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Item Experimental Data for "Enhancing the Analysis of Eu3+ Photoluminescence in Coordination Compounds in the Solid State by Determining their Refractive Index"(2024) Sedykh, Alexander E.; Lehrstuhl für Chemische Technologie der Materialsynthese Julius-Maximilians-Universität Würzburg Röntgenring 11, 97070 Würzburg, GermanyNormalised excitation and emission spectra, UV-Vis reflectance spectra, powder X-ray diffraction data (Cu-Kalpha radiation), and thermal analysis data of compounds alpha-[Eu(NO3)3(ptpy)(H2O)] (1), beta-[Eu(NO3)3(ptpy)(H2O)] (2), [Eu(NO3)3(ptpy)(acetone)] (3), [Eu(NO3)3(ptpy)(thf)] (4), [Eu(NO3)3(ptpy)(MeOH)] (5), [EuCl3(ptpy)(acetone)] (6), [EuCl3(ptpy)(thf)] (7), and [EuCl3(ptpy)(MeOH)] (8). Files' designation: N_Ex: photoluminescence excitation spectrum of compound N (xy data). N_Em: photoluminescence emission spectrum of compound N (xy data). N_UVVis: UV-Vis reflectance spectrum of compound N (xy data). N_PXRD: powder X-ray diffraction data of compound N (xy data). N_STAMS: simultaneous thermogravimetry and differential thermal analysis coupled with mass-spectrometry (STA-MS) data of compound N (multi-y-column xy data). N_TPXRD: temperature-dependent powder X-ray diffraction data of compound N (multiple xy data).Item Supplemental Material for "Wealth for Health? Affordability of a Healthy and Sustainable Diet - A Food Basket Study"(2024-03) Arendt, SvenjaThis dataset contains Supplemental Material 4 for the publication "Wealth for Health? Affordability of a Healthy and Sustainable Diet – A Food Basket Study" The file provides: - Assessed prices for conventional and organic food products in REWE with product name, price and quantity - Assessed prices for conventional and organic food products in ALDI Süd with product name, price and quantity - Amounts in g/day for the heavy meat consumption diet - Quantities per day and month for the girl in the reference family - Quantities per day and month for the boy in the reference family - Quantities per day and month for the mother in the reference family - Quantities per day and month for the father in the reference family - Amounts in g/day for the moderate meat consumption diet - Quantities per day and month for the girl in the reference family - Quantities per day and month for the boy in the reference family - Quantities per day and month for the mother in the reference family - Quantities per day and month for the father in the reference family - Amounts in g/day for the light meat consumption diet - Quantities per day and month for the girl in the reference family - Quantities per day and month for the boy in the reference family - Quantities per day and month for the mother in the reference family - Quantities per day and month for the father in the reference family - Calculation of total cost and affordabiliy - Calculation of cost shares - Calculation of the share of vegetables and fruits according to the BMEL - Creation of graphs - ReferencesItem Tomography Data - Visualizing the Impact of the Composite Cathode Microstructure and Porosity on Solid-State Battery Performance(2024-03-20) Minnmann, Philip; Schubert, JohannesThe dataset contains tomography data of three composite cathodes (labelled as BM10, BM03, BM01) obtained by FIB-SEM tomography. The dataset contains three subsets: 1. unprocessed SEM images (obtained with the BSE and the SE detector) 2. processed and segmented images 3. Numpy arrays of the tomographies which can be loaded using Python During processing the SEM images were aligned and cropped. Therefore, the dimensions of the segmented tomographies are not identical with those of the raw SEM images. The numpy arrays consist of: 0 - voids 1 - cathode active material 2 - inorganic solid electrolyte 3 - unknown impurity (only for BM01) BM10: Dimensions (774, 900, 790); Phases (0, 1, 2) BM03: Dimensions (713, 850, 413); Phases (0, 1, 2) BM01: Dimensions (681, 1143, 813); Phases (0, 1, 2, 3)Item Data of TiVO2 on TiO2(110)(2024-03-02) Lu, Hao; Key Laboratory of Green Preparation and Application for Functional Materials, Ministry of Education, School of Materials Science Engineering, Hubei