TUDOdata (Techn. Univ. Dortmund)
Not a member yet
124 research outputs found
Sort by
Replication Data for: Understanding the Effect of Screw Design on Continuous Particle Isolation Performance within a Continuous Vacuum Screw Filter
No full textThis dataset contains raw and processed data used in the analysis of various screw designs for particle isolation using the CVSF. It includes measurements concerning the analysis of particle size distribution (PSD) maintenance, purification performance, drying performance and traceability based on the residence time distribution (RTD) of the solid phase in the apparatus. Data are provided as both raw values and as aggregated statistics with standard deviations. Graphs referenced in associated Origin files are also included, with corresponding PNG images for each figure presented in the related publication.
For the characterization of the CVSF operation using screw designs (a), (b), (c) and (d) the following operating conditions were realized
15 Choräle für den Harmonielehre-, Gehörbildungs- und Begleitspielunterricht an der TU Dortmund
No full textDiese 15 Choräle sind für den Unterricht in Harmonielehre, Gehörbildung und Begleitspiel an der TU Dortmund konzipiert. Je nach Format eignen sie sich für:
die harmonische Analyse anhand von Stufen, Generalbass, Funktionen oder Akkordsymbolen;
das Hinzufügen von Mittelstimmen (d.h. Alt und Tenor); oder
die freie Harmonisierung.
Die in der Datei enthaltenen Stimmen werden durch die Abkürzungen SATB für Sopran, Alt, Tenor und Bass im Dateinamen angegeben. Zusätzliche Abkürzungen sind GB (Generalbass) und AS (Akkordsymbole). Die Choralmelodien selbst basieren auf bekannten Chorälen, wurden jedoch gekürzt oder erweitert, um stets fünf Choralzeilen zu enthalten. Aus diesem Grund werden keine spezifischen Namen für die Choräle angegeben. Sibelius ist eine kommerzielle Notations-Software; Die interoperable, nicht firmeneigenen musicxml-Dateien sorgen für ein breites Nachnutzen
Part 4 - Results: HDNNP and free energy profile of the first step of the Strecker synthesis
No full textThis dateset is part of the dataverse "HDNNP for Strecker synthesis" which contains three other datasets referenced below. The construction of a high-dimensional neural network potential (HDNNP) able to determine the free energy profile of the first part of the Strecker synthesis was done in an active learning process. This required fitting HDNNPs, the propagation of molecular dynamics (MD) simulation employing umbrella sampling, identifying new structures and the computation of energies and forces with e.g. a DFT method. Finally, a reliable HDNNP and a converged free energy profile is obtained. The four datasets of the dataverse contain separately 1) the input files for FHI-aims and MD simulations, 2) the obtained HDNNPs, 3) the obtained new configurations and 4) the final HDNNP and free energy profile.
The files of this dataset represent the final high-dimensional neural network potential (HDNNP) and the free energy profile obtained with this HDNNP.
The .nn and .data files are the input files needed to perform a molecular dynamics (MD) simulation with the HDNNP. The software LAMMPS with the interface n2p2 enables such a simulation. These files are compliant with n2p2 version 2.2.0 (and previous version)
Replication Data for: Generation and UV-photolysis of N-methyleneformamide
No full textSimple imines have been detected in space and are considered as building blocks to larger heteroaromatic, cyclic and biological relevant compounds. Herein we revisited the formation of the simplest acylimine, namely N-methyleneformamide, by high-vacuum flash pyrolysis (HVFP) as well as its spectroscopic characterization by cryogenic matrix isolation infrared (IR) and UV/Vis spectroscopy. N-methyleneformamide prefers a gauche over a s-trans conformation in contrast to parent 1,3 butadiene. In UV-photolysis experiments we identified formaldehyde:HCN and formaldimine:CO complexes as the major decomposition products. As further photolysis products we observed the HCN:CO and HNC:CO complexes. All experimental findings are supported by deuterium labeling experiments and high-level ab initio coupled cluster calculations. N-methyleneformamide should be considered as a candidate for an interstellar search. The sequence R2C=N–RC=O also occurs in cytosine making the title compound highly relevant for prebiotic chemistry and the search for the molecular origins of life.
Dataset Description:
This dataset contains experimental data of IR and NMR spectra published in the manuscript "Generation and UV-photolysis of N-methyleneformamide".
