Dokument-ID Dokumenttyp Autoren/innen Persönliche Herausgeber/innen Haupttitel Abstract Auflage Verlagsort Verlag Herausgeber (Institution) Erscheinungsjahr Titel des übergeordneten Werkes Jahrgang/Band ISBN Veranstaltung Veranstaltungsort Beginndatum der Veranstaltung Enddatum der Veranstaltung Ausgabe/Heft Erste Seite Letzte Seite URN DOI Lizenz Datum der Freischaltung OPUS4-54959 Forschungsdatensatz Maack, Stefan Low-frequency ultrasound data (pulse-echo technique) with shear horizontal and longitudinal waves on a reference polyamide specimen "BAM-Pk218" This dataset contains raw data observed with ultrasound measurements on a polyamide reference specimen at Bundesanstalt für Materialforschung und -prüfung (BAM), Berlin. The internal specimen identifier is „Pk218". The measurements were conducted using the pulse-echo method. Cambridge, MA, USA Harvard College Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 Harvard Dataverse Repository 10.7910/DVN/KVN7CY https://creativecommons.org/publicdomain/zero/1.0/deed.de 2022-06-14 OPUS4-55279 Forschungsdatensatz Grotelüschen, Bjarne; Bühling, Benjamin Impact-Echo Dataset "IE Platte" This dataset contains raw data resulting from Impact-Echo measurements at the reference concrete block "IE Platte", located at BAM (German Federal Institute for Materials Research and Testing). The specimen contains three polystyrene slabs and one polyethylene foil to act as reflectors. The specimen was produced in a three-step process. First, the base plate was cast. Second, the reflectors were taped to the base plate. Finally, the upper layer was cast on top of base plate and reflectors. A drawing is contained in the dataset. The Impact-Echo method is based on the excitation of the zero-group-velocity frequency of the first symmetric Lamb mode of a plate-like structure, in order to assess its thickness. Numerous publications elaborate on Impact-Echo theory, examples are (Gibson and Popovics 2005, Schubert and Köhler 2008 , Abraham and Popovics 2010). The measurements have been conducted using a setup that contains only commercially available components. The setup consists of an Olson CTG-2 concrete thickness gauge (Olsen Instruments, USA) for actuation and sensing and an 8-bit NI USB-5132 digital storage oscilloscope (National Instruments, USA) combined with the Echolyst software (Schweizerischer Verein für technische Inspektionen (SVTI), Switzerland) for data acquisition. Measurements were conducted using a grid of 29x29 points with a spacing of 50 mm. At each point 8192 samples were recorded at a sampling rate of 1 MS/s. The dataset contains the (X,Y) location in mm of the individual measurement points as well as the raw measurement data at those points. The data is provided in the formats *.mir/*.mhdr (Echolyst), *.npy (Python) and *.mat (Matlab) and *.csv to ease the import in various post-processing tools. Cambridge, MA, USA Harvard College Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 Harvard Dataverse Repository 10.7910/DVN/EH4E9G https://creativecommons.org/publicdomain/zero/1.0/deed.de 2022-07-18 OPUS4-55226 Forschungsdatensatz Fabry, Cagtay; Hirthammer, Volker; Scherer, Martin K. weldx - welding data exchange format Scientific welding data covers a wide range of physical domains and timescales and are measured using various different sensors. Complex and highly specialized experimental setups at different welding institutes complicate the exchange of welding research data further. The WelDX research project aims to foster the exchange of scientific data inside the welding community by developing and establishing a new open source file format suitable for the documentation of experimental welding data and upholding associated quality standards. In addition to fostering scientific collaboration inside the national and international welding community an associated advisory committee will be established to oversee the future development of the file format. The proposed file format will be developed with regard to current needs of the community regarding interoperability, data quality and performance and will be published under an appropriate open source license. By using the file format objectivity, comparability and reproducibility across different experimental setups can be improved. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2021 10.5281/zenodo.6563282 http://www.opensource.org/licenses/bsd-license.php 2022-07-11 OPUS4-55197 Forschungsdatensatz Wolf, Jako; Stawski, Tomasz; Smales, Glen Jacob; Thünemann, Andreas; Emmerling, Franziska SI Files for "Towards automation of the polyol process for the synthesis of silver nanoparticles" The graphml file: reaction_graph_AgNP.graphml is included. It contains topological information (Fig. 1 in the main text) about the reaction setup and metadata with reaction condtions. It used by the Python API used to control the Chemputer. SAXS reports. The complete report sheets generated by McSAS are included. They contain extended information characterising the size distributions and the fitting parameters. NP3_I: saxs_report_NP3_I.pdf NP3_II: saxs_report_NP3_II.pdf NP3_III: saxs_report_NP3_III.pdf NP3_IV: saxs_report_NP3_IV.pdf NP5_I: saxs_report_NP5_I.pdf NP5_II: saxs_report_NP5_II.pdf NP5_III: saxs_report_NP5_III.pdf Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.5281/zenodo.5910614 https://creativecommons.org/licenses/by/4.0/deed.de 2022-07-11 OPUS4-55141 Forschungsdatensatz Schilling, Markus; Skrotzki, Birgit Full dataset of several mechanical tests on an S355 steel sheet as reference data for digital representations The dataset provided in this repository comprises data obtained from a series of characterization tests performed to a sheet of typical S355 (material number: 1.0577) structural steel (designation of steel according to DIN EN 10025-2:2019). The tests include methods for the determination of mechanical properties such as, e.g., tensile test, Charpy test and sonic resonance test. This dataset is intended to be extended by the inclusion of data obtained from further test methods. Therefore, the entire dataset (concept DOI) comprises several parts (versions), each of which is addressed by a unique version DOI. The data were generated in the frame of the digitization project Innovationplatform MaterialDigital (PMD) which, amongst other activities, aims to store data in a semantically and machine understandable way. Therefore, data structuring and data formats are focused in addition to aspects in the field of material science and engineering (MSE). Hence, this data is supposed to provide reference data as basis for experimental data inclusion, conversion and structuring (data management and processing) that leads to semantical expressivity as well as for MSE experts being generally interested in the material properties and knowledge. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.5281/zenodo.6778336 https://creativecommons.org/licenses/by/4.0/deed.de 2022-06-29 OPUS4-55158 Forschungsdatensatz Skrotzki, Birgit Brinell-Hardness (HBW 2.5/62.5) of Al-alloy EN AW-2618A after different aging times and temperatures The dataset contains data from Brinell hardness measurements of Al-alloy EN AW-2618A after aging for different times and temperatures. Aging was either load free or with applied tensile load (creep). Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.5281/zenodo.6787084 https://creativecommons.org/licenses/by/4.0/deed.de 2022-07-04 OPUS4-55168 Forschungsdatensatz George, Janine DFT-based Phonon-computations for "Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity" These are the harmonic phonon and Grüneisen parameter computations for the publication "Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity" (https://doi.org/10.1002/aenm.202200717). VASP and Phonopy outputs are included in this data set. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2021 10.5281/zenodo.5116360 https://creativecommons.org/licenses/by/4.0/deed.de 2022-07-04 OPUS4-55174 Forschungsdatensatz George, Janine; Petretto, G.; Naik, Aakash Ashok; Esters, M.; Jackson, A. J.; Nelson, R.; Dronskowski, R.; Rignanese, G.-M.; Hautier, G. Automated bonding analysis with crystal orbital Hamilton populations (program code LobsterPy) This is the code for the program LobsterPy that can be used to automatically analyze and plot outputs of the program Lobster. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.5281/zenodo.6320073 https://creativecommons.org/licenses/by/4.0/deed.de 2022-07-08 OPUS4-55175 Forschungsdatensatz George, Janine Raw data for "Automated bonding analysis with crystal orbital Hamilton populations" Raw data corresponding to the following paper: 10.1002/cplu.202200123. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.5281/zenodo.6373368 https://creativecommons.org/licenses/by/4.0/deed.de 2022-07-05 OPUS4-55177 Forschungsdatensatz George, Janine; Naik, Aakash Ashok; Jackson, A. J.; Baird, S. Scripts to reproduce "Automated bonding analysis with crystal orbital Hamilton populations" This repo allows to recreate our publication: https://doi.org/10.1002/cplu.202200123 In contrast to 0.2.2, we fixed an issue with absolute path. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.5281/zenodo.6421927 https://creativecommons.org/licenses/by/4.0/deed.de 2022-07-05 OPUS4-55067 Forschungsdatensatz Skrotzki, Birgit Radii of S-phase Al2CuMg in Al-alloy EN AW 2618A after different aging times at 190°C The dataset contains data from quantitative microstructural analysis of transmission electron microscopy (TEM) studies of the S-phase (Al2CuMg) radii in Al-alloy EN AW 2618A. The investigated material and the applied methods were described in detail in two publications. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.5281/zenodo.6659460 https://creativecommons.org/publicdomain/zero/1.0/deed.de 2022-06-21 OPUS4-54901 Forschungsdatensatz Breitenbach, Romy; Gerrits, Ruben; Dementyeva, Polina; Knabe, Nicole; Schumacher, Julia; Feldmann, Ines; Radnik, Jörg; Ryo, M.; Gorbushina, Anna Data for "The role of extracellular polymeric substances of fungal biofilms in mineral attachment and weathering" Data for the publication "The role of extracellular polymeric substances of fungal biofilms in mineral attachment and weathering" (https://doi.org/10.1038/s41529-022-00253-1). It includes: - The Summary of the EPS concentration, EPS sugar components and EPS linkages. - The Summary of the XPS analysis of freeze-dried biofilm samples of all strains. - The Summary of the pH, Mg, SI and Fe concentration, biomass and olivine dissolution rate for each time point of all dissolution experiments. Berlin Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.26272/opus4-54901 https://creativecommons.org/publicdomain/zero/1.0/deed.de 2022-09-14 OPUS4-56192 Forschungsdatensatz Lisec, Jan ABID In order to automate the spectral comparison for larger libraries of antibodies, we developed the online software ABID 2.0. This open-source software determines the number of matching peptides in the fingerprint spectra. We propose that publications and other documents critically relying on monoclonal antibodies with unknown amino acid sequences should include at least one antibody fingerprint. By fingerprinting an antibody in question, its identity can be confirmed by comparison with a library spectrum at any time and context. San Francisco, CA, USA GitHub Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 https://opensource.org/licenses/GPL-3.0 2022-11-17 OPUS4-55979 Forschungsdatensatz Pauw, Brian Richard; Smales, Glen Jacob X-ray scattering Datasets of gold and silver nanoparticle composites, relating to the publication "Gold and silver dichroic nanocomposite in the quest for 3D printing the Lycurgus cup" Wide-range X-ray scattering datasets and analyses for all samples described in the 2020 publication "Gold and silver dichroic nanocomposite in the quest for 3D printing the Lycurgus cup". These datasets are composed by combining multiple small-angle x-ray scattering and wide-angle x-ray scattering curves into a single dataset. They have been analyzed using McSAS to extract polydispersities and volume fractions. They have been collected using the MOUSE project (instrument and methodology). Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.5281/zenodo.7193859 https://creativecommons.org/licenses/by/4.0/deed.de 2022-10-19 OPUS4-56442 Forschungsdatensatz Lisec, Jan CorMID - Correct Mass Isotopologue Distribution Vectors The investigation of metabolic fluxes and metabolite distributions within cells by means of tracer molecules is a valuable tool to unravel the complexity of biological systems. Technological advances in mass spectrometry (MS) technology such as atmospheric pressure chemical ionization (APCI) coupled with high resolution (HR), not only allows for highly sensitive analyses but also broadens the usefulness of tracer-based experiments, as interesting signals can be annotated de novo when not yet present in a compound library. However, several effects in the APCI ion source, i.e., fragmentation and rearrangement, lead to superimposed mass isotopologue distributions (MID) within the mass spectra, which need to be corrected during data evaluation as they will impair enrichment calculation otherwise. Here, we present and evaluate a novel software tool to automatically perform such corrections. We discuss the different effects, explain the implemented algorithm, and show its application on several experimental datasets. This adjustable tool is available as an R package from CRAN. San Francisco, CA, USA GitHub Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 https://creativecommons.org/licenses/by/4.0/deed.de 