UniversityThis data is raw XRD and Raman data of TiVO2 films on TiO2(110). Angle and temperature-dependent Raman spectroscopic measurements were performed using a Renishaw inVia Raman microscope system. Series of Raman spectra in the temperature range between 0 °C and 80 °C were recorded using a Linkam THMS 600 temperature stage. The spectra were taken in backscattering geometry with 514 nm excitation provided by an Ar-ion laser. Excitation and scattered light passed through a long distance objective (50 ×, Olympus, NA = 0.45). The Rayleigh scattered laser light was rejected by an edge filter enabling the measurement of the Stokes Raman scattered light down to 100 cm-1. The laser power on the sample was 1.9 mW and the spot size about 1 µm. Using polarization optics in the beam path allowed us to measure Raman spectra in parallel and crossed polarization configuration of laser and Raman scattered light. Angle-dependent measurements were realized on the same spot on the sample by rotating the polarizer arrangement in the beam path. Angle alpha is between [001] direction of TiO2 substrate and incoming polarization. Angle-dependent Raman measurements were performed at room temperature with Angle alpha from 0 to 360 degrees in 10 degree steps.Angle-dependent Raman measurements were performed at 80 °C with Angle alpha from -90 to 450 degrees in 15 degree steps. X-ray diffraction (XRD) traces Panalytical X'Pert Pro MRD setups using the Cu-Kα line and an additional sample heater to reach temperatures between room temperature and 80 °C. The sample’s electric resistance as a function of temperature was measured by using a linear four-contact geometry and a heater stage. Either tungsten carbide or steel needles with a diameter of 0.5mm were used as contacts. The total force applied to the needles was about 5 to 16 N. The distance between probes was 1 ± 0.01 mm. The resistance measurements were performed in autoranging mode. The heating rate was 2 °C/min.Item Data for "The enol of propionic acid"(2023-08-25) Danho, AkkadIR and UVVis-spectra. A Sumitomo cryostat system consisting of an RDK 408D2 closed-cycle refrigerator cold head and an F-70 compressor unit was used for matrix isolation experiments. A polished CsI window was mounted in the cold head sample holder. The sample holder, connected with silicon diodes for temperature measurements, was covered by a vacuum shroud, which was equipped with KBr windows to allow for IR measurements. In some experiments BaF2 windows were used due to their higher transparency when measuring UV/vis spectra. The sample and the host gas (Ar, purity of 99.999%) were co-deposited at 3.5 K. All spectral data were collected at 3.5 K. The pyrolysis zone was equipped with a heatable 90 mm long quartz tube (inner diameter 7 mm), controlled by a Ni/CrNi thermocouple. The travel distance of the sample from the pyrolysis zone to the matrix was ∼45 mm. Ar was stored in a 2 L gas balloon, which was evacuated and filled three times before every experiment. The sample was evaporated from a Schlenk tube at 70 °C (water) and reduced pressure (∼3 × 10–6 mbar) and co-deposited with a high excess of argon on both sides of the matrix window in the dark (preventing unwanted photochemistry) at a rate of ∼1 mbar min–1, based on the pressure inside the Ar balloon. Pyrolyses were carried out at 500 °C. IR spectra were recorded between 7000 and 350 cm–1 with a resolution of 0.7 cm–1 with a Bruker Vertex 70 FTIR spectrometer. A spectrum of the cold matrix window before deposition was used as background spectrum for the subsequent IR measurements. UV/vis spectra were recorded between 190 and 800 nm with a resolution of 1 nm with a Jasco V-760 spectrophotometer. A high-pressure-mercury lamp equipped with a monochromator (LOT Quantum Design) or a low-pressure-mercury lamp (Gräntzel) fitted with a Vycor filter were used for irradiation of the matrix during photochemical experiments. Spectra were saved as "X-files" and can be opened with "OPUS". Computations. All DFT computations were performed with the Gaussian 16,1 Revision C.01 (full citations for electronic structure codes are given at the end of this document) at the B3LYP/def2-TZVP2-3 