TY - CONF A1 - Bayerlein, Bernd T1 - Adopting FAIR data practices in materials science: Semantic representation of a quantitative precipitation analysis N2 - Many metallic materials gain better mechanical properties through controlled heat treatments. For example, in age-hardenable aluminium alloys, the strengthening mechanism is based on the controlled formation of nanometre-sized precipitates, which represent obstacles to dislocation movement and consequently increase the strength. Precise tuning of the material microstructure is thus crucial for optimal mechanical behaviour under service condition of a component. Therefore, analysis of the microstructure, especially the precipitates, is essential to determine the optimum parameters for the interplay of material and heat treatment. Transmission electron microscopy (TEM) is utilized to identify precipitate types and orientations in the first step. Dark-field imaging (DF-TEM) is often used to image the precipitates and thereafter quantify their relevant dimensions. Often, these evaluations are still performed by manual image analysis, which is very time-consuming and to some extent also poses reproducibility problems. Our work aims at a semantic representation of an automatable digital approach for this material specific characterization method under adaption of FAIR data practices. Based on DF-TEM images of different precipitation states of a wrought aluminium alloy, the modularizable, digital workflow of quantitative analysis of precipitate dimensions is described. The integration of this workflow into a data pipeline concept will also be discussed. Using ontologies, the raw image data, their respective contextual information, and the resulting output data of the quantitative image analysis can be linked in a triplestore. Publishing the digital workflow and the ontologies will ensure data reproducibility. In addition, the semantic structure enables data sharing and reuse for other applications and purposes, demonstrating interoperability. T2 - FEMS EUROMAT 2023 CY - Frankfurt a. M., Germany DA - 03.09.2023 KW - Semantic Representation KW - FAIR data management KW - Quantitative Precipitation Analysis KW - Knowledge graph and ontologies PY - 2023 AN - OPUS4-58199 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Mirtsch, Mona T1 - Adoption of the information security management system standard ISO/IEC 27001 - A study among German organizations N2 - Against the backdrop of numerous security breaches and cyber-attacks, organizations need to take measures to secure their data and information. However, the well-known management system standard ISO/IEC 27001 for information security has shown a lower adoption rate – in terms of annual ISO survey data – than was previously expected by scholars and practitioners. Through the lens of Rogers' diffusion of innovation theory, we consider the adoption of ISO/IEC 27001 as a 'preventive innovation' and aim to identify factors that help gain a better understanding of its adoption. Therefore, we conducted a survey among German organizations on the use and impact of management system standards, explicitly distinguishing between organizations that implement ISO/IEC 27001 and those that are additionally certified against this standard. This study provides insights and contributes to an advanced understanding of motives, impacts, barriers, and useful measures to increase adoption of ISO/IEC 27001. Our findings may be useful to organizations considering the adoption of this management system standard, to certification bodies providing certification services, and to policymakers seeking means to improve information security in organizations. KW - Management science and operations research KW - ISO/IEC 27001 KW - Management system standard KW - Information security KW - QI-FoKuS KW - Certification PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-594704 UR - http://ijqr.net/paper.php?id=1098 DO - https://doi.org/10.24874/ijqr17.03-08 SN - 1800-6450 SN - 1800-7473 VL - 17 IS - 3 SP - 747 EP - 768 PB - Center for Quality, University of Montenegro CY - Podgorica AN - OPUS4-59470 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Junge, Florian A1 - Wittwer, Philipp A1 - Sommerfeld, Thomas A1 - Gehrenkemper, Lennart A1 - Zoister, Christian A1 - Nickl, Philip A1 - Koch, Matthias A1 - Meermann, Björn A1 - Haag, Rainer T1 - Adsorber Charge Dominates over Hydrophobic or Fluorophilic Functionalization in Influencing Adsorption of PFCA onto Polystyrene Resins N2 - A systematic series of industrial-relevant polystyrene-based anion exchange resins that are functionalized with hydro- or fluorocarbon chains are compared regarding their adsorption behavior toward perfluorocarboxylic acids (PFCA) in respect to their charge, chain length, and type of chain. The results clearly show the dominance of electrostatic interactions in the adsorption process as uncharged adsorber materials showed no adsorption at all. In contrast, the charged adsorber materials showed in general a PFCA