that is compared, fig. 16 L, M columns), *MinFlux/MaxFlux(dataset name)_(phenotype name)* phenotype that is used for comparison (fig. 16 N, O columns) and the *MinFlux/MaxFluxRatio* between these two phenotypes (fig. 16. P, Q columns). + +.. image:: https://github.com/BigDataInSilicoBiologyGroup/IgemRNA/blob/main/img/calculateFluxShiftsResultFile.png + :width: 1000 + +**fig. 16** - *Calculate flux shifts between phenotypes* result file + +There are two ways to perform this test case: + +**1. Using GUI** - upload transciptomics data file, model reconstrucion file and optionally a medium composition file, select a thresholding approach, input threshold value/s, select gene mapping approach and constraining options and choose post-optimization task *Calculate flux shifts between phenotypes* options. If context-specific models have already been generated, choose the *Use existing context-specific models* option. Press *OK*. More on thresholding and gene mapping: `ThresholdingGeneMappingOptions.docx `_. + +**2. 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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + +

NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); (S)-lactate exchange

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: added after the Biolog update (PR #149); raffinose exchange

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: pseudo-reaction part of the SLIMEr formalism (PR #112); units in mg/gDWh

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NOTES: added after new annotation (PR #142) | MetaNetX ID curated (PR #220)

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NOTES: added after new annotation (PR #142)

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NOTES: added after new annotation (PR #142)

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NOTES: added after new annotation (PR #142) | model.S(606,3523) curated (PR #222)

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NOTES: added after new annotation (PR #142)

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NOTES: added after new annotation (PR #142)

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NOTES: added after new annotation (PR #142)

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NOTES: added after new annotation (PR #142)

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NOTES: added after new annotation (PR #142)

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NOTES: added after new annotation (PR #142)

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NOTES: added after new annotation (PR #142)

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NOTES: added after new annotation (PR #142)

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NOTES: added after new annotation (PR #142)

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NOTES: added after new annotation (PR #142)

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+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); bigg:EX_glyc2p_e;glycerol 2-phosphate(2-)_P Source | MetaNetX ID curated (PR #220)

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:13105;glycerol 2-phosphate(2-)_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn11407;O-phospho-L-threonine_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:30579;O-phospho-L-threonine_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); metacyc:RXN-14512;guanosine 2'-monophosphate_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); guanosine 2'-monophosphate_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:27862;3'-GMP_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 3'-GMP_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05473;2-phosphoglycolate_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:14369;2-phosphoglycolate_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37251;cysteamine S-phosphate_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); cysteamine S-phosphate_P Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:14409;cysteamine S-phosphate_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:17385;cysteamine S-phosphate_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); bigg:RE2034C;2-aminobutanoate_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 2-aminobutanoate_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37355;uridine 2'-phosphate_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn11403;uridine 2'-phosphate_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:27890;3'-UMP_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05480;3'-UMP_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12552;Gly-Met_N Source

+ + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37323;Gly-Met_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05129;N-phosphocreatine_P Source

+ + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); N-phosphocreatine_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); N-phosphocreatine_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:22940;N(omega)-phospho-L-arginine_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05502;N(omega)-phospho-L-arginine_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:30863;O(4)-phospho-L-tyrosine_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05717;triphosphate_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37351;cytidine 2'-phosphate_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05724;cytidine 2'-phosphate_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37239;2',3'-cyclic UMP_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn11402;2',3'-cyclic UMP_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:28278;3-sulfino-L-alanine_S Source | model.S(601,3735) curated (PR #222)

+ + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12567;3-sulfino-L-alanine_S Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:27898;3'-AMP_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn07973;3'-AMP_P Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); sabiork:11700;6-O-alpha-D-glucopyranosyl-D-fructofuranose_C Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05629;6-O-alpha-D-glucopyranosyl-D-fructofuranose_C Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); bigg:RE2223M;N-acetyl-L-cysteine_S Source

+ + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12528;N-acetyl-L-cysteine_S Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); R00029;tetrathionate_S Source | MetaNetX ID curated (PR #220) | KEGG ID curated (PR #220) | model.S(2597,3743) curated (PR #222) | model.S(2598,3743) curated (PR #222)

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); bigg:TETtex;tetrathionate_S Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:23936;5-dehydro-D-gluconate_C Source

+ + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:28819;5-dehydro-D-gluconate_C Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37267;Ala-Asp_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12628;Ala-Asp_N Source

+ + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:41956;cytidine 2'-phosphate_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn11401;2',3'-cyclic CMP_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn09978;methyl alpha-D-glucopyranoside_C Source | MetaNetX ID curated (PR #220)

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:34871;methyl alpha-D-glucopyranoside_C Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12524;methyl alpha-D-glucopyranoside_C Source | MetaNetX ID curated (PR #220)

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn02094;D-tagatose_C Source

+ + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); D-tagatose_C Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); bigg:TAGAT_Dt;D-tagatose_C Source

+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:16117;acetoacetate_C Source

+ + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); bigg:RE2640C;N(alpha)-acetyl-L-methionine_S Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12568;Ala-Gln_N Source

+ + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:35131;Ala-Glu_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05746;alpha-maltotriose_C Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Ala-Thr_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Ala-Thr_N Source

+ + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:14157;triphosphate_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Gly-Asn_N Source

+ + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); glycerol 1-phosphate_P Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05639;O-phosphonatooxy-D-serine(2-)_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:24873;O-phosphonatooxy-D-serine(2-)_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:35131;Ala-Glu_N Source

+ + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:29335;Ala-Glu_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:22032;3-oxalomalate(3-)_C Source

+ + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:13441;L-cysteate_S Source | model.S(601,3772) curated (PR #222)

+ + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37211;guanosine 2'-monophosphate_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37247;thymidine 3'-monophosphate_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37275;Ala-Gln_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37283;Ala-His_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37299;Ala-Thr_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37307;Gly-Asn_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37315;Gly-Gln_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12602;L-cysteate_S Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); sabiork:11699;turanose_C Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12535;2-hydroxyethane-1-sulfonate_S Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12545;3-oxalomalate(3-)_C Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12552;Gly-Met_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12555;Gly-Gln_N Source

+ + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12555;Gly-Gln_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12568;Ala-Gln_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12570;N(alpha)-acetyl-L-methionine_S Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12580;O(4)-phospho-L-tyrosine_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12594;Ala-His_N Source

+ + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12594;Ala-His_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12628;Ala-Asp_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:29715;2-hydroxyethane-1-sulfonate_S Source | model.S(601,3793) curated (PR #222)

+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); thymidine 3'-monophosphate_P Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); thymidine 5'-monophosphate_P Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); glycerol 1-phosphate_P Source

+ + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); thymidine 5'-monophosphate_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Gly-Glu_N Source

+ + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Gly-Glu_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:36463;Gly-Glu_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); L-methionine_N Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); L-threonine_N Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); cysteamine S-phosphate_P Source

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn07927;2',3'-cyclic GMP_P Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05474;2-phospho-D-glyceric acid_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05479;3-phosphonato-D-glycerate(3-)_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn08545;D-glucose 1-phosphate_P Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn09823;carbamoyl phosphate_P Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Met-Ala_N Source

+ + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Met-Ala_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05640;3-phospho-serine_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05471;GMP_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn08925;myo-inositol hexakisphosphate_P Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); bigg:EX_g6p_e;D-glucose 6-phosphate_P Source | MetaNetX ID curated (PR #220)

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:27926;UMP_P Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05630;phosphoenolpyruvate_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn08880;D-mannose 6-phosphate_P Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05716;O-phosphoethanolamine_P Source

+ + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05482;6-phospho-D-gluconate_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05609;D-mannose 1-phosphate_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn11395;diphosphate_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); bigg:CHOLPtg;choline phosphate_P Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:32807;thiosulfate_S Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05497;AMP_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn07925;2',3'-cyclic AMP_P Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05721;CMP_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05525;CMP_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn08593;D-Glucosamine_C Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 2-deoxy-D-ribose_C Source

+ + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05674;L-citrulline_N Source

+ + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn05532;glycerone_C Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Ala-Leu_N Source

+ + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Ala-Leu_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12625;Ala-Gly_N Source

+ + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12625;Ala-Gly_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); N-acetyl-L-glutamate_N Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); N-acetyl-L-glutamate_N Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12577;lipoamide_S Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn08915;L-Methionine S-oxide_S Source

+ + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Gly-Asn_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); seed:rxn12622;cysteamine S-phosphate_P Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); general sulfur metabolism_S Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:29443;L-alanine_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:28899;L-glycine_N Source

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:27826;L-methionine_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:16189;L-tyrosine_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:15449;L-tyrosine_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:14817;L-tyrosine_N Source

+ + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:10244;L-tyrosine_N Source

+ + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:16381;D-arabinose_C Source | MetaNetX ID curated (PR #220)

+ + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:17025;D-arabinose_C Source

+ + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); D-arabinose_C Source

+ + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:17921;D-arabinose_C Source

+ + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:29751;acetoacetate_C Source

+ + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); bigg:EX_meoh_e;methyl alpha-D-glucopyranoside_C Source | MetaNetX ID curated (PR #220)

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); rhea:37343;adenosine 2'-phosphate_P Source

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Ala-Gly exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 3-oxalomalate(3-) exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 6-O-alpha-D-glucopyranosyl-D-fructofuranose exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 5-dehydro-D-gluconate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); D-tagatose exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); turanose exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); D-glucose 6-phosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); alpha-maltotriose exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); D-glucose 1-phosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); methyl alpha-D-glucopyranoside exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); D-Glucosamine exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); glycerone exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Ala-Gln exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Ala-Leu exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Gly-Gln exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Ala-His exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Gly-Asn exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Ala-Glu exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Gly-Met exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Ala-Asp exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Gly-Glu exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Ala-Thr exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); Met-Ala exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); L-citrulline exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 2-aminobutanoate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); choline phosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); glycerol 1-phosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 2-phospho-D-glyceric acid exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); GMP exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 3-phospho-serine exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); O-phosphonatooxy-D-serine(2-) exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); diphosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); triphosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); phosphoenolpyruvate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); N(omega)-phospho-L-arginine exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); carbamoyl phosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); O-phosphoethanolamine exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); cysteamine S-phosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); guanosine 2'-monophosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); glycerol 2-phosphate(2-) exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 3'-GMP exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 2-phosphoglycolate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 6-phospho-D-gluconate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); D-mannose 6-phosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 2',3'-cyclic GMP exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); O(4)-phospho-L-tyrosine exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); O-phospho-L-threonine exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 3-phosphonato-D-glycerate(3-) exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); adenosine 2'-phosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 3'-AMP exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 2',3'-cyclic AMP exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); D-mannose 1-phosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); AMP exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); N(alpha)-acetyl-L-methionine exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); L-Methionine S-oxide exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 3-sulfino-L-alanine exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); N-acetyl-L-cysteine exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); L-cysteate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 2-hydroxyethane-1-sulfonate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); acetoacetate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); N-acetyl-L-glutamate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); UMP exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); CMP exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); thymidine 5'-monophosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); thymidine 3'-monophosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); cytidine 2'-phosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); uridine 2'-phosphate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 3'-UMP exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 2',3'-cyclic CMP exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); 2',3'-cyclic UMP exchange

+ + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156) | model.S(610,3928) curated (PR #222)

+ + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156) | MetaNetX ID curated (PR #220)

+ + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156) | model.S(400,3932) curated (PR #222) | model.S(601,3932) curated (PR #222) | model.S(610,3932) curated (PR #222)

+ + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156) | MetaNetX ID curated (PR #220) | KEGG ID curated (PR #220)

+ + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156) | model.S(2671,3939) curated (PR #222) | model.S(2670,3939) curated (PR #222) | model.S(601,3939) curated (PR #222)

+ + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: metabolites observed in metabolomics data (PR #156)

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NOTES: metabolites observed in metabolomics data (PR #156)

+ + + + + + + + + + + + + + + + + + + + + + + + +

NOTES:added for BiomassUpdate (PR #174)

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NOTES:added for BiomassUpdate (PR #174)

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NOTES:added for BiomassUpdate (PR #174)

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NOTES:added for BiomassUpdate (PR #174)

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NOTES:added for BiomassUpdate (PR #174)

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NOTES:added for BiomassUpdate (PR #174)

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NOTES:added for BiomassUpdate (PR #174)

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NOTES:added for BiomassUpdate (PR #174)

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NOTES:added for BiomassUpdate (PR #174)

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NOTES:added for BiomassUpdate (PR #174)

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NOTES:added for BiomassUpdate (PR #174)

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NOTES:added for BiomassUpdate (PR #174)

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NOTES:added for BiomassUpdate (PR #174)

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NOTES: added after Gapfilling (PR #185); MNXR94845

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NOTES: added after Gapfilling (PR #185); MNXR95431

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NOTES: added after Gapfilling (PR #185); MNXR95481

+ + + + + + + + + + + + +

NOTES: added after Gapfilling (PR #185); MNXR99646

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NOTES: added after Gapfilling (PR #185); MNXR101858