level of theory. The keywords Opt and Freq=NoRaman were used for the characterization of minima on the PES. For transition structures the keyword Opt=(ts,tight,calcfc,noeigen) was used. UV/Vis absorptions were computed by using the keyword td(50-50,nstates=10). The results of the calculations were saved as "out" files and can be opened with the editor and graphically with 'ChemCraft'.Item Data for "The Enol of Isobutyric Acid"(2024) Danho, AkkadSpectra for deuterated and non-deuterated enols, along with density functional theory computations IR and UVVis-spectra. A Sumitomo cryostat system consisting of an RDK 408D2 closed-cycle refrigerator cold head and an F-70 compressor unit was used for matrix isolation experiments. A polished CsI window was mounted in the cold head sample holder. The sample holder, connected with silicon diodes for temperature measurements, was covered by a vacuum shroud, which was equipped with KBr windows to allow for IR measurements. In some experiments BaF2 windows were used due to their higher transparency when measuring UV/vis spectra. The sample and the host gas (Ar, purity of 99.999%) were co-deposited at 3.5 K. All spectral data were collected at 3.5 K. The pyrolysis zone was equipped with a heatable 90 mm long quartz tube (inner diameter 7 mm), controlled by a Ni/CrNi thermocouple. The travel distance of the sample from the pyrolysis zone to the matrix was ∼45 mm. Ar was stored in a 2 L gas balloon, which was evacuated and filled three times before every experiment. The sample was evaporated from a Schlenk tube at 80 °C (water) and reduced pressure (∼3 × 10–6 mbar) and co-deposited with a high excess of argon on both sides of the matrix window in the dark (preventing unwanted photochemistry) at a rate of ∼1 mbar min–1, based on the pressure inside the Ar balloon. Pyrolyses were carried out at 750 °C. IR spectra were recorded between 7000 and 350 cm–1 with a resolution of 0.7 cm–1 with a Bruker Vertex 70 FTIR spectrometer. A spectrum of the cold matrix window before deposition was used as background spectrum for the subsequent IR measurements. UV/vis spectra were recorded between 190 and 800 nm with a resolution of 1 nm with a Jasco V-760 spectrophotometer. A high-pressure-mercury lamp equipped with a monochromator (LOT Quantum Design) or a low-pressure-mercury lamp (Gräntzel) fitted with a Vycor filter were used for irradiation of the matrix during photochemical experiments. Spectra were saved as "X-files" and can be opened with "OPUS". Computations. All DFT computations were performed with the Gaussian 16,1 Revision C.01 (full citations for electronic structure codes are given at the end of this document) at the B3LYP/def2-TZVP2-3 level of theory. The keywords Opt and Freq=NoRaman were used for the characterization of minima on the PES. For transition structures the keyword Opt=(ts,tight,calcfc,noeigen) was used. UV/Vis absorptions were computed by using the keyword td(50-50,nstates=10). The results of the calculations were saved as "out" files and can be opened with the editor and graphically with 'ChemCraft'.Item Polymorphism and White Light Emission of 1-Bromo-3,5,7-Triphenyladamantane compared with 1,3,5,7-Tetraphenyladamantane(2024) Saravanan, Gowrisankar; Fokin, Andrey A.; Becker, Jonathan; Mathew, Neeshma; Schmedt auf der Günne, Jörn; Schreiner, Peter RSurprisingly, the crystal structures of bromophenyl adamantanes finely depend on two flavors of London dispersion (LD) interactions: relatively strong CH−π and quite weak Br⋯Br interactions. Here we report our investigation of 1-bromo-3,5,7-triphenyladamantane (1, BrAdPh3) and elucidation of two polymorphic crystal structures denoted as 1A and 1B using single crystal X-ray diffraction (SCXRD). In the monoclinic crystal system of 1A (P21/n space group), we observed CH−π interactions, while Br···Br interactions were absent. Conversely, the Br···Br interactions are a structure-defining factor in the formation of the monoclinic crystal system of 1B (R3 ̅ space group). To provide context, we compare our findings with 1,3,5,7-tetraphenyladamantane (2), characterized by numerous CH−π interactions orchestrating the molecules into chains