2022-12-01 OPUS4-56307 Forschungsdatensatz Lisec, Jan IsoCor Despite numerous advantages offered by hyphenation of chromatography and electrokinetic separation methods with multicollector (MC) ICP-MS for isotope analysis, the main limitation of such systems is the decrease in precision and increase in uncertainty due to generation of short transient signals. To minimize this limitation, most authors compare several isotope ratio calculation methods and establish a multi-step data processing routine based on the precision and accuracy of the methods. However, to the best of our knowledge, there is no universal data processing tool available that incorporates all important steps of the treatment of the transient signals. Thus, we introduce a data processing application (App) IsoCor that facilitates automatic calculation of isotope ratios from transient signals and eases selection of the most suitable method. The IsoCor App performs baseline subtraction, peak detection, mass bias correction, isotope ratio calculation and delta calculation. The feasibility and reliability of the App was proven by reproducing the results from isotope analysis of three elements (neodymium, mercury and sulfur) measured on-line via hyphenated systems. The IsoCor App provides trackability of the results to ensure quality control of the analysis. San Francisco, CA, USA GitHub Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 https://creativecommons.org/licenses/by/4.0/deed.de 2022-11-22 OPUS4-56340 Forschungsdatensatz Pauw, Brian Richard dataMerge V0.1 - A statistics-aware binning and merging backend A tool for merging and/or rebinning single or multiple datasets to achieve a lower point density with best possible statistics. highly scriptable, CLI, no GUI Version 0.1: works but could do with a cleanup. Weighting by uncertainty currently always on, but should be optional for use as an azimuthal or radial averager Cambridge, MA, USA Digital Science Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.6084/m9.figshare.21591360 https://opensource.org/licenses/GPL-3.0 2022-11-22 OPUS4-54504 Forschungsdatensatz Kudela, P.; Radzienski, M.; Moix-Bonet, M.; Willberg, C.; Lugovtsova, Yevgeniya; Bulling, Jannis; Tschöke, K.; Moll, J. Dataset on full ultrasonic guided wavefield measurements of a CFRP plate with fully bonded and partially debonded omega stringer The fourth dataset dedicated to the Open Guided Waves platform presented in this work aims at a carbon fiber composite plate with an additional omega stringer at constant temperature conditions. The dataset provides full ultrasonic guided wavefields. A chirp signal in the frequency range 20-500 kHz and Hann windowed tone-burst signal with 5 cycles and carrier frequencies of 16.5 kHz, 50 kHz, 100 kHz, 200 kHz and 300kHz are used to excite the wave. The piezoceramic actuator used for this purpose is attached to the center of the stringer side surface of the core plate. Three scenarios are provided with this setup: (1) wavefield measurements without damage, (2) wavefield measurements with a local stringer debond and (3) wavefield measurements with a large stringer debond. The defects were caused by impacts performed from the backside of the plate. As result, the stringer feet debonds locally which was verified with conventional ultrasound measurements. The dataset can be used for benchmarking purposes of various signal processing methods for damage imaging. The detailed description of the dataset is published in Data in Brief Journal. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2021 10.5281/zenodo.5105861 https://creativecommons.org/licenses/by/4.0/deed.de 2022-03-23 OPUS4-54481 Forschungsdatensatz Liehr, Sascha ANNforPAT - Artificial Neural Networks for Process Analytical Technology This code accompanies the paper "Artificial neural networks for quantitative online NMR spectroscopy" published in Analytical and Bioanalytical Chemistry (2020). San Francisco GitHub 2020 https://creativecommons.org/licenses/by/4.0/deed.de 2022-03-16 OPUS4-53886 Forschungsdatensatz Aßmann, Norman; Bühling, Benjamin Impact-echo dataset "Radarplatte" This dataset contains raw data resulting from Impact-Echo measurements at the reference conrete block "Radarplatte", located at BAM (German Federal Institute for Materials Research and Testing). This specimen has been described in detail by Niederleithinger et al. (2021), who applied muon tomography, ultrasonic echo measurements, radar and X-ray laminography to visualize its internal structure. The Impact-Echo method is based on the excitation of the zero-group-velocity frequency of the first symmetric Lamb mode of a plate-like structure, in order to assess its thickness. Numerous publication elaborate on Impact-Echo theory, examples are (Gibson and Popovics 2005, Schubert and Köhler 2008 , Abraham and Popovics 2010). The measurements have been conducted using a setup that contains only commercially available components. The setup consists of an Olson CTG-2 concrete thickness gauge (Olsen Instruments, USA) for actuation and sensing and an 8-bit NI USB-5132 digital storage oscilloscope (National Instruments, USA) combined with the Echolyst software (Schweizerischer Verein für technische Inspektionen (SVTI), Switzerland) for data acquisition. Measurements were conducted using a grid of 23x23 points with a spacing of 50 mm. At each point 8192 samples were recorded at a sampling rate of 1 MS/s. The dataset contains the (X,Y) location in mm of the individual measurement points as well as the raw measurement data at those points. The data is provided in the formats *.mir/*.mhdr (Echolyst), *.npy (Python) and *.mat (Matlab) and *.csv to ease the import in various post-processing tools. Cambridge, MA, USA Harvard College Bundesanstalt für Materialforschung und -prüfung (BAM) 2021 Harvard Dataverse Repository 10.7910/DVN/UNOH2U https://creativecommons.org/publicdomain/zero/1.0/deed.de 2021-12-03 OPUS4-53765 Forschungsdatensatz Stawski, Tomasz; Smales, Glen Jacob; Scoppola, E.; Jha, D.; Morales, L. F. G.; Moya, A.; Wirth, R.; Pauw, Brian Richard; Emmerling, Franziska; Van Driessche, A. E. S. Supplementary data set for "Seeds of imperfection rule the mesocrystalline disorder in natural anhydrite single crystals" In recent years, we have come to appreciate the astounding intricacy of the formation process of minerals from ions in aqueous solutions. In this context, a number of studies have revealed that nucleation in the calcium sulfate system is non-classical, involving the aggregation and reorganization of nanosized prenucleation particles. In a recent work we have shown that this particle-mediated nucleation pathway is actually imprinted in the resultant single micron-sized CaSO4 crystals. This property of CaSO4 minerals provides us with an unique opportunity to search for evidence of non-classical nucleation