Data analytics and soft sensors for single use bioprocessing

In the last decades, innovative research and engineering brought birth to a plethora of robust and mature process analytical devices. Nowadays, the possibilities to extract chemical-, physical- and biological data from single use processes are manifold and a great quantity of process data is collected on a routine basis. However, novel challenges in the field of data processing and information mining emerged: How can the maximum information content be extracted from the combination of process analyzers? How can big process data be handled and exploited efficiently? And ultimately: How can this information be translated in a business benefit for the manufacturers? Here, we demonstrate how these challenges can be addressed within the bioprocess lifecycle using innovative mechanistic methods. We present i) novel non-invasive soft sensors for real-time monitoring of single use processes, ii) information mining and process analysis based on the combination of mechanistic models and statistical tools and iii) efficient and scalable process control strategies. Financial support was provided by the Austrian research funding association (FFG) under the scope of the COMET program within the research network “Process Analytical Chemistry (PAC)” (contract # 825340). This programme is promoted by BMVIT, BMWFJ and the federal state of Upper Austria

Unified Enterprise Knowledge Representation with Conceptual Models - Capturing Corporate Language in Naming Conventions

Conceptual modeling is an established instrument in the knowledge engineering process. However, a precondition for the usability of conceptual models is not only their syntactic correctness but also their semantic comparability. Assuring comparability is quite challenging especially when models are developed by different persons. Empirical studies show that such models can vary heavily, especially in model element naming, even if they are meant to express the same issue. In contrast to most ontology-driven approaches proposing the resolution of these differences ex-post, we introduce an approach that avoids naming differences in conceptual models already during modeling. Therefore we formalize naming conventions combining domain thesauri and phrase structures based on a linguistic grammar. This allows for guiding modelers automatically during the modeling process using standardized labels for model elements, thus assuring unified enterprise knowledge representation. Our approach is generic, making it applicable for any modeling language

Pattern-Based Model Comparison

Distributed conceptual modeling may lead to a set of problems whenever these models shall be compared or integrated. E.g., the same issue is modeled in different ways or different issues are modeled in the same way concerning naming and structure. The resolution and avoidance of different naming is subject of diverse approaches. However, managing differing structures is still an unsolved problem. Therefore, we propose an approach that makes use of structural model pattern matching in order to reveal structurally equivalent sections in conceptual models. Thus, professionals that have to compare models in order to decide on how to integrate them are provided with an enhanced decision support. The approach is generic in order to make it applicable for any conceptual modeling language

Engineering long-range molecular potentials by external drive

We report the engineering of molecular potentials at large interatomic distances. The molecular states are generated by off-resonant optical coupling to a highly excited, long-range Rydberg molecular potential. The coupling produces a potential well in the low-lying molecular potential, which supports a bound state. The depth of the potential well, and thus the binding energy of the molecule, can be tuned by the coupling parameters. We characterize these molecules and find good agreement with a theoretical model based on the coupling of the two involved adiabatic potential energy curves. Our results open numerous possibilities to create long-range molecules between ultracold ground state atoms and to use them for ultracold chemistry and applications such as Feshbach resonances, Efimov physics or the study of halo molecules

Mitigating response distortion in IS ethics research

Distributed construction of conceptual models may lead to a set of problems when these models are to be compared or integrated. Different kinds of comparison conflicts are known (e.g. naming conflicts or structural conflicts), the resolution of which is subject of different approaches. However, the expost resolution of naming conflicts raises subsequent problems that origin from semantic diversities of namings – even if they are syntactically the same. Therefore, we propose an approach that allows for avoiding naming conflicts in conceptual models already during modelling. This way, the ex-post resolution of naming conflicts becomes obsolete. In order to realise this approach we combine domain thesauri as lexical conventions for the use of terms, and linguistic grammars as conventions for valid phrase structures. The approach is generic in order to make it reusable for any conceptual modelling language

Spatial Distribution of Nucleosynthesis Products in Cassiopeia A: Comparison Between Observations and 3D Explosion Models