in the solid. Both CH (phenyl) and CH2 (adamantane) groups thereby participate as dispersion energy donors (DEDs). Computational analyses were employed to investigate the interactions within the characteristic dimers present in the unit cells of 1A and 1B, including visualization of noncovalent interactions and the use of the atoms-in-molecules approach, and molecular orbital analysis. These support the notion of LD dimer-dimer interactions in 1A between the phenyl moieties, whereas 1B exhibits additional dimer-dimer Br···Br contacts. In contrast, the crystals of 2 are exclusively held together by CH−π stacking LD interactions, a feature absent in the polymorphs of 1. Both polymorphic forms of 1 emit white light when subjected to 900 nm continuous wave laser irradiation, displaying a subtle blue shift compared to 2. The absence of CH−π stacking interactions between the dimers of 1 causes a small red-shift in the emission spectrum. The NMR, SCXRD and Computation files are included in this dataset.Item Umfragedaten zur Untersuchung der anwaltlichen Beratungshilfe im Rahmen einer juristischen Dissertation (Befragung von Rechtsanwälten)(2024-02-28) Lefèvre, Julia; Institut für anwaltsorientierte Juristenausbildung (IAJ) am Fachbereich Rechtswissenschaft JLUDiese Untersuchung wurde als Teil einer Dissertation durchgeführt und richtet sich an Rechtsanwälte in Deutschland, die im Bereich des Zivilrechts tätig sind. Ziel der Studie war es, zu analysieren, inwiefern Rechtsanwälte ihre beruflichen Pflichten gemäß § 49 a Abs. 1 BRAO wahrnehmen. Diese wurden mittels eine Online-Umfrage befragt. Für dessen Erstellung kam die Software LimeSurvey Version 3.23.1+200825 zum Einsatz, bereitgestellt durch eine Lizenz der Justus-Liebig-Universität (JLU). Der Fragebogen, der sowohl offene als auch geschlossene Fragen umfasste, wurde über einen Link auf der LimeSurvey-Plattform zur Verfügung gestellt. Die Auswertung der geschlossenen Fragen erfolgte quantitativ mit der Software IBM SPSS Statistics für Windows, Version 26, wobei deskriptive statistische Analysen durchgeführt wurden. Zwei der im Fragebogen offen gestellten Fragen wurden mittels qualitativer zusammenfassender Inhaltsanalyse unter Verwendung der Software f4analyse (https://www.audiotranskription.de/f4analyse/) analysiert und diese Ergebnisse ergänzend zur deskriptiven statistischen Analyse in die Dissertation aufgenommen. Die Rohdaten der kompletten Umfrage können hier eingesehen werden.Item Histology sections and scanning electron micrographs of floral buds of Pteridophyllum racemosum(2024-02-29) Kong, DoudouThe size of a single photo is about 14MB. The size of a single SEM photo is about 1.25MB. Both SEM graphs and histology sections graphs are formatted as ".TIFF" and can be opened using any image viewer.Item Supplemental Data for "Survey of drug use and its association with herd-level and farm-level characteristics on German dairy farms"(2023-12-13) Abdallah, MiesThe data set contains supplementary tables for paper: "A". This is a voluntary survey of the use of medicines on 50 dairy cow farms in Germany for the year 2020. The tables contain information on the questionnaire used, the farm parameters surveyed, the classification of the regions, the groups of active substances identified, extended information on the statistical tests and the frequencies of the documented diagnoses.Item Code and Data for "S100Z is expressed in a lateral subpopulation of olfactory receptor neurons in the main olfactory system of Xenopus laevis"(2024-02-05) Kahl, Melina; Hassenklöver, ThomasThis repository contains Python scripts that were used to analyze the distribution of manually identified cells in the olfactory system. Multiphoton microscopy image stacks of immunohistochemically labeled olfactory system tissue were manually annotated using the ImageJ ROI Manager tool. Regions of interest were exported from ImageJ as roi-files (provided as zip-archive). We include two datasets that were analyzed using these scripts. The datasets comprise of the imported ROI informations, experiment metadata, and results of calculations performed with the Python scripts. code.py: Script collection to analyze