removal of 80% to 30% over the experiment depending on effluent fraction. Unexpectedly, for perfluorobutanoic acid (PFBA) the highest removal rate is found with consistently >90%. Despite observing significant benefits in the adsorption of PFCA for fluoroalkylated adsorbers in comparison to their non-fluorinated counterparts, this effect of fluoroalkylation is comparatively small and can not be clearly attributed to fluorophilic interactions between the fluoroalkyl chains. These findings help clarifying that the introduction of fluorocarbon moieties in adsorber materials is not necessary in order to remove fluorocarbon molecules from the environment. KW - PFAS KW - Remediation KW - Adsorption KW - Fluorophilic interactions PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-601883 DO - https://doi.org/10.1002/admi.202400199 SN - 2196-7350 SP - 1 EP - 10 PB - John Wiley & Sons CY - Hoboken, New Jersey, USA AN - OPUS4-60188 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Evsevleev, Sergei A1 - Paciornik, S. A1 - Bruno, Giovanni T1 - Advanced Deep Learning-Based 3D Microstructural Characterization of Multiphase Metal Matrix Composites N2 - The quantitative analysis of microstructural features is a key to understanding the micromechanical behavior of metal matrix composites (MMCs), which is a premise for their use in practice. Herein, a 3D microstructural characterization of a five-phase MMC is performed by synchrotron X-ray computed tomography (SXCT). A workflow for advanced deep learning-based segmentation of all individual phases in SXCT data is shown using a fully convolutional neural network with U-net architecture. High segmentation accuracy is achieved with a small amount of training data. This enables extracting unprecedently precise microstructural parameters (e.g., volume fractions and particle shapes) to be input, e.g., in micromechanical models. KW - Computed tomography KW - Convolutional neural networks KW - Deep learning KW - Metal matrix composites KW - Segmentations PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-504261 DO - https://doi.org/10.1002/adem.201901197 SN - 1438-1656 VL - 22 IS - 4 SP - 1901197 PB - WILEY-VCH Verlag GmbH & Co. KGaA CY - Weinheim AN - OPUS4-50426 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Rurack, Knut T1 - Advanced Onsite Analysis for Point-of-Need Applications: Innovations for Robust, Reliable, and User-Friendly Detection N2 - The advancement of portable analytical assays has transformed onsite analysis in several areas, including food safety, environmental monitoring and forensics. The SARS-CoV-2 pandemic has fueled a need for rapid, onsite solutions that enable immediate decision making without the need for and use of laboratory infrastructure. The integration of mobile devices with advanced cameras and significant computing power improves the accessibility and usability of these tests. However, many current methods are limited to the detection of single parameters. The next challenge is to develop robust multiplexed assays that can analyze multiple parameters simultaneously with high sensitivity. In this lecture, innovative approaches developed at BAM will be presented with a focus on supramolecular chemistry, luminescence detection, nanomaterials and miniaturization of devices. Examples will include mesoporous nanomaterials, gated indicator systems, imprinted polymers, microfluidic devices, test strips and smartphone-based analytical tools, focusing on two use cases, i.e., the detection of contaminants in surface waters and immunoanalytical explosives detection. T2 - International Conference on Emergin Trends in Materials Chemistry CY - Coimbatore, India DA - 03.04.2025 KW - Onsite analysis KW - Rapid tests KW - Mobile devices KW - Supramolecular chemistry KW - Fluorescence PY - 2025 AN - OPUS4-65434 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - You, Yi T1 - Advanced Repetition-Rate Modulation and Computational Strategies for Background-Free LIBS Using Non-Gated Spectrometers N2 - Laser-induced breakdown spectroscopy (LIBS) is recognized for its rapid, direct elemental analysis capabilities. However, its general adoption is constrained by the reliance on expensive, high-power consumption, gated cameras such as intensified charge-coupled devices (CCDs). These devices, while sensitive, are expensive and possess low frame rates, limiting their efficacy in dynamic or challenging environments. Our study proposes an innovative approach that leverages non-gated spectrometers in conjunction with the framework of correlation spectroscopy to isolate analyte signals responsive to a specific repetition-rate modulation pattern, thereby yielding spectra with zero background. We utilized a diode-pumped solid-state laser, with repetition rates ranging from 10 Hz to 30 kHz, to induce plasma in aqueous solutions containing various alkaline and earth-alkaline metals. With a non-gated single-grating linear CCD spectrometer, we found that the continuum signal plateaued at approximately 7 kHz. In