Showing papers by "University of Graz published in 2022"

Autonomous Multi‐Step and Multi‐Objective Optimization Facilitated by Real‐Time Process Analytics

Abstract: Autonomous flow reactors are becoming increasingly utilized in the synthesis of organic compounds, yet the complexity of the chemical reactions and analytical methods remains limited. The development of a modular platform which uses rapid flow NMR and FTIR measurements, combined with chemometric modeling, is presented for efficient and timely analysis of reaction outcomes. This platform is tested with a four variable single-step reaction (nucleophilic aromatic substitution), to determine the most effective optimization methodology. The self-optimization approach with minimal background knowledge proves to provide the optimal reaction parameters within the shortest operational time. The chosen approach is then applied to a seven variable two-step optimization problem (imine formation and cyclization), for the synthesis of the active pharmaceutical ingredient edaravone. Despite the exponentially increased complexity of this optimization problem, the platform achieves excellent results in a relatively small number of iterations, leading to >95% solution yield of the intermediate and up to 5.42 kg L-1 h-1 space-time yield for this pharmaceutically relevant product.

The Development of the Questionnaire

Abstract: This chapter presents the development of the survey in the underlying study in this book, a description of our sample, and the results of the validation efforts. Our survey includes variations of existing scales which have been used to measure climate-relevant behaviors within the areas of housing, mobility, diet, and consumption. We go beyond these existing questions, however, as we also include various new items and analyze the validity of existing and new questions. Based on our findings we recommend a set of questions for different significant areas of emissions, for example, asking about the distance traveled by car in the previous year, the number of short-haul and long-haul flights, and a question about the frequency of the consumption of particularly energy-intensive foods.

Lightening the dark side of customer participation – The mitigating role of relationship performance in business-to-business project contexts

Abstract: Customer participation offers significant opportunities for B2B suppliers in contexts where parties interact over an extended period of time. However, a growing body of research highlights concerns about the darker side of customer participation. Integrating literature on the dark side, reactance theory, and social exchange, this research contends that suppliers aim to preserve their autonomy. The authors forward a conceptual framework examining the effects of customer participation on two types of supplier commitment. A survey of 105 managers of business and industrial projects suggests that customer participation reduces suppliers’ affective and calculative commitment. Furthermore, relationship performance positively moderates the negative effect of customer participation on calculative commitment thereby alleviating the detrimental effects of customer participation. The present research advances the literature by highlighting the potential of relational approaches in lightening the dark side of customer participation and mitigating its possible detrimental effects.

Fully lignocellulose-based PET analogues for the circular economy

Abstract: Polyethylene terephthalate is one of the most abundantly used polymers, but also a significant pollutant in oceans. Due to growing environmental concerns, polyethylene terephthalate alternatives are highly sought after. Here we present readily recyclable polyethylene terephthalate analogues, made entirely from woody biomass. Central to the concept is a two-step noble metal free catalytic sequence (Cu20-PMO catalyzed reductive catalytic fractionation and Raney Ni mediated catalytic funneling) that allows for obtaining a single aliphatic diol 4-(3-hydroxypropyl) cyclohexan-1-ol in high isolated yield (11.7 wt% on lignin basis), as well as other product streams that are converted to fuels, achieving a total carbon yield of 29.5%. The diol 4-(3-hydroxypropyl) cyclohexan-1-ol is co-polymerized with methyl esters of terephthalic acid and furan dicarboxylic acid, both of which can be derived from the cellulose residues, to obtain polyesters with competitive Mw and thermal properties (Tg of 70-90 °C). The polymers show excellent chemical recyclability in methanol and are thus promising candidates for the circular economy.

Comparison of two LC-MS/MS methods for the quantification of 24,25-dihydroxyvitamin D3 in patients and external quality assurance samples.

Abstract: OBJECTIVES In-house developed liquid-chromatography mass spectrometry (LC-MS/MS) methods are used more and more frequently for the simultaneous quantification of vitamin D metabolites. Among these, 24,25-dihydroxyvitamin D3 (24,25(OH)2D3) is of clinical interest. This study assessed the agreement of this metabolite in two validated in-house LC-MS/MS methods. METHODS 24,25(OH)2D3 was measured in 20 samples from the vitamin D external quality assurance (DEQAS) program and in a mixed cohort of hospital patients samples (n=195) with the LC-MS/MS method at the Medical University of Graz (LC-MS/MS 1) and at the University of Liege (LC-MS/MS 2). RESULTS In DEQAS samples, 24,25(OH)2D3 results with LC-MS/MS 1 had a proportional bias of 1.0% and a negative systemic difference of -0.05%. LC-MS/MS 2 also showed a proportional bias of 1.0% and the negative systemic bias was -0.22%. Comparing the EQA samples with both methods, no systemic bias was found (0.0%) and the slope was 1%. The mean difference of 195 serum sample measurements between the two LC-MS/MS methods was minimal (-0.2%). Both LC-MS/MS methods showed a constant bias of 0.31 nmol/L and a positive proportional bias of 0.90%, respectively. CONCLUSIONS This study is the first to assess the comparability of 24,25(OH)2D3 concentrations in a mixed cohort of hospitalized patients with two fully validated in-house LC-MS/MS methods. Despite different sample preparation, chromatographic separation and ionization, both methods showed high precision measurements of 24,25(OH)2D3. Furthermore, we demonstrate the improvement of accuracy and precision measurements of 24,25(OH)2D3 in serum samples and in the DEQAS program.