regions of interest drawn using the ImageJ ROI Manager tool. rois_from_imagej.zip: Roi-files exported from ImageJ. Subfolders contain s100z/biocytin labeled cells in different samples. biocytin_cell_counts.csv: Dataset of biocytin-backfilled olfactory receptor neurons s100z_cell_counts.csv: Dataset of human S100Z antibody labeled cellsItem Data for "Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes"(2024-01) Achazi, Andreas J.; Mollenhauer, DoreenCalculated structural data of organic redox compounds for the publication: Andreas J. Achazi, Xhesilda Fataj, Philip Rohland, Martin D. Hager, Ulrich S. Schubert, Doreen Mollenhauer. "Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes". The structures were optimized at different levels of theory. After downloading and unpacking the *zip-file you will find a file named "Readme.pdf" which contains all details on how to use the dataset and additional computational information to recalculate all data from the dataset (information about software etc.).Item Data for "3D micro printed capillary electrospray thruster with a fully modular integrated extraction electrode"(2023-11-08) Kunze, FynnVideos and the correlating extraction data from 3D micro printed electrospray thrusters. Multiple videos taken from in-situ observation of extraction. Some videos were cut from the live footage captured or slowed/speed up for visibility reasons. However, no further modification were done. For more information read the README file.Item Supplemental Data for "Genetic evaluations and genome-wide association studies for specific digital dermatitis diagnoses in dairy cows considering genotype x housing system interactions"(2023-12-13) Sölzer, Niklas; Yin, TongThe present study aimed to use detailed phenotyping for the claw disorder digital dermatitis (DD) considering specific DD stages in two housing systems (conventional cubicle barns = CON and compost bedded pack barns = CBPB) to infer possible genotype x housing system interactions. The DD-stages included 2,980 observations for the three traits DD-sick, DD-acute and DD-chronic from 1,311 Holstein-Friesian and 399 Fleckvieh-Simmental cows. Selection of the 5 CBPB and 5 CON herds was based on a specific protocol to achieve a high level of herd similarity with regard to climate, feeding, milking system and location, but with pronounced housing system differences. Five other farms had “a mixed system” with two sub-herds, one representing CBPB and the other one CON. 899 cows (1530 observations) represented the CBPB system, and 811 cows (1450 observations) the CON system. The average disease prevalence was 20.47 % for DD-sick, 13.88 % for DD-acute and 5.34 % for DD-chronic, with a higher prevalence in CON than in CBPB. After quality control of 50K genotypes, 38,495 SNPs from 926 cows remained for the ongoing genomic analyses.Item Data for "Development of novel redox-active organic materials based on benzimidazole, benzoxazole, and benzothiazole – a combined theoretical and experimental screening approach"(2023-12) Achazi, Andreas J.; Pohl, K. Linus H.; Mollenhauer, DoreenCalculated structural data of organic redox moieties for the publication: Xhesilda Fataj, Andreas J. Achazi, Philip Rohland, Erik Schröter, Simon Muench, René Burges, K. Linus H. Pohl, Doreen Mollenhauer, Martin D. Hager, Ulrich S. Schubert. "Development of Novel Redox-Active Organic Materials Based on Benzimidazole, Benzoxazole, and Benzothiazole: A Combined Theoretical and Experimental Screening Approach". All structures were optimized at the BP86D3(BJ)/def2-TZVP (DCOSMO-RS) level of theory. The file format is xyz. In the folders are usually subfolders. "n" stands for neutral molecules, "p" stands for plus which means the molecules have a charge of +1, "pp" stands for plusplus which means the molecules have a charge of +2, and "m" stands for minus which means the molecules have a charge of -1. The rotated folder has only the molecules with a charge of +1. It contains the structures calculated with COSMO and in that folder with DCOSMO-RS. The number in front stands for the degree of rotation. You can find the same information in the ReadMe-file included in the zip-archive.Item Gesamte