contrast, atomic emissions from the dissolved analytes showed continued increases. Notably, atomic emissions from the solvent (water) were observable only above 8.5 kHz, at a significant high rate of increase. Through computational synthesis of a modulation pattern, we determined an optimized scheme that effectively discriminates continuum and analyte signals; this pattern was optimized with a genetic algorithm. The spectral matrix correlating signal intensity with laser repetition rate and wavelength was used as the input of the model. Meanwhile, the fitness function that extracts the background-free spectra was built in-house and inspired by the Gardner transform, which exploits the power of Fourier transform, allowing for flagging and splitting analyte signal from other undesired features. This approach bypasses the limitations associated with gated cameras, while providing a cost-effective alternative for robust LIBS applications. This advancement is particularly relevant in field, portable and remote applications, aligning with the ongoing demand for accessible, high-performance analytical tools in diverse scientific fields. T2 - SCIX 2024 Conference CY - Raleigh, NC, USA DA - 20.10.2024 KW - LIBS KW - Data Processing KW - High Repetition Rate KW - Repetition Rate Modulation KW - Data-Oriented Experimental Design PY - 2024 AN - OPUS4-62137 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Winckelmann, Alexander T1 - Advanced spectroscopic methods for fluorine microanalysis in lithium-ion batteries N2 - To address the challenges of the climate crisis, multiple solutions for sustainable energy sources and storage systems are needed. One such solution is lithium-ion batteries (LIBs). Currently, 5 to 30 % of LIBs are discarded immediately after manufacturing. The homogeneous distribution of all materials used in the coating of cathodes and anodes is critical for the quality of LIBs. Furthermore, during formation i.e., the first steps of the charge/discharge cycling, the solid-electrolyte interphase forms on the anode particles, which has a huge impact on the performance. The same happens to some extent on the cathode, forming the cathode-electrolyte interphase. Fluorinated polymers and electrolytes are used in the manufacturing of LIBs. The electrolyte in particular is prone to degradation during formation and aging of the batteries. The interface of the cathode material with the aluminum current collector is also a critical point where degraded fluorine components cause pitting corrosion and at the same time promote passivation of the metal foil. Monitoring the spatial distribution of fluorine on these surfaces and interfaces is essential for sustainable LIB production. T2 - SALSA Kick-Off Meeting CY - Berlin, Germany DA - 11.04.2024 KW - Lithium Ion Batteries KW - solid microanalysis KW - depth-profiling KW - fluorine PY - 2024 AN - OPUS4-60199 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Abad Andrade, Carlos Enrique T1 - Advances and Applications of Molecular Absorption Spectrometry: from Non-Metals to Isotope Analysis N2 - Wie kann Nicht-Messbares messbar gemacht werden? Die Antwort der Dissertation auf diese zentrale Frage der analytischen Chemie lautet: die Anwendung der hochauflösenden optischen Spektroskopie der diatomischen Moleküle. In der Arbeit wird in einem ersten Schritt in Grafitöfen, die wie Chemiereaktoren funktionieren, und durch die Anwendung verschiedener analytischer Methoden die diatomische Molekülbildung nachvollzogen. In einem zweiten Schritt werden die aufgedeckten Mechanismen auf die Bestimmung von Nichtmetallen und die Analyse von Isotopen angewendet. Die Isotopenanalytik ist das zukunftsweisendes Herzstück der Dissertation und von alltäglicher und politischer Relevanz: Mittels dieser Technik lässt sich die Herkunft von Lebensmitteln aber auch Chemiewaffen kostengünstiger und wesentlich schneller bestimmen als mit bisherigen Methoden der Massenspektrometrie. Möglich ist die Bestimmung, da alles um uns herum aus Atomen verschiedener Elemente besteht und die meisten Elemente mehrere Isotope haben. Isotope unterscheiden sich hinsichtlich ihres Gewichts, da sie über eine unterschiedliche Anzahl an Neutronen verfügen. Die Informationen über das Verhältnis von schweren und leichten Isotopen lässt sich nutzen, um zu bestimmen wo etwas entstanden ist. Jeder Ort auf unserem Planeten hat seinen persönlichen Element- und Isotopenanteil (Isotopenfingerabdruck). Das in der Arbeit angewandte Instrument misst das Verhältnis indirekt und nutzt hierzu die Interaktion zwischen Licht und Materie. Für das schwerere Isotop wird mehr Licht/Energie benötigt, um es in Bewegung zu bringen, als für das leichtere. Diese kleinen Unterschiede an Energie, die wir dafür aufwenden müssen, werden gemessen und ermöglichen die Herkunftsbestimmung. Damit leistet die Arbeit nicht nur einen wichtigen Beitrag zur Grundlagenforschung in der analytischen Chemie, sondern kann mit den aufgezeigten Ergebnissen auch Anwendung in den Bereichen Verbraucherschutz, Umweltforschung