We examine observed heavy element abundances in the Cassiopeia A supernova remnant as a constraint on the nature of the Cas A supernova. We compare bulk abundances from 1D and 3D explosion models and spatial distribution of elements in 3D models with those derived from X-ray observations. We also examine the cospatial production of 26Al with other species. We find that the most reliable indicator of the presence of 26Al in unmixed ejecta is a very low S/Si ratio (~0.05). Production of N in O/S/Si-rich regions is also indicative. The biologically important element P is produced at its highest abundance in the same regions. Proxies should be detectable in supernova ejecta with high spatial resolution multiwavelength observations.Comment: To appear in the Conference Proceedings for the "10th Symposium on Nuclei in the Cosmos (NIC X)", July 27 - August 1 2008, Mackinack Island, Michigan, US

NuGrid: Toward High Precision Double-Degenerate Merger Simulations with SPH in 3D

We present preliminary results from recent high-resolution double-degenerate merger simulations with the Smooth Particle Hydrodynamics (SPH) technique. We put particular emphasis on verification and validation in our effort and show the importance of details in the initial condition setup for the final outcome of the simulation. We also stress the dynamical importance of including shocks in the simulations. These results represent a first step toward a suite of simulations that will shed light on the question whether double-degenerate mergers are a viable path toward type 1a supernovae. In future simulations, we will make use of the capabilities of the NuGrid collaboration in post-processing SPH particle trajectories with a complete nuclear network to follow the detailed nuclear reactions during the dynamic merger phase.Comment: To appear in the Conference Proceedings for the "10th Symposium on Nuclei in the Cosmos (NIC X)", July 27 - August 1 2008, Mackinack Island, Michigan, US

Nucleosynthetic Yields from "Collapsars"

The "collapsar" engine for gamma-ray bursts invokes as its energy source the failure of a normal supernova and the formation of a black hole. Here we present the results of the first three-dimensional simulation of the collapse of a massive star down to a black hole, including the subsequent accretion and explosion. The explosion differs significantly from the axisymmetric scenario obtained in two-dimensional simulations; this has important consequences for the nucleosynthetic yields. We compare the nucleosynthetic yields to those of hypernovae. Calculating yields from three-dimensional explosions requires new strategies in post-process nucleosynthesis; we discuss NuGrid's plan for three-dimensional yields.Comment: To appear in the Conference Proceedings for the "10th Symposium on Nuclei in the Cosmos (NIC X)", July 27 - August 1 2008, Mackinack Island, Michigan, US

Difficulties in Probing Nuclear Physics: A Study of 44^{44}Ti and 56^{56}Ni

The nucleosynthetic yield from a supernova explosion depends upon a variety of effects: progenitor evolution, explosion process, details of the nuclear network, and nuclear rates. Especially in studies of integrated stellar yields, simplifications reduce these uncertainties. But nature is much more complex, and to actually study nuclear rates, we will have to understand the full, complex set of processes involved in nucleosynthesis. Here we discuss a few of these complexities and detail how the NuGrid collaboration will address them.Comment: To appear in the Conference Proceedings for the "10th Symposium on Nuclei in the Cosmos (NIC X)", July 27 - August 1 2008, Mackinack Island, Michigan, US

Complete nucleosynthesis calculations for low-mass stars from NuGrid

Many nucleosynthesis and mixing processes of low-mass stars as they evolve from the Main Sequence to the thermal-pulse Asymptotic Giant Branch phase (TP-AGB) are well understood (although of course important physics components, e.g. rotation, magnetic fields, gravity wave mixing, remain poorly known). Nevertheless, in the last years presolar grain measurements with high resolution have presented new puzzling problems and strong constraints on nucleosynthesis processes in stars. The goal of the NuGrid collaboration is to present uniform yields for a large range of masses and metallicities, including low$-$mass stars and massive stars and their explosions. Here we present the first calculations of stellar evolution and high-resolution, post-processing simulations of an AGB star with an initial mass of 2 M_sun and solar-like metallicity (Z=0.01), based on the post-processing code PPN. In particular, we analyze the formation and evolution of the radiative 13C-pocket between the 17th TP and the 18th TP. The s-process nucleosynthesis profile of a sample of heavy isotopes is also discussed, before the next convective TP occurrence.Comment: To appear in the Conference Proceedings for the "10th Symposium on Nuclei in the Cosmos (NIC X)", July 27 - August 1 2008, Mackinack Island, Michigan, US