Transkription der Datenerhebung für "Auditive Medien im Mathematikunterricht der Primarstufe"(2023-11-23) Peters, FranziskaDer Datensatz enthält die gesamte Transkription der Datenerhebung aus der Studie zum Einsatz auditiver Medien im Mathematikunterricht der Primarstufe. Innerhalb der Studie entstanden für die Auswertung insgesamt über 20 Stunden Videomaterial, die für die ausführliche Analyse mit der Software „f4transkript“ schriftlich aufbereitet wurden. Der Datensatz enthält 403 Seiten Transkription aus 2 Lernumgebungen mit je 3 Untersuchungszyklen.Item Data and Code for "Designing the Next Better Catalyst Utilizing Machine Learning with a Key-Intermediate Graph: Differentiating a Methyl from an Ethyl Group"(2023-11-15) Pereira, Oliver; Ruth, Marcel# Dataset and Scripts Overview ## General Overview This dataset includes a series of Python scripts and Jupyter notebooks that are primarily focused on the analysis, modeling, and visualization of chemical data. The scripts encompass various aspects of data preprocessing, including graph-based transformations, model definitions for Graph Neural Networks (GNNs) and Feedforward Neural Networks (FFNNs), training utilities like early stopping, and comprehensive workflows for training, evaluating, and visualizing model performance. ## File Descriptions ### Python Scripts 1. **CV_cat-subs.py**: Script for training and evaluating a machine learning model using cross-validation. 2. **LOOCV_CV.py**: Similar to CV_cat-subs.py but employs Leave-One-Out Cross-Validation for model evaluation. 3. **config.py**: Configuration file containing optimal parameters for the models. 4. **eval_mol_representation.py**: Evaluates molecular representations using various machine learning models. 5. **hpo_cbs.py**: Hyperparameter optimization script for tuning Graph Neural Network models. 6. **models.py**: Defines neural network models, including Graph Neural Networks. 7. **preprocessing_data_new.py**: Preprocesses the dataset, preparing it for analysis and modeling. 8. **preprocessing_graph_new.py**: Prepares graph-based data representations, essential for GNNs. 9. **screening_models.py**: Provides additional model definitions for various machine learning tasks. 10. **training.py**: Contains utilities for model training, including an early stopping mechanism. ### Jupyter Notebooks 1. **CV_plots.ipynb**: Focuses on data visualization, particularly for cross-validation results. 2. **main.ipynb**: A comprehensive notebook covering data preprocessing, model training, evaluation, and visualization. ## Dataset Structure: "CBS_10-04-2023.csv" The dataset "CBS_10-04-2023.csv" is a key component of this collection. It includes various chemical properties and molecular structures relevant to the domain of cheminformatics. The structure of the dataset comprises columns that detail different chemical entities (catalyst, substrate, product), reaction conditions, and results. This dataset is used extensively throughout the scripts and notebooks for preprocessing, analysis, and model training. Understanding its structure is crucial for interpreting the results and for any further modification or analysis. ## Usage Instructions To use these scripts and notebooks, ensure you have Python installed along with necessary libraries like Pandas, NumPy, Torch, Torch Geometric, and RDKit. Each script can be executed independently, provided the required data files are available in the specified paths. The Jupyter notebooks can be run in a sequence for a complete end-to-end workflow. ## Variable and Function Explanations - Variables and functions within the scripts and notebooks are named to reflect their purpose in data processing, modeling, or visualization tasks. Specific domain-related variables, such as those handling chemical properties or molecular structures, are used in accordance with standard practices in cheminformatics. ## Additional Notes - These scripts and notebooks are tailored for chemical data analysis and may require domain-specific understanding for optimal usage and interpretation of results.Item Data and Code for "Dancing through the Uncanny Valley: On the likeability of model-generated dance