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Replication Data for: Photochemical Generation and Characterization of Alanine Imine: A Key Intermediate in Prebiotic Amino Acid Formation
No full textSimple imino acids have received sparse consideration as reactive intermediates in the formation of amino acids under plausible prebiotic or astrochemical conditions. 2 azidopropionic acid decomposes after UV irradiation under cryogenic matrix isolation conditions to dinitrogen and 2 iminopropionic acid, namely alanine imine, which is the proposed key intermediate in biological relevant alanine transaminase reactions. Three conformers of alanine imine were spectroscopically characterized by IR and UV/Vis spectroscopy in solid argon at 3 K. One high-energy conformer can be selectively prepared by the near infrared induced excitation of an OH-overtone vibration. In the dark this conformer undergoes H-tunneling CO-bond rotamerization. In aqueous solution 2-azidopropionic acid decomposes to glyoxylic and pyruvic acid after hydrolysis of the intermediately formed imine intermediates as identified by 1H-NMR spectroscopy. Under more acidic conditions and a prolonged irradiation time the intermediary formed imino acids are reduced to their glycine and alanine amino acid equivalents.
DATASET DESCRIPTION
This dataset contains experimental data of IR, NMR and GC-MS spectra published in the manuscript "Photochemical Generation and Characterization of Alanine Imine: A Key Intermediate in Prebiotic Amino Acid Formation". Spectra labeled as 'Figure...' are presented in the appropriate figures in the main text or the Supporting Information (SI). All captions follow the structure: Figure → compound → (process) → spectroscopy
Experimental Data for: Tuning the free energy of host–guest encapsulation by cosolvent
No full textThe data provided here correspond to the analysed THz spectra presented in the publication “Tuning the free energy of host–guest encapsulation by cosolvent”. This study experimentally and theoretically investigated the encapsulation of tetraethylammonium chloride in the supramolecular cages [Ga4L6]12− and [In4L6]12− in mixed DMSO/water solvents, demonstrating that even moderate variations in solvent composition can significantly affect entropy and guest binding.
The THz spectral data capture how the local solvent structure within hydrophobic nanocages influences host–guest interactions. The study shows that the addition of small amounts of dimethyl sulfoxide (DMSO, around 10%) leads to the preferential residence of a single DMSO molecule inside the cage cavity. This effect markedly alters the entropic contribution (ΔS) of the encapsulation process, which can be attributed to the effective reduction of the accessible cavity volume.
Overall, the dataset provides key insights into solvent-dependent modulation of supramolecular binding and illustrates the sensitivity of host–guest encapsulation to local changes in solvent composition. The THz spectra support research applications in supramolecular chemistry, catalysis and chemical separation processes
MARIE Metadata Block Configuration for Dataverse
No full textThis dataset contains a TSV-File for the configuration of a metadata block for data repositories based on Dataverse. The metadata block helps to describe datasets from the domain of mobile material characterization and localization by electromagnetic sensing as performed in the CRC/TRR 196 MARIE. To add a metadata block to a Dataverse installation use the instructions in the Dataverse Admin Guide
Methods
Together with researchers from the CRC/TRR 196 MARIE, a metadata schema was developed based on EngMeta and the Metadata4Ing Ontology for describing interdisciplinary research data on mobile material characterization and localization by electromagnetic sensing with metadata. Metadata fields and controlled vocabulary terms of the MARIE metadata schema were transferred into the TSV file format required by Dataverse for including customized metadata blocks. This TSV file was used in the internal MARIE Dataverse as metadata block to support FAIR data storage and foster data exchange.</p
Booklet for Standard Operational Procedures of DFG SPP2122 Interlaboratory Study measuring the effect of nanoparticles on the entire PBF-LB process chain of AlSi10Mg and PA12
No full textAn interlaboratory study (ILS) has been designed within the DFG Priority Program 2122 “Materials for Additive Manufacturing” (SPP 2122) for testing nanoparticle-modified and virgin AlSi10Mg and PA12 powder feedstocks along the entire process chain of powder bed fusion using laser beam. The following SOPs are prepared for the central laboratories (CLs) measuring as-produced and used (after PBF-LB processing), virgin and nanoparticle-modified AlSi10Mg and PA12 powder feedstock properties, for PBF-LB participants who are processing as-received and nanoparticle-modified AlSi10Mg and PA12 build jobs, and for the CLs measuring virgin and nanoparticle-modified AlSi10Mg and PA12 as-built part properties to generate FAIR data in SPP2122 ILS.