Structural bioinformatics analysis of SARS-CoV-2 variants reveals higher hACE2 receptor binding affinity for Omicron B.1.1.529 spike RBD compared to wild type reference

Abstract: Abstract To date, more than 263 million people have been infected with SARS-CoV-2 during the COVID-19 pandemic. In many countries, the global spread occurred in multiple pandemic waves characterized by the emergence of new SARS-CoV-2 variants. Here we report a sequence and structural-bioinformatics analysis to estimate the effects of amino acid substitutions on the affinity of the SARS-CoV-2 spike receptor binding domain (RBD) to the human receptor hACE2. This is done through qualitative electrostatics and hydrophobicity analysis as well as molecular dynamics simulations used to develop a high-precision empirical scoring function (ESF) closely related to the linear interaction energy method and calibrated on a large set of experimental binding energies. For the latest variant of concern (VOC), B.1.1.529 Omicron, our Halo difference point cloud studies reveal the largest impact on the RBD binding interface compared to all other VOC. Moreover, according to our ESF model, Omicron achieves a much higher ACE2 binding affinity than the wild type and, in particular, the highest among all VOCs except Alpha and thus requires special attention and monitoring.

Multi-scale observations of the magnetopause Kelvin–Helmholtz waves during southward IMF

Abstract: In this study, we present the first observations from the Magnetospheric Multiscale (MMS) mission of the Kelvin–Helmholtz instability (KHI) at the dusk-flank magnetopause during southward interplanetary magnetic field conditions on September 23, 2017. The instability criterion for the KHI was fulfilled for the plasma parameters observed throughout the event. An analysis of the boundary normal vectors based on the application of the timing method onto the magnetic field and the electron density data and the minimum directional derivative method onto the magnetic field data shows signatures of surface waves in the plane parallel to the velocity shear. A comparison to 2D fully kinetic simulations demonstrates reasonable consistencies with the formation of surface waves generated by the KH instability, as well as the structures of rolled-up KH waves. The observations further indicated low density faster than sheath plasma as an indicator of rolled-up vortices, which is also consistent with the simulations. All of these results show that the observed waves and vortices are most likely generated by the KH instability. High-time resolution MMS measurements further demonstrate kinetic-scale electric field fluctuations on the low-density side of the edges of surface waves. Detailed comparisons with the simulations suggest that the observed fluctuations are generated by the lower-hybrid drift instability excited by the density gradient at the edges of these surface waves. These secondary effects can lead to a flattening of the edge layers, indicating the connection between kinetic and larger scales within the KH waves and vortices.

Die Frage der Einkommensgerechtigkeit in Zeiten der Corona-Krise

Abstract: Zusammenfassung Die Corona-Krise hat deutlich gemacht, welche Berufe für die Aufrechterhaltung der Grundfunktionen in der österreichischen Gesellschaft von besonderer Bedeutung sind. Die sogenannten Systemerhaltenden im Sozial-, Gesundheits- und Pflegebereich sowie im Handel ernteten im ersten Lockdown viel Anerkennung vonseiten der Politik; im Zuge dessen wurden auch Stimmen laut, die für eine entsprechende finanzielle Honorierung des Einsatzes dieser Berufsgruppen eintraten. Der vorliegende Beitrag geht anhand des Vergleichs von Umfragedaten aus dem Jahr 2009 und Daten, die während der Corona-Krise erhoben wurden, der Frage nach, welche Einkommenshöhen die österreichische Bevölkerung für verschiedene Berufsgruppen als gerecht empfindet. Die Ergebnisse zeigen, dass sich die Befragten zu beiden Erhebungszeitpunkten für eine massive Reduktion der Einkommen von Eliteberufen (Manager*innen und Politiker*innen) aussprechen, während die Einkommen von statusniedrigen Berufen im Einzelhandel und in der Industrie, ihrer Ansicht nach, erhöht werden sollten. Während der Corona-Krise tritt diese Tendenz verstärkt zu Tage. Der Berufsgruppe der Allgemeinmediziner*innen wird hingegen zu beiden Zeitpunkten, insbesondere während der Corona-Krise, ein relativ hohes Einkommen zugestanden. Gleichzeitig ist in der Krise auch die Befürwortung eines bedingungslosen Grundeinkommens etwas höher, wobei die Bevölkerung in dieser Frage nach wie vor gespalten ist und sich zunehmend polarisierte.

