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C Metabolic Fluxes Analysis ( C MFA) remains to be the most powerful approach to determine intracellular metabolic reaction rates. Decisions on strain engineering and experimentation heavily rely upon the certainty with which these fluxes are estimated. For uncertainty quantification, the vast majority of C MFA studies relies on confidence intervals from the paradigm of Frequentist statistics. However, it is well known that the confidence intervals for a given experimental outcome are not uniquely defined. As a result, confidence intervals produced by different methods can be different, but nevertheless equally valid. This is of high relevance to C MFA, since practitioners regularly use three different approximate approaches for calculating confidence intervals. By means of a computational study with a realistic model of the central carbon metabolism of E. coli, we provide strong evidence that confidence intervals used in the field depend strongly on the technique with which they were calculated and, thus, their use leads to misinterpretation of the flux uncertainty. In order to provide a better alternative to confidence intervals in C MFA, we demonstrate that credible intervals from the paradigm of Bayesian statistics give more reliable flux uncertainty quantifications which can be readily computed with high accuracy using Markov chain Monte Carlo. In addition, the widely applied chi-square test, as a means of testing whether the model reproduces the data, is examined closer.

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Summary The C ++ library HOPS (Highly-Optimized Polytope Sampling) provides implementations of efficient and scalable algorithms for sampling convex-constrained models that are equipped with arbitrary target functions. For uniform sampling, substantial performance gains were achieved compared to the state-of-the-art. The ease of integration and utility of non-uniform sampling is showcased in a Bayesian inference setting, demonstrating how HOPS interoperates with third-party software. Availability and Implementation Source code is available at https://github.com/modsim/hops/, tested on Linux and MS Windows, includes unit tests, detailed documentation, example applications, and a Dockerfile. Supplementary information Supplementary data are available at Bioinformatics online.

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