Each SOP in the booklet describes procedures of individual measurement techniques and PBF-LB manufacturing plan to collect data for an ILS measuring the effect of nano-modification along the entire PBF-LB process.</p
Iterations for active sampling in inelastic neutron scattering
No full textWe combine Linear Spin Wave Theory with active-learning sampling, resulting in a Kalman Filter enhanced Adversarial Bayesian Optimization (KFABO) algorithm. This algorithm approximates the magnon spectrum using a minimal number of sampling points and iterations. Despite the limited iterations, the algorithm effectively addresses noisy neutron scattering data, providing reliable magnetic interactions that replicate the experimental spectra for 2D CrSBr. It can also reveal hidden or weak interactions, such as those induced by spin-orbit coupling.
The attached files illustrate the sampling process during different iteration scenarios. "Theoretical_SPINW_woDMI.gif" shows the iterations for the case including only Heisenberg exchange (J) interactions. "Theoretical_SPINW_wDMI.gif" displays iterations for the case including both Dzyaloshinskii-Moriya interactions (DMI) and Heisenberg exchange interactions. Finally, "Experimental_SPINW_wDMI.gif" represents the iterations during the fitting of the experimental spin wave data.
Methods
We combine Linear Spin Wave Theory (LSWT), Active Learning Sampling, and Adaptive Noise Reduction to form the Kalman Filter enhanced Adversarial Bayesian Optimization Algorithm (KFABO). This algorithm integrates two coupled Bayesian Optimization (BO) algorithms with a Kalman filter. The first BO algorithm, termed fBO, employs trust region Bayesian optimization (Turbo) on our linear response model to search for optimal parameters, aiming to minimize the difference between theoretically predicted and real LSW function values of the measured sample points. The second algorithm, termed sBO, is a standard BO that selects sampling points with maximum information gain relative to the current state, specifically, those points that can better characterize the real LSW function given the current samples and the fitted LSW function.</p
Zur Nutzung des digitalisierten wissenschaftlichen Nachlasses von Prof. Dr. Gerold Ungeheuer
No full textIn diesem Datenpaket befinden sich Materialien zur Sortierung und zum Auffinden des (digitalen) Nachlassmaterials von Prof. Dr. Gerold Ungeheuer. Dies sind im einzelnen: ein Bericht über die Ordnung und Katalogisierung des Nachlasses, die Karteikarten zum Inhalt der Boxen, eine Liste der Lehrveranstaltungen Gerold Ungeheuers zwischen 1963 und 1982 und ein Wegweiser durch den Inhalt der Boxen. Die Papiere und Erläuterungen wurden von H. Walter Schmitz im Zusammenhang mit der Sichtung und Katalogisierung des Nachlasses im Jahr 1983 erstellt
Elite Athletes Data Analysis
No full textThis dataset contains the R script that was used for the network analysis of sociodemographic, sport-related, medical and psychometric data of elite athletes data. The aim of the study was to assess data on mental health of elite athletes and investigate associations and interconnections among different variables using network analysis. Data was collected through a digital cross-sectional study. The survey collected sociodemographic data, including financial situation. Medical data covered body height, body mass, medications, and injuries within the last 12 months (regardless of type, location, and whether or not it was a contact injury). Since the survey addressed elite athletes, it also covered different sport-related data such as type of sports, years in elite sports, number of training units per week, duration of training units, etc. Moreover, five validated measures were used in the survey to assess aspects of mental health symptoms, namely generalized anxiety symptoms, depressive symptoms, somatic symptom disorder symptoms and psychological distress.