Die Bedeutung von Religiosität und Spiritualität in Krisenzeiten

Abstract: Zusammenfassung Eine wichtige Funktion der Religion im Verlauf der Menschheitsgeschichte liegt darin, die Menschen bei der Bewältigung existenziell bedrohlicher Lebenssituationen zu unterstützen. In einem prosperierenden Staat wie Österreich, mit einem funktionierenden Gesundheitssystem und einem etablierten Wohlfahrtsstaat, in dem die meisten relativ gut gegen ökonomische Risiken abgesichert sind, könnte die gegenwärtige Krise aber nur bedingt mit einer stärkeren Bedeutung von Religiosität und Spiritualität einhergehen. Andererseits könnten sich religiös und spirituell aktive Personen sowohl in der Krisenbewältigung, als auch in solidarischen Einstellungen von nicht religiösen Personen unterscheiden. Vor diesem Hintergrund werden im Beitrag anhand des Austrian Corona Panel Projekts (ACPP) vier Fragestellungen untersucht? 1) Ist die Religiosität in der Zeit der Covid-19-Pandemie im Vergleich zu den vorhergehenden Jahren in der Gesamtgesellschaft tendenziell gestiegen? 2) Führt eine starke gesundheitliche oder ökonomische Betroffenheit durch die Corona-Krise zu einer höheren Bedeutung von Religion und Spiritualität? 3) Wie wirken sich Religiosität und Spiritualität auf das emotionale Wohlbefinden, die Lebenszufriedenheit und die Strategien der Krisenbewältigung (Coping-Strategien) aus? 4) Unterscheiden sich religiöse, spirituelle und nicht religiöse Menschen in Hinblick auf ihre Haltung zur staatlichen Krisenpolitik, den Umgang mit den sozialen Distanzregelungen sowie dem Solidarverhalten gegenüber Menschen, die besonders von der Krise betroffen sind?

On transfer Krull monoids

Abstract: Abstract Let H be a cancellative commutative monoid, let $$\mathcal {A}(H)$$ A ( H ) be the set of atoms of H and let $$\widetilde{H}$$ H ~ be the root closure of H . Then H is called transfer Krull if there exists a transfer homomorphism from H into a Krull monoid. It is well known that both half-factorial monoids and Krull monoids are transfer Krull monoids. In spite of many examples and counterexamples of transfer Krull monoids (that are neither Krull nor half-factorial), transfer Krull monoids have not been studied systematically (so far) as objects on their own. The main goal of the present paper is to attempt the first in-depth study of transfer Krull monoids. We investigate how the root closure of a monoid can affect the transfer Krull property and under what circumstances transfer Krull monoids have to be half-factorial or Krull. In particular, we show that if $$\widetilde{H}$$ H ~ is a DVM, then H is transfer Krull if and only if $$H\subseteq \widetilde{H}$$ H ⊆ H ~ is inert. Moreover, we prove that if $$\widetilde{H}$$ H ~ is factorial, then H is transfer Krull if and only if $$\mathcal {A}(\widetilde{H})=\{u\varepsilon \mid u\in \mathcal {A}(H),\varepsilon \in \widetilde{H}^{\times }\}$$ A ( H ~ ) = { u ε ∣ u ∈ A ( H ) , ε ∈ H ~ × } . We also show that if $$\widetilde{H}$$ H ~ is half-factorial, then H is transfer Krull if and only if $$\mathcal {A}(H)\subseteq \mathcal {A}(\widetilde{H})$$ A ( H ) ⊆ A ( H ~ ) . Finally, we point out that characterizing the transfer Krull property is more intricate for monoids whose root closure is Krull. This is done by providing a series of counterexamples involving reduced affine monoids.

Automated and continuous synthesis of drug substances

Abstract: A continuous synthesis line was developed integrating different common reaction steps namely nitration, substitution and hydrogenation. Mesalazine as model drug substance was produced from 2-chlorobenzoic acid in continuous flow mode. A multi-instrument PAT strategy was implemented to equip the full line with in-line monitoring capability for critical quality attributes (CQAs) at several points. While most applications of PAT in research and manufacturing of the drug substance are limited to in-process control of quality, in this study real-time process information was generated to support automated process control actions. Process models were developed for all steps of the synthesis route either mechanistic based on reaction kinetics, data driven based on process data or depicting the residence time distribution (RTD). These models facilitated the development and implementation of an automation concept. Feedback loops were established using model predictive controllers for each unit operation, with the objective to maximize yield and minimize side products. The results indicate the high potential of an advanced control concept based on process models and real-time process data.