+ + + + + + + + + + + + + + +

NOTES: added after Gapfilling (PR #185); MNXR135002

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NOTES: added after Gapfilling (PR #185); MNXR102871

+ + + + + + + + + + + + +

NOTES: added after Gapfilling (PR #185); MNXR106312

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NOTES: added after Gapfilling (PR #185); MNXR105076

+ + + + + + + + + + + + +

NOTES: added after Gapfilling (PR #185); MNXR105076

+ + + + + + + + + + + + +

NOTES: added after Gapfilling (PR #185); MNXR105127

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NOTES: added after Gapfilling (PR #185); MNXR104921

+ + + + + + + + + + + + +

NOTES: added after Gapfilling (PR #185); MNXR99110

+ + + + + + + + + + + + +

NOTES: added after Gapfilling (PR #185); MNXR95426

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NOTES: added after Gapfilling (PR #185); MNXR100259

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NOTES: added after Gapfilling (PR #185); MNXR105127

+ + + + + + + + + + + + +

NOTES: added after Gapfilling (PR #185); MNXR95809

+ + + + + + + + + + + + +

NOTES: added after Gapfilling (PR #185); MNXR100449

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NOTES: added after Gapfilling (PR #185); MNXR96123

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NOTES: added after Gapfilling (PR #185); MNXR101385

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NOTES: added after Gapfilling (PR #185); MNXR95416

+ + + + + + + + + + + + +

NOTES: added after Gapfilling (PR #185); MNXR100494

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NOTES: added after Gapfilling (PR #185); MNXR97002

+ + + + + + + + + + + + + + +

NOTES: added after Gapfilling (PR #185); MNXR96123

+ + + + + + + + + + + + + + + + + + + + + + + + + +

NOTES: added after Gapfilling (PR #185); MNXR104966

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NOTES: added after Gapfilling (PR #185); MNXR104460

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NOTES: added after Gapfilling (PR #185); MNXR105071

+ + + + + + + + + + + + +

NOTES: added after Gapfilling (PR #185); MNXR105021

+ + + + + + + + + + + + +

NOTES:added for BiomassUpdate (PR #174)

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NOTES: added after the Biolog update (PR #149); acetate exchange

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NOTES: added after the Biolog update (PR #149); adenine exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); ethanol exchange

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NOTES: added after the Biolog update (PR #149); D-fructose exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); D-glucose exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); glycerol exchange

+ + + + + + + + + + + + + + +

NOTES: added after the Biolog update (PR #149); L-leucine exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); pyruvate exchange