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
Supplementary data for the dissertation: In vitro-in vivo extrapolation of hepatotoxicity for food-relevant compounds in the rat
No full textSupplementary data for the dissertation: In vitro–in vivo extrapolation of hepatotoxicity for food-relevant compounds in the rat
Summary
Hepatotoxicity of food-relevant compounds poses a significant public health risk, ranging from mild elevations in liver enzymes to severe liver failure. Particular concern arises from contaminants such as mycotoxins (e.g., aflatoxin B1), environmental pollutants including per- and polyfluoroalkyl substances (PFAS), pesticides, and pharmaceuticals found in drinking water. Chemical safety assessments still largely rely on animal studies, in which repeated-dose toxicity is evaluated based on the administered dose.
To refine the assessment of organ-specific toxicity, a novel approach methodology (NAM), following Albrecht et al. (2019), was applied. This integrated in vitro and in silico methods to compare in vitro effective concentrations with the simulated peak plasma concentration in the portal vein at the oral dose corresponding to the lowest observed adverse effect level (LOAEL). Specifically, a species-internal in vitro–in vivo extrapolation (IVIVE) strategy employing physiologically based pharmacokinetic (PBPK) modeling was used to convert oral hepatotoxic LOAELs from repeated-dose animal studies into estimated portal vein plasma concentrations. Unlike in humans, for rats there is dose-dependent data on liver-specific adverse effects from repeated-dose studies, making them a suitable reference. The aim was to compare these modeled Cmax concentrations at the LOAEL with effective concentrations measured in in vitro assays.
A total of 40 food-relevant compounds—including PFAS, polychlorinated biphenyls (PCBs), pharmaceuticals, pesticides, and plant constituents—were evaluated. Hepatotoxic doses were systematically extracted from published rat studies using a novel scoring system (Score of Significance, SOS), which provides a measure of study quality and enables comparison of adverse effect severity across compounds. To derive in vitro effective concentrations, three rat hepatocyte-based models were employed: two hepatoma cell lines (H4IIE, Zajdela) and cultured primary rat hepatocytes. A test battery covering three endpoints—cytotoxicity, lipid droplet accumulation, and nuclear enumeration via Hoechst staining—was used to determine effective concentrations (EC₁₀, EC₂₀, EC₅₀) for each compound, cell system, and endpoint.
Comparison of in vitro effective concentrations with modeled in vivo Cmax values at the LOAEL was performed to identify the most predictive assay and cell system. This was achieved using a custom performance metric, the Toxicity Iso-concentration Index (TII), which quantifies the deviation from the iso-concentration line in either direction in a log₁₀-scaled scatterplot for each in vitro–in vivo pair.
The results showed that the hepatoma cell lines outperformed primary rat hepatocytes across all assays (TII > 0.8 vs. TII < 0.8). Among the assays, cytotoxicity exhibited the best predictive performance and yielded the highest number of positive test results. Aggregating the results of all three assays into a single lowest observed effect concentration (LOEC) per cell system did not lead to an improvement in the TII. In the best-performing setup—cytotoxicity testing in H4IIE cells—50 % of the compounds matched in vivo concentrations within a 3.16-fold deviation, another 25 % within a 3.16–10-fold range, 21 % between 10–100-fold, and only 3.4 % deviated by more than 100-fold. According to PBPK modeling standards in drug development, 75 % of compounds falling within a 10-fold deviation are considered good to acceptable, and the remainder warrant further investigation. Therefore, this approach enables a quantitative estimation of the in vivo Cmax in the portal vein at the LOAEL, with a geometric mean fold error of 5.3 and a geometric standard deviation of 5.5.
The resulting dataset provides species- and organ-specific concentration–effect relationships and has potential utility for regulatory databases such as ECHA, PubChem, or the CompTox Chemicals Dashboard. Furthermore, it may serve as a training set for machine learning algorithms to predict the hepatotoxicity of untested substances, thereby contributing to more efficient, animal-free chemical safety assessment strategies.