movements"(2023-10) Leh, AmalaswinthaData and code for "Dancing through the Uncanny Valley: On the likeability of model-generated dance movements". Data includes Motion capture data (.BVH and .txt), electrodermal activity (EDA/EDASignals.csv) and likeability ratings. Code includes the Temporal movement primitive model (requires PyTorch; https://pytorch.org) and models for the likeability ratings (requires PyMC; https://www.pymc.io). Temporal movement primitives can be learned by providing Code/TMP_model.py the processed Joint angles (contained in the .bvh-files in the folder Data/MotionCapture). Models for the likeability ratings can be trained by providing Code/ModelComparisonRatingDiffs.py the data contained in Data/Ratings/Ratings.csv.Item Data and Code for "Contrasting Historical and Physical Perspectives in Asymmetric Catalysis: ∆∆G‡ versus enantiomeric excess"(2023-10-13) Ruth, Marcel; Institute of Organic Chemistry, Justus Liebig University; Institute of Chemistry, TU BerlinThis repository contains all datasets that were used to evaluate the difference between ee and ΔΔG‡ modeling in enantioselective organocatalytic reactions. The scripts and notebooks used are also included to elucidate our modeling process. All descriptor and fingerprint-based models are included in "descriptorbased_parametric_models-repeated.ipynb". The evaluations and hyperparameter optimizations by our graph neural network are split into several small scripts and helper functions (basically all Python files). Article abstract: The modeling of catalytic, enantioselective reactions is pivotal for chiral drug development, green chemistry, and industrial applications. While ligand-based and quantitative structure-activity relationships have a long history, the limitations of these methods, including inadequate representation of reaction dynamics and physical constraints, have become increasingly evident. With the rise of machine learning due to increased computational power, the modeling of chemical systems has reached a new era and has the potential to revolutionize how we understand and predict reactions. Here we probe the historic dependence on utilizing enantiomeric excess (ee) as a target variable and discuss the benefits of using instead physically grounded differences Gibbs free activation energies (ΔΔG‡). We outline key benefits, such as enhanced modeling performance using ΔΔG‡, escaping physical limitations, addressing temperature effects, managing non-linear error propagation, adjusting for data distributions, and how to deal with unphysical predictions. For this endeavor, we gathered ten datasets from the literature covering very different reaction types, e.g., hydrogenation, Suzuki-, and Heck-reactions for 2761 data points. We evaluated fingerprint, descriptor, and graph neural network based models. Our results highlight the distinction in performance among varying model complexities and emphasize the importance of choosing suitable metrics for accurate and robust chemical modeling.Item Organocatalytic, Chemoselective, and Stereospecific House-Meinwald Rearrangement of Trisubstituted Epoxides(2023) Dressler, FriedemannWe present a novel method for the chemoselective House-Meinwald rearrangement of trisubstituted epoxides under mild conditions with the use of simple perfluorinated disulfonimides as Brønsted acid catalysts. We isolated the α-quaternary aldehyde products in yields of 27-97% using catalyst loadings as low as 0.5 mol% on a scale of 1 mmol. In addition, we show the stereospecific rearrangement using an enantioenriched substrate, which makes this method suitable for applications in total synthesis of natural products. We provide free induction decay (FID) of nuclear magnetic resonance (NMR) spectra of new compounds obtained within the manuscript submitted for publication in Synlet (Thieme). The NMR spectra were recorded on Bruker AV 400 or AV 400HD spectrometers at 298 K (400 MHz for 1H NMR, 377 MHz for 19F NMR, and 101 MHz for 13C NMR). To open and read the FID files either use the programs "Mnova" (https://mestrelab.com/download/mnova/) or "Bruker TopSpin" (https://www.bruker.com/en/products-and-solutions/mr/nmr-software/topspin.html).