+ + + + + + + + + +

NOTES: added after the Biolog update (PR #149); L-tryptophan exchange

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+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/analysis/igemRNA/main.m b/analysis/igemRNA/main.m new file mode 100644 index 00000000..f7bf7590 --- /dev/null +++ b/analysis/igemRNA/main.m @@ -0,0 +1,199 @@ +function main(inputData) + + % VARIABLES FOR INPUT PARAMS + thresholdingApproach = 1; + lowerGlobalThresholdVal = 0; + upperGlobalThresholdVal = 0; + trSheets = []; + gmAndOperation = 'MIN'; + gmOrOperation = 'MAX'; + + % RESULT HEADERS + nonOptFilterLowlyHeaders1 = {'GeneId', 'Data', 'ExpressionLevel'}; + nonOptFilterLowlyHeaders2 = {'GeneId', 'Data', 'ExpressionLevel', 'ThApplied'}; + + % TIMESTAMP + t = datetime('now'); + strt = datestr(t); + d = strrep(strt,':','-'); + + % PREPARING INPUT PARAMS + % (param) thresholdingApproach + if inputData.localT1 == 1 + thresholdingApproach = 2; + elseif inputData.localT2 == 1 + thresholdingApproach = 3; + end + % (param) lowerGlobalThresholdVal + lowerGlobalThresholdVal = str2num(inputData.lowerGlobal); + % (param) upperGlobalThresholdVal + upperGlobalThresholdVal = str2num(inputData.upperGlobal); + % (params) gene mapping AND/OR operators + if inputData.gmGmSum == 1 + gmAndOperation = 'GM'; + gmOrOperation = 'SUM'; + elseif inputData.gmGmMax == 1 + gmAndOperation = 'GM'; + elseif inputData.gmMinSum == 1 + gmOrOperation = 'SUM'; + end + % (params) boolean arrays for selected analysis tasks + nonOptTasksBool = [inputData.filterHighlyLowlyExpressedGenes inputData.filterLowlyExpressedGenes inputData.ComparePhenotypeGenes]; + postOptTasksBool = [inputData.filterNonFluxReactions inputData.filterRateLimittingReactions inputData.calculateFluxShifts]; + + + % NON-OPT TASKS START (transcriptome analysis) + if any(nonOptTasksBool(:) == 1) + + % Get transcriptomics dataset sheet (phenotype) names + trSheets = sheetnames(inputData.trDataPath); + + % Processing one sheet (phenotype) at a time + if inputData.filterHighlyLowlyExpressedGenes == 1 || inputData.filterLowlyExpressedGenes == 1 + + for i=1:1:height(trSheets) + % read a transcriptome dataset + trData=readtable(inputData.trDataPath,'Sheet',trSheets{i}); + + % percentile calculation (if selected) + if inputData.percentile == 1 + lowerGlobalThresholdVal = calculatePercentile(trData.Data, str2double(inputData.lowerGlobal)); + upperGlobalThresholdVal = calculatePercentile(trData.Data, str2double(inputData.upperGlobal)); + end + + % 1. GT1 (Global T1, no local rules) + if inputData.globalT1 == 1 % + + % filterLowlyExpressedGenes GT1 + if inputData.filterLowlyExpressedGenes == 1 + lowlyExpressedGenes = findGenesBelowThresholdGT1(lowerGlobalThresholdVal, trData.Geneid, trData.Data); + folderName = strcat('resultsNonOptimization/lowlyExpressedGenes/',d,'/'); + excelFileName = strcat(trSheets{i}, '_GT1_', string(lowerGlobalThresholdVal), '.xls'); + saveResultTable(folderName, excelFileName, lowlyExpressedGenes, nonOptFilterLowlyHeaders1); + end + + % filterHighlyLowlyExpressedGenes GT1 + if inputData.filterHighlyLowlyExpressedGenes == 1 + geneExpressionLevels = findHighlyLowlyExpressedGenesGT1(lowerGlobalThresholdVal, trData.Geneid, trData.Data); + folderName = strcat('resultsNonOptimization/highlyLowlyExpressedGenes/',d,'/'); + excelFileName = strcat(trSheets{i}, '_GT1_', string(lowerGlobalThresholdVal), '.xls'); + saveResultTable(folderName, excelFileName, geneExpressionLevels, nonOptFilterLowlyHeaders1); + end + + elseif inputData.localT1 == 1 % Must apply local rules (multiple tr datasets) + % filterLowlyExpressedGenes LT1 + if inputData.filterLowlyExpressedGenes == 1 + lowlyExpressedGenes = findGenesBelowThresholdLocal1(lowerGlobalThresholdVal, inputData.trDataPath, i); + folderName = strcat('resultsNonOptimization/lowlyExpressedGenes/',d,'/'); + excelFileName = strcat(trSheets{i}, '_LT1_', string(lowerGlobalThresholdVal), '.xls'); + saveResultTable(folderName, excelFileName, lowlyExpressedGenes, nonOptFilterLowlyHeaders2); + end + + % filterHighlyLowlyExpressedGenes LT1 + if inputData.filterHighlyLowlyExpressedGenes == 1 + geneExpressionLevels = findHighlyLowlyExpressedGenesLT1(lowerGlobalThresholdVal, inputData.trDataPath, i); + folderName = strcat('resultsNonOptimization/highlyLowlyExpressedGenes/',d,'/'); + excelFileName = strcat(trSheets{i}, '_LT1_', string(lowerGlobalThresholdVal), '.xls'); + saveResultTable(folderName, excelFileName, geneExpressionLevels, nonOptFilterLowlyHeaders2); + end + + else % inputData.localT2 == 1 + % filterLowlyExpressedGenes LT2 + if inputData.filterLowlyExpressedGenes == 1 + lowlyExpressedGenes = findGenesBelowThresholdLocal2(lowerGlobalThresholdVal, upperGlobalThresholdVal, inputData.trDataPath, i); + folderName = strcat('resultsNonOptimization/lowlyExpressedGenes/',d,'/'); + excelFileName = strcat(trSheets{i}, '_LT2_', string(lowerGlobalThresholdVal), '_', string(upperGlobalThresholdVal), '.xls'); + saveResultTable(folderName, excelFileName, lowlyExpressedGenes, nonOptFilterLowlyHeaders2); + end + + % filterHighlyLowlyExpressedGenes LT2 + if inputData.filterHighlyLowlyExpressedGenes == 1 + geneExpressionLevels = findHighlyLowlyExpressedGenesLT2(lowerGlobalThresholdVal, upperGlobalThresholdVal, inputData.trDataPath, i); + folderName = strcat('resultsNonOptimization/highlyLowlyExpressedGenes/',d,'/'); + excelFileName = strcat(trSheets{i}, '_LT2_', string(lowerGlobalThresholdVal), '_', string(upperGlobalThresholdVal), '.xls'); + saveResultTable(folderName, excelFileName, geneExpressionLevels, nonOptFilterLowlyHeaders2); + end + end + end + end + + % Compare multiple sheets (phenotypes) at a time + if inputData.ComparePhenotypeGenes == 1 + % ComparePhenotypeGenes + if string(inputData.nonOptCompareTarget) == "All" + trSheets = sheetnames(inputData.trDataPath); + for j=1:1:height(trSheets) + if trSheets{j} ~= string(inputData.nonOptCompareSource) + result = findUpDownRegulatedGenes(inputData.nonOptCompareSource, trSheets{j}, inputData.trDataPath); + folderName = strcat('resultsNonOptimization/geneExpressionLevelComparison/',d,'/'); + excelFileName = strcat(inputData.nonOptCompareSource, '_compared_to_', trSheets{j}, '.xls'); + saveResultTable(folderName, excelFileName, result, {'GeneId',strcat(inputData.nonOptCompareSource,'_Data(target)'),strcat(trSheets{j},'_Data(source)'),'Up/Down regulated'}); + end + end + else + result = findUpDownRegulatedGenes(inputData.nonOptCompareSource, inputData.nonOptCompareTarget, inputData.trDataPath); + folderName = strcat('resultsNonOptimization/geneExpressionLevelComparison/',d,'/'); + excelFileName = strcat(inputData.nonOptCompareSource, '_compared_to_', inputData.nonOptCompareTarget, '.xls'); + saveResultTable(folderName, excelFileName, result, {'GeneId',strcat(inputData.nonOptCompareSource,'_Data(target)'),strcat(trSheets{j},'_Data(source)'),'Up/Down regulated'}); + end + end + end + + % Post-opt tasks + if any(postOptTasksBool(:) == 1) + + % Start CobraToolbox + if inputData.initCobraNoUpdates == 1 + initCobraToolbox(false); + else + initCobraToolbox(true); + end + + % Integrate transcriptomics in the model + if inputData.useExistingModels ~= 1 + createContextSpecificModel(inputData.modelPath,inputData.trDataPath,inputData.mediumDataPath,inputData.growthNotAffectingGeneDel, inputData.meetMinimumGrowthReq, thresholdingApproach, lowerGlobalThresholdVal, upperGlobalThresholdVal, inputData.objectiveFunction, gmAndOperation, gmOrOperation, inputData.constrAll, inputData.excludeBiomassEquation, inputData.biomassId, inputData.percentile); + end + + if inputData.filterNonFluxReactions == 1 + dest = strcat('resultsPostOptimization\contextSpecificModels\*.xls'); + S = dir(dest); + count = length(S); + phenotypes = {}; + cnt = 1; + + for i=1:1:count + temp = split(S(i).name,'_'); + phenotype = replace(temp(length(temp)),'.xls',''); + if ~any(strcmp(phenotypes,phenotype)) + phenotypes(cnt) = phenotype; + filterNonFluxReactions(phenotype); + cnt = cnt + 1; + end + end + end + + if inputData.filterRateLimittingReactions == 1 + dest = strcat('resultsPostOptimization\contextSpecificModels\*.xls'); + S = dir(dest); + count = length(S); + phenotypes = {}; + cnt = 1; + + for i=1:1:count + temp = split(S(i).name,'_'); + phenotype = replace(temp(length(temp)),'.xls',''); + if ~any(strcmp(phenotypes,phenotype)) + phenotypes(cnt) = phenotype; + cnt = cnt + 1; + filterRateLimittingReactions(phenotype); + end + end + end + + if inputData.calculateFluxShifts == 1 + calculateFluxShifts(inputData.fluxShiftsSource, inputData.fluxShiftsTarget); + end + + end + f = msgbox('Operation Completed!'); +end \ No newline at end of file

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