und Waffenkontrolle finden. N2 - The present work covers two main aspects of high-resolution continuum source graphite furnace molecular absorption spectrometry (HR-CS-GFMAS), an analytical technique for elemental trace analysis. First, a comprehensive mechanistic study of molecule formation in graphite furnaces is presented, which is a key step into the recovery of analytical signals. For this, the molecule formation of CaF was studied, which is used for the indirect analytical determination of fluorine in HR-CS-GFMAS. A zirconium coating catalyzes the CaF formation, and its structure was investigated. The kinetics of this reaction was established by monitoring its molecular spectrum at different atomisation temperatures. An Arrhenius plot showed a pseudo-first order reaction with respect to fluorine (n = 1). An intermediate state was isolated, and its structure was elucidated by spectroscopic methods: scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDX), X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XANES and EXAFS), and Raman microspectroscopy. Here a mechanism is proposed, where ZrO2 works as a heterogeneous catalyst: after a pyrolytic step, an intermediate state of ZrO(OCaF) is activated, and at higher temperatures, CaF(g) is released from the zirconium-coated graphite surface. Second, analytical methods were developed by using HR-CS-MAS as detector for non-metals and isotope analysis. Therefore, the determination of organic absorbable chlorine in water, the quantification of fluorine in consume care products with declared perfluorinated ingredients, and the determination of sulfur content in crude oils were investigated. Finally, the high resolution of the instrumentation allows to measure isotopic shifts with high precision in some observed molecular spectra. Consequently, the molecular spectra of enriched isotopes of boron and magnesium were investigated, establishing so the potential of HR-CS-MAS for the accurate and precise determination of isotopic amount ratios. T2 - Applied Photonics Award 2020 CY - Jena, Germany DA - 22.09.2020 KW - Herkunftsbestimmung KW - Isotopenanalyse KW - Isotope KW - Optischer Spektroskopie PY - 2020 AN - OPUS4-51996 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Engelhard, Carsten T1 - Advances in Analytical Chemistry and Mass Spectrometry to Support a Sustainable and Circular Economy N2 - Recent advances in analytical chemistry have significantly supported efforts to realize a sustainable circular economy and circular chemistry. By enabling rapid materials analysis and characterization of materials transformation throughout their life cycle, analytical methods are playing a key role in supporting waste reduction, resource recovery, pollution monitoring, and sustainable manufacturing. In this presentation, recent developments in analytical chemistry and analytical instrumentation to support a sustainable and circular economy will be reviewed and selected contributions from our laboratories will be discussed. For example, high-resolution mass spectrometry combined with chromatography is an indispensable tool for the identification and characterization of plastics. To support the transition from linear to circular chemistry, whichs prioritizes reuse, recycling, and resource efficiency, accurate and detailed chemical information about plastic materials is essential. Here, targeted and non-targeted screening approaches help to characterize, for example, the quality and safety of recycled plastics. In addition, green analytical chemistry has emerged as a topic of interest, emphasizing the use of solvent-free and low-energy methods to minimized environmental impact during analysis. Here, ambient desorption/ionization high-resoluton mass spectrometry (ADI-MS) is considered a very attractive tool because it dos not require chromatography or large amounts of solvent, reduces sample preparation time, and produces virtually no chemical waste. Here, a solvent-free, plasma-based ADI-MS method is presented, which was carefuly developed for the direct identification and fast screening of per- and polyfluoroalkyl substances (PFAS). PFAS are a large class of thousands of synthetic chemicals that are used worldwide. However, growing environmental and human health concerns in the last two decades have led to more stringent regulatory requirements and the development of quantitative analytical methods for PFAS detection. Today, standardized and powerful methods exist, e.g., for the determination PFAS in water, sludge, compost, soil, and drinking water. While liquid chromatography coupled to tandem mass spectrometry (LC-MS/MS) is often used, sample preparation, solvent consumption, and total analysis times can be challenging. Here, ADI-MS is considered interesting, because it requires only minimal sample preparation and little solvent consumption. In this work, a plasma-based pin-to-capillary flowing atmospheric-pressure afterglow source (FAPA) is used for the direct desorption/ionization of PFAS