Methods
Network Analysis was performed using the packages qgraph, igraph, bootnet, and EGAnet (Csardi & Nepusz, 2006; Epskamp et al., 2012; Golino & Epskamp, 2017). Centrality indices were computed and assessment of the network's stability and accuracy was conducted via bootnet. Missing data was addressed using listwise deletion, with the minimum sample size set to 250-350 participants to ensure sufficient power for the analysis of networks with 20 nodes or fewer (Constantin et al., 2021). The study estimated and visualized the network using a gaussian graphical model (Epskamp & Fried, 2018). Depressive symptoms, somatic symptom disorder, generalized anxiety, distress, mild to moderate injuries, severe injuries, years in elite sports, substance use, financial situation and training units per week were selected as nodes, resulting in a total of 11 nodes in the network. The dependencies among the variables were represented as edges in the network based on partial correlations (Epskamp & Fried, 2018). According to Epskamp and Fried (2018), gLASSO and EBIC (Chen & Chen, 2008; Friedman et al., 2008) methods were applied, with a tuning parameter of 0.5. The tuning parameter of 0.5 was chosen to create a parsimonious network with a higher specificity, as suggested by Epskamp and Fried (Epskamp and Fried, 2018). The centrality indices were then calculated to determine the importance of each node in the network. These indices included degree centrality, strength, closeness, and betweenness (Hevey, 2018). Degree centrality is the sum of all edges of a node, strength is the sum of the edge weights of all edges of a node, closeness measures the average distance of a node to other nodes, and betweenness identifies the role of a node in connecting other nodes (Hevey, 2018). The centrality indices are intended to provide clues as to which constructs are particularly relevant in the context of various mental health and sport variables (Epskamp and Fried, 2018). The stability and accuracy of the network were evaluated through different bootstrap procedures, including an edge weight variation analysis (Isvoranu et al., 2021) and a correlation stability analysis. It is recommended that, in order to interpret centrality with confidence, stability coefficients should exceed at least .25 and ideally surpass .50 (Epskamp et al., 2018a) . The interpretability of the edge weight, node strength, and centrality indices was also assessed.</p
Schriftlicher wissenschaftlicher Nachlass von Prof. Dr. Gerold Ungeheuer
No full textDas Institut für Kommunikationswissenschaft ist im Besitz des wissenschaftlichen Nachlasses des 1982 verstorbenen Bonner Kommunikationswissenschaftlers Gerold Ungeheuer, der von 1967 bis 1982 das Institut für Kommunikationsforschung und Phonetik der Universität Bonn geleitet hat. Gerold Ungeheuer zählt in Deutschland zu den Pionieren im Forschungsfeld der interpersonalen Kommunikationsforschung. Bereits Ende der 1960er/Anfang der 1970er Jahre entwickelte er die zentralen Begriffe einer grundlagenorientierten Kommunikationsforschung sowie ein interdisziplinäres und problemorientiertes Fachverständnis, welches sich gerade nicht über eine Ein- oder Ausgrenzung kommunikationsbezogener Untersuchungsgegenstände bestimmt. Zentral für die so entworfene Kommunikationsforschung ist ihre Sichtweise auf die Ganzheitlichkeit der kommunikativen Prozesse. Dieser integrative und problemorientierte Zugriff auf Kommunikation ist bis heute ein wichtiges Fundament der theoretischen und empirischen Arbeit am Institut für Kommunikationswissenschaft der Universität-Duisburg-Essen. Der wissenschaftliche Nachlass umfasst hand- und maschinenschriftliche Skripte, Notizen, Zeichnungen, Korrespondenzen sowie bibliographische Aufzeichnungen aus den Jahren 1954 bis 1982. Mit der bereits im Jahr 1983 von Prof. H. Walter Schmitz vorgenommenen Sichtung und Ordnung der schriftlichen wissenschaftlichen Dokumente des nur knapp ein Jahr zuvor verstorbenen Bonner Kommunikationswissenschaftlers wurde die Absicht verfolgt, für die Sortierung und Katalogisierung vor allem inhaltliche Ordnungskriterien zu setzen, die es ermöglichen sollten, zum damaligen Zeitpunkt noch unpublizierte Arbeiten – von denen aber bereits gesagt werden konnte, dass sie postum veröffentlicht werden sollten, etwa im Bereich der Kommunikationsforschung, der Phonetik und der Linguistischen Datenverarbeitung – besonders detailliert zu erfassen und zu beschreiben. 2013 wurde zwischen der Witwe von Gerold Ungeheuer und dem Institut für Kommunikationswissenschaft der Universität Duisburg Essen ein Nachlassvertrag geschlossen.
Inhaltsübersicht
Das Nachlassmaterial ist nach den folgenden im Wesentlichen inhaltlich und sachlich bestimmten Gesichtspunkten rubriziert: Diplomarbeit Phonetik (und Mathematik) Kommunikationsforschung (und Linguistische Datenverarbeitung) Studien zur cognitiosymbolica sowie zur Begriffs- und Wissenschaftsgeschichte (aus der Zeit zwischen 1977 und 1982). Das Nachlassmaterial umfasst 22 Boxen. In den Boxen sind die Materialien bzw. Materialkomplexe in Mappen gebündelt, die zwar nicht in allen Fällen, aber doch in einer Vielzahl der Fälle selbst von Ungeheuer in eben jenen Mappen aufbewahrt wurden. Um die Nutzung des Nachlasses bzw. das Auffinden von Material zu erleichtern, wurde eine Kartei zum Inhalt der 22 Boxen angelegt.