pathways in geological environments. In particular, we focused on the quintessential single crystals of anhydrite extracted from the Naica mine in Mexico. We elucidated the growth history from this mineral sample by mapping growth defects at different length scales. Based on these data we argue that the nano-scale misalignment of the structural sub-units observed in the initial calcium sulfate crystal seed propagate through different length-scales both in morphological, as well as strictly crystallographic aspects, eventually causing the formation of large mesostructured single crystals of anhydrite. Hence, the nanoparticle mediated nucleation mechanism introduces a 'seed of imperfection', which leads to a macroscopic single crystal, in which its fragments do not fit together at different length-scales in a self-similar manner. Consequently, anisotropic voids of various sizes are formed with very well-defined walls/edges. But, at the same time the material retains its essential single crystal nature. These findings shed new light on the longstanding concept of crystal structure. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2021 10.5281/zenodo.4943234 https://creativecommons.org/licenses/by/4.0/deed.de 2021-11-22 OPUS4-52547 Forschungsdatensatz Pauw, Brian Richard Set of technical drawings, associated with manuscript entitled: "Extending Synchrotron SAXS instrument ranges through addition of a portable, inexpensive USAXS module with vertical rotation axes" This is a set of drawings accompanying the submitted paper entitled "Extending Synchrotron SAXS instrument ranges through addition of a portable, inexpensive USAXS module with vertical rotation axes". The parts described herein will combine with commercial off-the-shelf components to build a high precision pair of rotation stages for accurate measurement of scattering angles with a sub-microradian precision. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2021 10.5281/zenodo.4604703 https://creativecommons.org/licenses/by/4.0/deed.de 2021-05-03 OPUS4-52970 Forschungsdatensatz Skrotzki, Birgit; Schriever, Sina BAM reference data - Results of ASTM E139-11 creep tests on a reference material of Nimonic 75 nickel-base alloy Results of creep tests on a certified reference material at T = 600°C and a tensile creep load of 160 MPa are provided. The evaluated results include the times to reach 2% and 4% creep strain, respectively, and the creep rate after 400 h. The data were audited and are BAM reference data. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2021 10.5281/zenodo.5106606 https://creativecommons.org/licenses/by/4.0/deed.de 2021-08-03 OPUS4-52880 Forschungsdatensatz Radnik, Jörg BAM reference data - XPS raw data of Al-coated titania nanoparticles (JRCNM62001a and JRCNM62002a) XPS raw data of Al-coated titania nanoparticles (JRCNM62001 and JRCNM62002a) provided by the JRC repository are provided. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2021 10.5281/zenodo.4986068 https://creativecommons.org/licenses/by/4.0/deed.de 2021-07-02 OPUS4-52246 Forschungsdatensatz Rühle, Bastian; Krumrey, Julian Frederic; Hodoroaba, Vasile-Dan Dataset accompanying the publication "Workflow towards automated segmentation of agglomerated, non-spherical particles from electron microscopy images using artificial neural networks" This dataset accompanies the following publication, first published in Scientific Reports (www.nature.com/articles/s41598-021-84287-6): B. Ruehle, J. Krumrey, V.-D. Hodoroaba, Scientific Reports, Workflow towards Automated Segmentation of Agglomerated, Non-Spherical Particles from Electron Microscopy Images using Artificial Neural Networks, DOI: 10.1038/s41598-021-84287-6 It contains electron microscopy micrographs of TiO2 particles, the corresponding segmentation masks, and their classifications into different categories depending on their visibility/occlusion. Please refer to the publication and its supporting information for more details on the acquisition and contents of the dataset, as well as the GitHub repository at https://github.com/BAMresearch/automatic-sem-image-segmentation Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2021 10.5281/zenodo.4563942 http://creativecommons.org/licenses/by-nc-nd/3.0/de/deed.de 2021-04-05 OPUS4-52833 Forschungsdatensatz Hodoroaba, Vasile-Dan BAM reference data - EDS raw data of Al-coated titania nanoparticles (JRCNM62001a and JRCNM62002a) EDS spectra of Al-coated titania nanoparticles (JRCNM62001 and JRCNM62002a) provided by the JRC repository are provided. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2021 10.5281/zenodo.4986420 https://creativecommons.org/licenses/by/4.0/deed.de 2021-07-02 OPUS4-52836 Forschungsdatensatz Bennet, Francesca; Hodoroaba, Vasile-Dan BAM reference data - SEM raw data for the particles size distribution of Al-coated titania nanoparticles (JRCNM62001a and JRCNM62002a) SEM raw images of Al-coated titania nanoparticles (JRCNM62001 and JRCNM62002a) provided by the JRC repository are provided together with the particle size distribution of the minimum Feret Diameter extracted from the given images. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2021 10.5281/zenodo.5007367 https://creativecommons.org/licenses/by/4.0/deed.de 2021-07-02 OPUS4-55558 Forschungsdatensatz Schumacher, David; Hohendorf, Stefan How does a Moka Pot work? 2D X-Ray video gives insights! This sequence of X-Ray images shows how one of the most common Italian moka pots actually work! The sequence starts with a completely prepared moka pot (water in the bottom part, coffee in the middle and hot plate on). During the process the water starts to boil and the steam pressure pushes the hot water through the coffee into the bassin at the top of the pot. This video sequence and additional explanations can also be found on Wikipedia. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.5281/zenodo.7003489 https://creativecommons.org/licenses/by/4.0/deed.de 2022-08-26 OPUS4-55556 Forschungsdatensatz Schumacher, David; Waske, Anja XCT data of metallic feedstock powder with pore size analysis X-Ray computed tomography (XCT) scan of 11 individual metallic powder particles, made of (Mn,Fe)2(P,Si) alloy. The data set consists of 4 single XCT scans which have been stitched together [3] after reconstruction. The powder material is an (Mn,Fe)2(P,Si) alloy with an average density of 6.4 g/cm³. The particle size range is about 100 - 150 µm with equivalent pore diameters up to 75 µm. The powder and the metallic alloy are described in detail in [1, 2]. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.5281/zenodo.5796487 https://creativecommons.org/licenses/by/4.0/deed.de 2022-08-26 OPUS4-55995 Forschungsdatensatz Sonntag, Nadja; Jürgens, M.; Uhlemann, Patrick; Skrotzki, Birgit; Olbricht, Jürgen Datasets for Service-Like Creep-Fatigue Experiments on Grade P92 Steel The dataset contains experimental mechanical data from complex service-like creep-fatigue experiments performed isothermally at 620 °C and a low strain amplitude of 0.2 % on tempered martensite-ferritic grade P92 steel. The data sets in text file format provide cyclic deformation (min. and max. stresses) and the total (hysteresis) data of all recorded fatigue cycles for three different creep-fatigue experiments: 1) a standard relaxation fatigue (RF) test with symmetrical dwell times of three minutes introduced at minimum and maximum strain, 2) a fully strain-controlled service-like relaxation (SLR) test combining these three-minute peak strain dwells with a 30-minute dwell in between at zero strain, and 3) a partly stress-controlled service-like creep (SLC) test combining the three-minute peak strain dwells with 30-minute dwells at constant stress. Further information on data and data acquisition, analysis, and experimental details are given in "Experimental Data from Service-Like Creep-Fatigue Experiments on Grade P92 Steel", submitted to Data in Brief. Additional analyses of these datasets, as well as experimental findings and discussions are presented in "Creep-Fatigue of P92 in Service-Like Tests with Combined Stress- and Strain-Controlled Dwell Times", submitted to International Journal of Fatigue. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.5281/zenodo.7198218 https://creativecommons.org/licenses/by/4.0/deed.de 2022-10-19 OPUS4-55417 Forschungsdatensatz George, Janine; Naik, Aakash Ashok DFT raw data for "Investigations on electron beam irradiated rare-earth doped SrF2 for application as low fading dosimeter material: Evidence for and DFT simulation of a radiation-induced phase" DFT raw data for the publication https://doi.org/10.1039/D2TC01773C It includes all predicted structures, the structure optimizations and the phonon computations in VASP format. Phonon computations were performed with the finite displacement method. Geneva Zenodo Bundesanstalt für Materialforschung und prüfung (BAM) 2022 10.5281/zenodo.5942729 https://creativecommons.org/licenses/by/4.0/deed.de 2022-08-02 OPUS4-55751 Forschungsdatensatz Hahn, Marc Benjamin BioSAXS models for TOPAS/Geant4 Models for TOPAS/Geant4 to estimate the microscopic dose received by biomolecules during bioSAXS experiments. The C++ classes in this repository extend the functionality of the TOPAS (http://www.topasmc.org/) Monte-Carlo program, which is itself a wrapper of the Geant4 MCS Toolkit (http://geant4.org). Berlin Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.26272/opus4-55751 https://creativecommons.org/publicdomain/zero/1.0/deed.de 2022-09-28 OPUS4-56868 Forschungsdatensatz Smales, Glen Jacob; Sprachmann, J. Datasets of Antiaromatic COFs associated with the publication "Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes" X-ray scattering and sorption data associated with the publication "Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes". X-ray scattering data is provided for COF and POP materials, including data from stability tests, as three-column ascii files with columns q (nm-1), I (m-1) and uncertainty on I, as well as being provided in 2θ. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2023 10.5281/zenodo.7509377 https://creativecommons.org/licenses/by/4.0/deed.de 2023-01-24 OPUS4-56803 Forschungsdatensatz Pauw, Brian Richard; Smales, Glen Jacob; Rosalie, Julian Small-angle Scattering Data Analysis Round Robin: anonymized results, figures and Jupyter notebook The intent of this round robin was to find out how comparable results from different researchers are, who analyse exactly the same processed, corrected dataset. This zip file contains the anonymized results and the jupyter notebook used to do the data processing, analysis and visualisation. Additionally, TEM images of the samples are included Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2023 10.5281/zenodo.7509710 https://creativecommons.org/licenses/by/4.0/deed.de 2023-01-10 OPUS4-56811 Forschungsdatensatz Smales, Glen Jacob; Hahn, Marc Benjamin; Hallier, Dorothea C.; Seitz, H. X-ray scattering datasets and simulations associated with the publication "Bio-SAXS of single-stranded DNA-binding proteins: Radiation protection by the compatible solute ectoine" This dataset contains the processed and analysed small-angle X-ray scattering data associated with all samples from the publications "Bio-SAXS of Single-Stranded DNA-Binding Proteins: Radiation Protection by the Compatible Solute Ectoine" (https://doi.org/10.1039/D2CP05053F). Files associated with McSAS3 analyses are included, alongside the relevant SAXS data, with datasets labelled in accordance to the protein (G5P), its concentration (1, 2 or 4 mg/mL), and if Ectoine is present (Ect) or absent (Pure). PEPSIsaxs simulations of the GVP monomer (PDB structure: 1GV5 ) and dimer are also included. TOPAS-bioSAXS-dosimetry extension for TOPAS-nBio based particle scattering simulations can be obtained from https://github.com/MarcBHahn/TOPAS-bioSAXS-dosimetry which is further described in https://doi.org/10.26272/opus4-55751. This work was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under grant number 442240902 (HA 8528/2-1 and SE 2999/2-1). We acknowledge Diamond Light Source for time on Beamline B21 under Proposal SM29806. This work has been supported by iNEXT-Discovery, grant number 871037, funded by the Horizon 2020 program of the European Commission. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2023 10.5281/zenodo.7515394 https://creativecommons.org/licenses/by/4.0/deed.de 2023-01-10 OPUS4-56815 Forschungsdatensatz Pauw, Brian Richard The SPONGE v.1.0.0: Modeling scattering of shapes by STL input, with absolute intensities and size distribution. Simulates X-ray and Neutron scattering patterns from arbitrary shapes defined by STL files. Features: - Uses multithreading to compute a number of independent solutions, then uses the variance of the results to estimate an uncertainty on the output. - Can be launched from the command line using an excel sheet to define settings, or from a jupyter notebook. - Outputs scattering patterns in absolute units if the contrast is set. - A Gaussian size distribution is available, where the relative scaling of objects for each repetion can be varied. Recommended to be used with limited width (max. 10%) to avoid artefacts. - Writes results with settings to an archival HDF5 file. Application examples: This software has been used in several studies to date. For example, it has been used here to simulate a model scattering pattern for a cuboid shape, which was then fed forward into the McSAS3 analysis program for analyzing scattering patterns of polydisperse cuboids. A second use is here, where it was used for the modeling of flattened helices. In this paper, scattering