Lambda Computatrix (LC) - Towards a Computational Enhanced Understanding of Production and Management.

Abstract: This paper describes why and how the Artificial Intelligence (AI) discipline will affect decisions and what is the difference to decisions in the past, focusing on the application to industrial production. From this analysis with a global economic systemic towards universal model, there will be given a globally emerging company structures outlook, concerning their decision situation, and way how to decide in future rightly. For this purpose, universal logical tools, that implement the lambda calculus for quantification logic may be useful. We define these as Lambda Computatrix (LC). Examples are Theorem Provers (TP) like Isabelle or Lambda-Prolog. They help to decide precisely to reach company, societal and environmental goals. The key issue of the LC is the universal approach of computation, which is connecting graph-theoretically potentially every node with each other one by a communication edge. LC hence enables increasingly intelligent communication, informationally and materially in terms of logistics and production processes.

A two‐wave study on the effects of cognitive demands of flexible work on cognitive flexibility, work engagement and fatigue

Abstract: Cognitive demands of flexible work are the specific cognitive demands of planning of working times, planning of working places, structuring of work tasks and coordinating with others that arise from flexible work organisation. Although these demands have become increasingly widespread, their consequences are not well understood. We propose that cognitive demands of flexible work are challenge stressors that can benefit employees, by adding to their cognitive flexibility and work engagement, but also impair employees by causing fatigue. Hypotheses were tested using a two-wave study design in a sample that recently switched to a more flexible work organisation (N = 279). Data were analysed using structural equation modelling. We found that planning of working times and planning of working places were related to increases in cognitive flexibility, and coordinating with others was related to increases in work engagement. No significant relations with fatigue were found. Thus, the results suggest that cognitive demands of flexible work helped employees to personally develop and feel motivated at work. However, effects on work engagement were rather small. Future research should control potential confounding variables more thoroughly and examine effects on short-term strain outcomes.

Sharing the effort of the European Green Deal among countries

Abstract: In implementing the European Green Deal to align with the Paris Agreement, the EU has raised its climate ambition and in 2022 is negotiating the distribution of increased mitigation effort among Member States. Such partitioning of targets among subsidiary entities is becoming a major challenge for implementation of climate policies around the globe. We contrast the 2021 European Commission proposal - an allocation based on a singular country attribute - with transparent and reproducible methods based on three ethical principles. We go beyond traditional effort-sharing literature and explore allocations representing an aggregated least regret compromise between different EU country perspectives on a fair allocation. While the 2021 proposal represents a nuanced compromise for many countries, for others a further redistribution could be considered equitable. Whereas we apply our approach within the setting of the EU negotiations, the framework can easily be adapted to inform debates worldwide on sharing mitigation effort among subsidiary entities.

Soziales Vertrauen und Solidarität in Zeiten der Krise

Abstract: Zusammenfassung Gesellschaftlicher Zusammenhalt, Solidarität und Vertrauen sind während der Corona-Krise zu viel beschworenen Schlagwörtern geworden. Sie stehen für eine Form sozialen Kapitals, das in Zeiten der Krise eine wesentliche Ressource zu deren Bewältigung darstellen soll und auch von politischer und medizinischer Seite oftmals eingefordert wird. Eng verbunden mit dem Begriff der Solidarität ist jener des sozialen Vertrauens. Das Vertrauen in andere Menschen sowie in zentrale gesellschaftliche Institutionen wird als wichtige Komponente des Sozialkapitals einer Gesellschaft betrachtet und gilt als wesentliche Grundlage für den gesellschaftlichen Zusammenhalt. Das Buchkapitel beschäftigt sich mit der Solidarität und dem sozialen Vertrauen in der österreichischen Bevölkerung während der ersten Welle der Covid-19-Pandemie anhand der Daten des Austrian Corona Panel Projects. Untersucht wird, wie sich das Ausmaß des sozialen Vertrauens im Vergleich zu früher verändert hat und inwieweit es Unterschiede zwischen verschiedenen Bevölkerungsgruppen gibt, die von der Pandemie besonders betroffen sind (z. B. Vorerkrankte, Personen in beengten Wohnverhältnissen, Alleinlebende, Eltern von schulpflichtigen Kindern, Alleinerziehende, beruflich Betroffene). Des Weiteren wird untersucht, wie sich die Wahrnehmung des gesellschaftlichen Zusammenhalts während der Zeit der Covid-19-Pandemie entwickelt hat, inwieweit sich solidarisches Handeln in verschiedenen Personengruppen unterscheidet und in welchem Ausmaß soziales Vertrauen zum solidarischen Handeln beiträgt.