Contents:
Supplement 1: Compound information
Supplement 2: Raw and processed in vitro data
Supplement 3: LOAEL data
Supplement 4: Pharmacokinetic data
Supplement 5: Concentration-response curves
</p
Replication Data for: Phase Retention Control in Preparative Centrifugal Partition Chromatography
No full textCentrifugal Partition Chromatography (CPC) is a separation technique based on Liquid-Liquid Chromatography (LLC) using two immiscible liquids as mobile and stationary phases. The latter is immobilized in separation chambers by the application of a centrifugal field. However, due to non-ideal coalescence in the chambers, the stationary phase gradually leaves the rotor over time, a phenomenon known as bleeding. The amount of stationary phase in the rotor, also referred to as retention, plays a key role in the separation performance of CPC applications. In this study, we have developed an online measurement tool that allows quick and easy measurement of retention using a coalescence chamber (CC) and image analysis. The coalescence chamber is connected downstream of the CPC, enabling its use with non-transparent rotors, which is a major advantage over recently proposed methods that need transparent rotors. It now allows to measure the retention inside the rotor during operation and to use this information for its closed loop-loop control via redosing of stationary phase. This results in maintaining the separation performance over prolonged operating times, which is shown by separating salicylic acid and D(+) carvone over a period of approximately 8 hours using a preparative rotor. At the same time, we showed that the specific solvent consumption can be decreased by approximately 53 %, when redosing of stationary phase is applied. After its functionality has been proven, the CC is further developed. With the improved design, its applicability in both ascending and descending mode is successfully demonstrated. Furthermore, the performance of the CC is investigated for a different rotor volume. Finally, the advantage of redosing during separation is highlighted for systems in which severe bleeding occurs, as demonstrated by the separation of vanillin and coumarin.
Comparative Data on the Mechanical Properties of Portland and Thermally Reactivated Cement
No full textThe dataset was created as part of a statistical investigation of the mechanical properties of reactivated cement. It contains documentation on each individual test specimen with regard to composition, age, geometry, and the mechanical properties tested. The parameters that were tested and documented are porosity, compressive strength, fracture toughness, and Vickers hardness.
Methods
The production of each individual test sample was documented. Each test sample was tested at 28 days of age. The compressive strength test was performed on a press (Walter & Bai AG). The Vickers hardness tests were performed on the surface of cubic samples in a penetration tester (Zwick), the porosity was determined according to the Archimedes principle, and the corresponding masses were documented. The fracture toughness was measured using an ARCO-CT device (Advanced Rigid Crack Opening on CT samples, Rödel & Isaia GmbH). The resulting data sets were analyzed in terms of mean value, standard deviation, and according to Weibull statistics.</p
Compendium of Voice-Leading Patterns from the 17th and 18th Centuries to Play, Sing, and Transpose at the Keyboard
No full textThis collection of voice-leading patterns from the seventeenth and eighteenth centuries is intended to played, sung, and transposed at the keyboard. The patterns are divided into three groups: cadences, rule(s) of the octave, and sequences. English and German editions are available. The file is given in three formats: PDF, Sibelius (commercial software), and musicxml
G. P. Telemann's "Exercises in Singing, Keyboard-Playing, and Thoroughbass"
No full textThis modern pedagogical edition and translation of G. P. Telemann's "Exercises in Singing, Keyboard-Playing, and Thoroughbass" contains 48 Arias with thoroughbass realized by Telemann (TWV 25: 39–85), composed 1733-34. The edition is offered in several formats: (1) original; (2) with editorial analysis of bass scale degrees; (3) without original thoroughbass figures; (4) without middle voices; (5) without realization; and (6) as worksheets for melodic diction (i.e., without the vocal line). To support the incorporation of Telemann's exercises in ear training courses, AIFF audio files are given as well with left-right pan between solo and accompaniment. In addition, German and English summaries of Telemann's instruction are also provided in PDF, Word, and Pages formats. Finally, all notation files are given in PDF, Sibelius, and musicxml formats
Hochgeschwindigkeitsvideos zu "Simulationsgestützte Werkzeugauslegung zur Unterdrückung von Spansegmentierung durch die gezielte Spanraumbegrenzung" / High-speed videos related to “Simulation-based tool design for the suppression of chip segmentation through targeted chip space limitation"
No full textDie vorliegenden Hochgeschwindigkeitsvideos gehören zu der Dissertation von Sebastian Berger mit dem Titel: "Simulationsgestützte Werkzeugauslegung zur Unterdrückung von Spansegmentierung durch die gezielte Spanraumbegrenzung" und zeigen die Spanbildung der Titanlegierung Ti6Al4V und der Stahllegierung 51CrV4 bei der Zerspanung im freien orthogonalen Schnitt und beim begrenzten orthogonalen Schnitt unter Einsatz eines Constraints.
These high-speed videos are part of Sebastian Berger's PhD thesis entitled: “Simulation-based tool design for the suppression of chip segmentation through targeted chip space limitation” and show chip formation of titanium alloy Ti6Al4V and steel alloy 51CrV4 during machining in free orthogonal cutting and in constrained orthogonal cutting using a constraint tool