pattern features could be matched with particular morphological changes in the structure. Lastly, this paper has an example where it was used to validate the analytical analysis model, and explore the realistic limits of application of the analytical model. Cambridge, MA, USA Digital Science Bundesanstalt für Materialforschung und -prüfung (BAM) 2023 10.6084/m9.figshare.21857130.v1 https://creativecommons.org/licenses/by/4.0/deed.de 2023-01-11 OPUS4-56776 Forschungsdatensatz Smales, Glen Jacob; Pauw, Brian Richard Technical Drawings for The MOUSE Modular Sample Holder: Capillary Flow-through Cell OpenSCAD, STL and technical drawings for the capillary flow-through cell designed primarily for use with The MOUSE instruments. This flow-through cell can be used in conjunction with: - Modular sample holder (10.5281/zenodo.7499416) - Solid sample rack/plate (10.5281/zenodo.7499424) - Laser-cut sample holder (10.5281/zenodo.7499437) Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2023 10.5281/zenodo.7499421 https://creativecommons.org/licenses/by/4.0/deed.de 2023-01-03 OPUS4-56777 Forschungsdatensatz Pauw, Brian Richard; Röder, Bettina; Smales, Glen Jacob High temperature in-vacuum flow-through sample holder (sandwich design version 1.1) Technical drawings and documents for building a compact, heated, vacuum compatible flow-through sample holder. This holder is in use at the BAM MOUSE instrument as well as at the I22 beamline at the Diamond Light Source (see references for instrument details). This holder has several features: - The holder can be used in vacuum environments as well as in atmosphere - It has two G 1/4" UNF fittings to attach HPLC tubing for (optionally) flowing a medium through the sample cell - There are two additional (unflowed) sample positions for backgrounds and calibrants, held at the same temperature - The low-mass design coupled with a 250W heating element can achieve heating rates of 1 degree C per second, when coupled (for example) with an Omron E5CC PID controller. - The sample holder insert can be made from various materials depending on the application. Sealing the sample from the vacuum can be achieved using kapton, teflon or Magic tape, depending on the temperature requirements. The inlet and outlet holes will need to be punctured with a needle to enable flow. - Large exit cones ensure a clear exit angle of at least 45 degrees two theta. - It has been tested with temperatures up to 400 degrees C. - Compression area has been raised and polished to ensure a good vacuum seal. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2023 10.5281/zenodo.7501030 https://creativecommons.org/licenses/by/4.0/deed.de 2023-01-03 OPUS4-56778 Forschungsdatensatz Smales, Glen Jacob; Pauw, Brian Richard Technical Drawings for The MOUSE Modular Sample Holder: Solid Sample Rack/Plate OpenSCAD, STL and technical drawings for the solid sample rack designed primarily for use with The MOUSE instruments. This solid sample rack can be used in conjunction with: - Laser-cut sample holder (10.5281/zenodo.7499437) - Modular sample holder (10.5281/zenodo.7499416) - Capillary flow-cell for liquid samples (10.5281/zenodo.7499421) Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2023 10.5281/zenodo.7499424 https://creativecommons.org/licenses/by/4.0/deed.de 2023-01-03 OPUS4-56779 Forschungsdatensatz Smales, Glen Jacob; Pauw, Brian Richard Technical Drawings for The MOUSE Modular Sample Holder: Laser-cut Sample Holder PDF file for the laser-cut sample holder designed primarily for use with The MOUSE instruments. This sample holder can be used in conjunction with: - Solid sample rack/plate (10.5281/zenodo.7499424) - Modular sample holder (10.5281/zenodo.7499416) - Capillary flow-cell for liquid samples (10.5281/zenodo.7499421) Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2023 10.5281/zenodo.7499437 https://creativecommons.org/licenses/by/4.0/deed.de 2023-01-03 OPUS4-56637 Forschungsdatensatz Völker, Christoph; Moreno Torres, Benjami SLAMD-FIB-Case-Study With 8% of man-made CO2 emissions, cement production is an important driver of the climate crisis. By using alkali-activated binders part of the energy-intensive clinker production process can be dispensed with. However, because numerous chemicals are involved in the manufacturing process here, the complexity of the materials increases by orders of magnitude. Finding a properly balanced cement formulation is like looking for a needle in a haystack. We have shown for the first time that artificial intelligence (AI)-based optimization of cement formulations can significantly accelerate research. The „Sequential Learning App for Materials Discovery" (SLAMD) aims to accelerate practice transfer. With SLAMD, materials scientists have low-threshold access to AI through interactive and intuitive user interfaces. The value added by AI can be determined directly. For example, the CO2 emissions saved per ton of cement can be determined for each development cycle: the more efficient the AI optimization, the greater the savings. Our material database already includes more than 120,000 data points of alternative cements and is constantly being expanded with new parameters. We are currently driving the enrichment of the data with a life cycle analysis of the building materials. Based on a case study we show how intuitive access to AI can drive the adoption of techniques that make a real contribution to the development of resource-efficient and sustainable building materials of the future and make it easy to identify when classical experiments are more efficient. San Francisco, CA, USA GitHub Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 https://creativecommons.org/licenses/by/4.0/deed.de 2022-12-21 OPUS4-56640 Forschungsdatensatz Völker, Christoph WEBSLAMD The objective of SLAMD is to accelerate materials research in the wet lab through AI. Currently, the focus is on sustainable concrete and binder formulations, but it can be extended to other material classes in the future. 