Via Radar zugänglich sind neben den authentischen Digitalisaten alle schriftlichen Dokumente des Nachlasses, ein Wegweiser zum Auffinden des Nachlassmaterials, Karteikarten zum Inhalt der Boxen sowie eine Liste der Lehrveranstaltungen Gerold Ungeheuers (1963 -1982). Diese Dateien befinden sind im Datenpaket: "Zur Nutzung des digitalisierten wissenschaftlichen Nachlasses von Prof. Dr. Gerold Ungeheuer".</p
Umfragedaten zur Evaluation des Testbetriebes von Elektronischen Laborbüchern an der Universität Duisburg-Essen (2021)
No full textZur Evaluierung des Testbestriebs der elektronischen Laborbücher (ELN) an der Universität Duisburg-Essen (UDE) wurde 2021 eine Umfrage erstellt. In der Testphase wurde vor allem die Software eLabFTW getestet. Die Evaluation stellte das Ende der Testphase der ELNs an der UDE dar. Das Ziel war es Erfahrungen und weiteren Anforderungen der Testnutzer zu erfassen um daraus Erkenntnisse für einen Produktivbetrieb von eLabFTW zu erhalten. Gleichzeitig sollten die Ergebnisse als Grundlage für die endgültige Genehmigung durch den Personalrat dienen.
Hier zu finden sind der Original-Fragebogen (limesurvey_survey_711982.lss und quexmlpdf_711982_en.pdf) und die Original-Daten aus Limesurvey (results-survey711982_orig.csv) sowie die aufbereiteten Ergebnisse der Umfrage (Umfragedaten_ELN.xlsx)
Methoden
Die Umfrage wurde mit der Software Limesurvey im Frühjahr 2021 erstellt. Sie war vom 11.06. bis 16.07.2021 online und wurde 40 mal (teilweise) ausgefüllt. Zielgruppe waren ca. 70 Wissenschaftler:innen und nicht wissenschaftliches Personal, die an der Testphase der Einführung von ELNs an der UDE teilgenommen haben.
Die Umfrageerstellung und -auswertung fand im Rahmen einer Modulprüfung im Studiengang Digitales Datenmanagement (Matrikel 2020) an der HU Berlin/FH Potsdam statt.</p
Dataset Discourse Management Constructions in Wikipedia Talk Pages
No full textThis dataset forms the basis to the paper: Gillmann, M. (2024). Allostructions and stancetaking: a corpus study of the German discourse management constructions Wo/wenn wir gerade/schon dabei sind. Cognitive Linguistics, 35(1), 67-107. https://doi.org/10.1515/cog-2020-0117
Drawing on a corpus study of Wikipedia Talk pages, the paper presents a case study of German discourse management markers such as wo wir gerade dabei sind ‘Speaking of which’ or wenn wir schon dabei sind ‘while we’re at it’. Based on the dataset, the observed frequencies of the filler items were compared to the statistically expected ones, using Hierarchical Configural Frequency Analysis and Distinctive Collexeme Analysis. Those measures revealed that there are two different collocational types, namely wo wir/ich gerade bei NP sind/bin ‘as we are/I am just at NP’ and wenn wir/du schon bei NP sind/bist ‘as we/you are already at NP’.
Both serve as discourse management markers, topic orientation markers in particular, whose purpose it is to shift the topic. They involve the same fixed pattern, combining the same categorical slots. However, they diverge in collocational preferences, which reflect functional differences.
The raw dataset consists of a table, with each row containing one corpus occurrence as well as the lexical filler items of the categorical slots that recurred in both patterns. Those filler items comprisea) the connector slot with the connectors wo or wenn,b) the subject slot that in the vast majority of the cases contains a personal pronoun,c) the adverb slot,d) the preposition slot,e) lemmatas occurring in the noun slot that is embedded in a prepositional phrase,f) punctuation marks.These variables are the basis for the collocation measures presented in the paper.
Methods
The data come from a sub-corpus of the German Reference Corpus (Deutsches Referenzkorpus, DeReKo) hosted by the Leibniz Institute for the German Language (Mannheim), which consists of all editor discussions associated with specific Wikipedia articles between 2002 and 2017 (https://www.ids-mannheim.de/digspra/kl/projekte/korpora/archiv/wp/). In this dataset all occurrances of discourse management markers such wo wir gerade dabei sind or wenn wir schon dabei sind were extracted and subsequently analyzed.</p