Figure 2 Bio-jETI GUI

The jABC framework, which provides

Figure 2 Bio-jETI GUI.

The jABC framework, which provides the graphical user interface for Bio-jETI, supports the orchestration of processes from heterogeneous services. Workflow models are constructed graphically by placing process building blocks from a library … The SIBs are representatives of accessible functions, at the same time containing the code that calls the corresponding services. The SLGs are thus directly executable by an interpreter component and can be transformed into stand-alone applications Inhibitors,research,lifescience,medical or deployed as new services. The jETI SPS can generate SIBs for the registered tools, thus we directly obtain appropriate blocks for the FiatFlux services. The jABC comes with a SIB library Inhibitors,research,lifescience,medical providing common control flow and data management

functionality. Together, they form a SIB collection for building FiatFlux workflows. In the following, we describe Flux-P workflows that demonstrate the flexible and easy assembly of Bio-jETI and FiatFlux functions to custom SLGs. These workflow models have been extensively tested for operational reliability and consistency with results from manual analysis. Figure 3 shows the essential parts of the different workflows. The most basic analysis process is realized by the workflow shown in box A, which is restricted to the calculation Inhibitors,research,lifescience,medical of metabolic flux ratios: Inhibitors,research,lifescience,medical A .cdf file containing the MS data is read by the jETI plugin and sent to the server that runs the MATLAB scripts. First, MS data are extracted from the netCDF file. After the device-specific data of the GC-MS has been read, the METAFoR analysis is performed. The results of the analysis are available as a text file, which is stored to the local file system at the end of the workflow. All required file paths and further information about the experiment are provided via the respective SIB parameters. If physiological data are

available, a 13C-based MFA via netFlux can be Inhibitors,research,lifescience,medical performed using the results from the METAFoR analysis. In terms of Bio-jETI processes, simply two SIBs are added to the workflow of Figure 3 that call netFlux and store the respective result to the local file system (see box B in Figure 3). By extension of the workflow with box C the net fluxes Astemizole are saved into a .csv-file. As described earlier, this file can be passed to an OVL script that assigns the reaction rates to the corresponding reaction arrows of a predefined, blank network diagram. Finally, the adopted metabolic network can be converted into a user specified graphic format. Figure 3 Example workflows for customized 13C-based MFA: box A shows a basic workflow for the calculation of metabolic flux ratios of one single dataset. This workflow can easily be extended to fit the user’s needs, e.g. to enable net flux calculations (B), visualization …

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