1. Summary Leverage the Digital Lab and AI optimization to discover exciting new materials Represent resources and processes and their socio-economic impact. Calculate complex compositions and enrich them with detailed material knowledge. Integrate laboratory data and apply it to novel formulations. Tailor materials to the purpose to achieve the best solution. Workflow Digital Lab Specify resources: From base materials to manufacturing processes - "Base" enables a detailed and consistent description of existing resources Combine resources: The combination of base materials and processes offers an almost infinite optimization potential. "Blend" makes it easier to design complex configurations. Digital Formulations: With "Formulations" you can effortlessly convert your resources into the entire spectrum of possible concrete formulations. This automatically generates a detailed set of data for AI optimization. AI-Optimization Materials Discovery: Integrate data from the "Digital Lab" or upload your own material data. Enrich the data with lab results and adopt the knowledge to new recipes via artificial intelligence. Leverage socio-economic metrics to identify recipes tailored to your requirements. San Francisco, CA, USA GitHub Bundesanstalt für Materialforschung und -prüfung (BAM) 2022 10.26272/opus4-56640 https://opensource.org/licenses/mit-license.php 2022-12-21 OPUS4-57165 Forschungsdatensatz Fritzsche, S.; Weimann, Christiane; Pauw, Brian Richard; Sturm, Heinz 2PP-TestArtifact This repository contains a test artifact (TA), also called test structure, designed for two-photon polymerization (also known as Direct Laser Writing (DLW) or Two/Multi-photon lithography (2PA/MPA)). Test artifacts can be used to compare structures, to check options used by the slicer, check the state of the 2PP machine itself or to get a construction guidelines for a certain combination of power, velocity and settings. The associated paper can be found here: https://dx.doi.org/10.1088/1361-6501/acc47a General ideas behind the test artifact: 1. optimized for 2PP-DLW 2. should be fast and easy to analyse with optical microscopy or 3. scanning electron microscopy without tilt. 3. short time to fabricate 4. include a reasonable amount of different features 5. bulk and small structures on the substrate Cambridge, MA, USA Digital Science Bundesanstalt für Materialforschung und -prüfung (BAM) 2023 10.6084/m9.figshare.22285204.v2 https://creativecommons.org/licenses/by/4.0/deed.de 2023-03-17 OPUS4-48063 Forschungsdatensatz Kern, Simon; Wander, Lukas; Meyer, Klas; Guhl, Svetlana; Gottu Mukkula, A. R.; Holtkamp, M.; Salge, M.; Fleischer, C.; Weber, N.; Engell, S.; Paul, Andrea; King, R.; Maiwald, Michael Raw data of pilot plant runs for CONSENS project (Case study 1) In case study one of the CONSENS project, two aromatic substances were coupled by a lithiation reaction, which is a prominent example in pharmaceutical industry. The two aromatic reactants (Aniline and o-FNB) were mixed with Lithium-base (LiHMDS) in a continuous modular plant to produce the desired product (Li-NDPA) and a salt (LiF). The salt precipitates which leads to the formation of particles. The feed streams were subject to variation to drive the plant to its optimum. The uploaded data comprises the results from four days during continuous plant operation time. Each day is denoted from day 1-4 and represents the dates 2017-09-26, 2017-09-28, 2017-10-10, 2017-10-17. In the following the contents of the files are explained. Geneva Zenodo 2018 10.5281/zenodo.1438233 https://creativecommons.org/licenses/by/4.0/deed.de 2019-05-29 OPUS4-51150 Forschungsdatensatz Hahn, Marc Benjamin TOPAS cell model with nanoparticles These files contain cell models for TOPAS/Geant4 and the inclusion of nano particles in particle scattering simulations. A simple spherical cell with nanoparticles can be generated in a fast manner. The user has the option to include the following organelles: nucleus, mitochondria, cell membrane. Additionally nanoparticles can be included in the cytosol and at the surface of the nucleus and/or the mitochondria. The C++ classes in this repository extend the functionality of the TOPAS (http://www.topasmc.org/) Monte-Carlo program, which is itself a wrapper of the Geant4 MCS Toolkit (http://geant4.org). The sourcecode together with examples and scorers are provided. "If you use this extension please cite the following literature: Hahn, M.B., Zutta Villate, J.M. "Combined cell and nanoparticle models for TOPAS to study radiation dose enhancement in cell organelles." Sci Rep 11, 6721 (2021). https://doi.org/10.1038/s41598-021-85964-2 " Berlin Bundesanstalt für Materialforschung und -prüfung (BAM) 2020 10.26272/opus4-51150 https://creativecommons.org/publicdomain/zero/1.0/deed.de 2020-10-20 OPUS4-51169 Forschungsdatensatz Hahn, Marc Benjamin Temperature effects in the Object Oriented Micromagnetic Framework (OOMMF) - OOMMF input parameter files for Tc determination To simulate the movement of the macroscopic magnetic moment in ferromagnetic systems under the influence of elevated temperatures, the stochastic version of the Landau-Lifshitz (LL) or the Landau-Lifshitz-Gilbert equation with a spin density of one per unit cell has to be used. To apply the stochastic LL to micromagnetic simulations, where the spin density per unit cell is generally higher, a conversion has to be performed. OOMMF sample files MIF) are provided which can be used to determine the Curie temperature for the classical bulk magnets, iron, nickel and cobalt. Berlin Bundesanstalt für Materialforschung und -prüfung (BAM) 2020 10.26272/opus4-51169 https://creativecommons.org/publicdomain/zero/1.0/deed.de 2020-10-20 OPUS4-50456 Forschungsdatensatz Kern, Simon; Liehr, Sascha; Wander, Lukas; Bornemann-Pfeiffer, Martin; Müller, S.; Maiwald, Michael; Kowarik, Stefan Training data of quantitative online NMR spectroscopy for artificial neural networks Data set of low-field NMR spectra of continuous synthesis of nitro-4'-methyldiphenylamine (MNDPA). 1H spectra (43 MHz) were recorded as single scans. Two different approaches for the generation of artificial neural networks training data for the prediction of reactant concentrations were used: (i) Training data based on combinations of measured pure component spectra and (ii) Training data based on a spectral model. Synthetic low-field NMR spectra First 4 columns in MAT-files represent component areas of each reactant within the synthetic mixture spectrum. Xi ("pure component spectra dataset") Xii ("spectral model dataset") Experimental low-field NMR spectra from MNDPA-Synthesis This data set represents low-field NMR-spectra recorded during continuous synthesis of nitro-4'-methyldiphenylamine (MNDPA). Reference values from high-field NMR results are included. Geneva Zenodo 2020 10.5281/zenodo.3677139 https://creativecommons.org/licenses/by/4.0/deed.de 2020-02-26 OPUS4-48770 Forschungsdatensatz Gerrits, Ruben Data of "An experimental study of fungal olivine weathering" This file contains all the data used for the figures shown in the Dissertation of Ruben Gerrits with the title "An experimental study of fungal olivine weathering". In this study, the weathering-affecting, rock-inhabiting fungus, Knufia petricola A95 and the Fe-bearing olivine (Fe0.2Mg1.8SiO4) were selected to investigate fungi-induced effects on mineral dissolution. The availability of a melanin-deficient mutant (ΔKppks) of K. petricola A95, that produced more extracellular polymeric substances (EPS) than the wild type (WT), enabled comparative studies of the role of melanin and EPS in weathering processes. Berlin Bundesanstalt für Materialforschung und -prüfung (BAM) Freie Universität Berlin 2019 10.26272/opus4-48770 https://creativecommons.org/publicdomain/zero/1.0/deed.de 2020-05-18 OPUS4-51924 Forschungsdatensatz Schoonjans, Tom; Brunetti, A.; Golosio, B.; Sanchez del Rio, M.; Solé, V. A.; Ferrero, C.; Vincze, L. xraylib 3.1.0 Quantitative estimate of elemental composition by spectroscopic and imaging techniques using X-ray fluorescence requires the availability of accurate data of X-ray interaction with matter. Although a wide number of computer codes and data sets are reported in literature, none of them is presented in the form of freely available library functions which can be easily included in software applications for X-ray fluorescence. This work presents a compilation of data sets from different published works and an xraylib interface in the form of callable functions. Although the target applications are on X-ray fluorescence, cross sections of interactions like photoionization, coherent scattering and Compton scattering, as well as form factors and anomalous scattering functions, are also available. xraylib provides access to some of the most respected databases of physical data in the field of x-rays. The core of xraylib is a library, written in ANSI C, containing over 40 functions to be used to retrieve data from these databases. This C library can be directly linked with any program written in C, C++ or Objective-C. Furthermore, the xraylib package contains bindings to several popular programming languages: Fortran 2003, Perl, Python, Java, IDL, Lua, Ruby, PHP and .NET, as well as a command-line utility which can be used as a pocket-calculator. Although not officially supported, xraylib has been reported to be useable from within Matlab and LabView. The source code is known to compile and run on the following platforms: Linux, Mac OS X, Solaris, FreeBSD and Windows. Development occurs on Github: http://github.com/tschoonj/xraylib Downloads are hosted by the X-ray Micro-spectroscopy and Imaging research group of Ghent University: http://lvserver.ugent.be/xraylib Version 3.1.0 release notes: - Database of commonly used radionuclides for X-ray sources added (new API: GetRadioNuclideDataByName, GetRadioNuclideDataByIndex, GetRadioNuclideDataList and FreeRadioNuclideData) - numpy Python bindings added, generated with Cython. Performance basically the same as the core C library. (suggested by Matt Newville) - docstring support added to Python bindings (suggested by Matt Newville) - Windows SDKs now have support for Python 3.4. - Windows 64-bit SDK now comes with IDL bindings - Confirmed support for LabView (thanks to Dariush Hampai!) - Universal Intel 32/64 bit Framework built for Mac OS X - Perl support for Debian/Ubuntu - Several bugfixes: thanks to those that reported them! Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2014 10.5281/zenodo.12378 http://www.opensource.org/licenses/bsd-license.php 2015-12-31 OPUS4-51925 Forschungsdatensatz Schoonjans, Tom; Vincze, L.; Solé, V. A.; Sanchez del Rio, M.; Brondeel, P.; Silversmit, G.; Appel, K.; Ferrero, C. XMI-MSIM 5.0 XMI-MSIM is an open source tool designed for predicting the spectral response of energy-dispersive X-ray fluorescence spectrometers using Monte-Carlo simulations. It comes with a fully functional graphical user interface in order to make it as user friendly as possible. Considerable effort has been taken to ensure easy installation on all major platforms. Development of this package was part of my PhD thesis. The algorithms were inspired by the work of my promotor Prof. Laszlo Vincze of Ghent University. Links to his and my own publications can be found in our manual. A manuscript has been published in Spectrochimica Acta Part B that covers the algorithms that power XMI-MSIM. Please include a reference to this publication in your own work if you decide to use XMI-MSIM for academic purposes. A second manuscript was published that covers our XMI-MSIM based quantification plug-in for PyMca. Soon information on using this plug-in will be added to the manual. XMI-MSIM is released under the terms of the GPLv3. Development occurs at Github: http://github.com/tschoonj/xmimsim Downloads are hosted by the X-ray Micro-spectroscopy and Imaging research group of Ghent University: http://lvserver.ugent.be/xmi-msim Version 5.0 release notes: Changes: 1. Custom detector response function: build a own plug-in containing your own detector response function and load it at run-time to override the builtin routines. Instructions can be found in the manual. 2. Escape peak improvements: new algorithm is used to calculate the escape peak ratios based on a combined brute-force and variance-reduction approach. Ensures high accuracy even at high incoming photon energies and thin detector crystals. Downside: it's slower… 3. Removed maximum convolution energy option. Was a bit confusing anyway. 4. Number of channels: moved from simulation controls into input-file 5. Radionuclide support added: Now you can select one or more commonly used radionuclide sources from the X-ray sources widget. 6. Advanced Compton scattering simulation: a new alternative implementation of the Compton scattering has been implemented based on the work of Fernandez and Scot (http://dx.doi.org/10.1016/j.nimb.2007.04.203), which takes into account unpopulated atomic orbitals. Provides an improved simulation of the Compton profile, as well as fluorescence contributions due to Compton effect (extremely low!), but slows the code down considerably. Advanced users only. Default: OFF 7. Plot spectra before convolution in results 8. Windows: new Inno Setup installers. Contains the headers and import libraries 9. Windows: compilers changed to GCC 4.8.1 (TDM-GCC) 10. Windows: rand_s used to generate seeds on 64-bit version (requires Vista or later) 11. Windows: new gtk runtime for the 64-bit version (see also https://github.com/tschoonj/GTK-for-Windows-Runtime-Environment-Installer) 12. Mac OS X: compilers changed to clang 5.1 (Xcode) and gfortran 4.9.1 (MacPorts) 13. Original input-files from our 2012 publication (http://dx.doi.org/10.1016/j.sab.2012.03.011) added to examples 14. Updater performs checksum verification after download 15. X-ray sources last used values stored in preferences.ini 16. xmimsimdata.h5 modified: even bigger now... Bugfixes: 1. Windows: support for usernames with unicode characters. Fixed using customized builds of HDF5. Thanks to Takashi Omori of Techno-X for the report! 2. Spectrum import from file fixes. Was never properly tested apparently Note: For those that compiled XMI-MSIM from source: you will need to regenerate the xmimsimdata.h5 file with xmimsim-db. Old versions of this file will not work with XMI-MSIM 5.0. Geneva Zenodo Bundesanstalt für Materialforschung und -prüfung (BAM) 2014 10.5281/zenodo.12381 https://opensource.org/licenses/GPL-3.0 2015-12-31