from thin-layer chromatography (TLC) plates. Selected PFAS samples were directly probed on functionalized TLC surfaces without a preceding planar chromatography step. In addition, direct analysis of PFAS mixtures and selected matrices was performed with little solvent consumption, no sample preparation and short analysis time. T2 - XXII European Conference on Analytical Chemistry (EUROANALYSIS) CY - Barcelona, Spain DA - 31.08.2025 KW - Mass Spectrometry KW - Extractables & Leachables KW - Non-Targeted Analysis KW - PFAS KW - FAPA-MS PY - 2025 AN - OPUS4-65275 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Rabin, Ira T1 - Advances in Characterization of Written Heritage N2 - The session discusses three brances of teh work on the manuscripts: ink analysis, parchment analysis by proteomics (Matthew Collins) and lipids (Mélanie Roffet-Salque); revealing of hidden text using AI. The example of Vesuvium Challenge is presented and discussed by Bren Seales. T2 - Scientific Methods in Cultural Heritage Research Gordon Research Conference CY - Vaud, Switzerland DA - 07.07.2024 KW - Written Heritage KW - Vesuvius challenge KW - Proteomics KW - Lipids PY - 2024 AN - OPUS4-61203 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Heilmann, Maria A1 - Kulla, Hannes A1 - Prinz, Carsten A1 - Bienert, Ralf A1 - Reinholz, Uwe A1 - de Oliveira Guilherme Buzanich, Ana A1 - Emmerling, Franziska T1 - Advances in Nickel Nanoparticle Synthesis via Oleylamine Route N2 - Nickel nanoparticles are an active research area due to their multiple applications as catalysts in different processes. A variety of preparation techniques have been reported for the synthesis of these nanoparticles, including solvothermal, microwave-assisted, and emulsion techniques. The well-studied solvothermal oleylamine synthesis route comes with the drawback of needing standard air-free techniques and often space-consuming glassware. Here, we present a facile and straightforward synthesis method for size-controlled highly monodisperse nickel nanoparticles avoiding the use of, e.g., Schlenk techniques and space-consuming labware. The nanoparticles produced by this novel synthetic route were investigated using small-angle X-ray scattering, transmission electron microscopy, X-ray diffraction, and X-ray spectroscopy. The nanoparticles were in a size range of 4–16 nm, show high sphericity, no oxidation, and no agglomeration after synthesis. KW - Nanoparticle synthesis KW - Nickel nanoparticles KW - SAXS KW - TEM KW - XAS PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-507531 DO - https://doi.org/10.3390/nano10040713 VL - 10 IS - 4 SP - 713 PB - MDPI AN - OPUS4-50753 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schannor, Mathias A1 - Oelze, Marcus A1 - Traub, Heike A1 - He, Yubei A1 - Schmidt, Robin A1 - Heidemann, Luisa A1 - Savic, Lynn Jeanette A1 - Vogl, Jochen A1 - Meermann, Björn T1 - Advancing Biomarker Research: In Situ Cu Isotope Analysis in Liver Tumors by LA-MC-ICP-MS N2 - Stable metal isotopes have received increasing attention as medical biomarkers due to their potential to detect changes in metal metabolism related to diseases. In particular, copper stable isotopes are a powerful tool to identify isotopic variation between tumors and healthy tissue, suggesting application in cancer diagnosis. However, potential mechanisms causing isotope fractionation, such as redox- or bond-forming reactions and interactions of metals during transmembrane import and export, are less well understood. Here, we established an in situ method using laser ablation-multicollector-inductively coupled plasma-mass spectrometry (LA-MC-ICP-MS) to advance our understanding of the underlying processes responsible for isotope fractionation between normal and diseased tissues. Gelatin-based bracketing standards and quality control reference materials, crucial for laser ablation analysis, were developed to allow correction for instrumentally induced isotope fractionation during LA-MC-ICP-MS analysis. Using such matrix-matched standards, the method achieved intermediate precisions for delta values of better than 0.15 ‰ (2 s) for inorganic reference materials and of better than 0.17 ‰ (2 s) for biological reference materials. The developed routine was tested on rabbit VX2 liver tumor samples, a model system resembling human hepatocellular carcinoma (HCC) used to study liver cancer. In situ Cu isotope compositions between healthy (𝛿65/63NIST976(Cu) = −1.5 ‰ to 0.2 ‰) and tumorous (𝛿65/63NIST976(Cu) = 0.0 ‰ to 1.3 ‰) liver tissue show distinct differences in their isotope ratios. The observed isotopic dichotomy is consistent with previous solution-based MC-ICP-MS work, showing enrichment of heavy 65Cu in cancer biopsies relative to healthy tissue. KW - Biomarker KW - Laser Ablation KW - Reference Material PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-626865 DO - https://doi.org/10.1021/acs.analchem.4c05626 SN - 1520-6882 VL - 97 IS - 8 SP - 4425 EP - 4432 PB - American Chemical Society (ACS) AN - OPUS4-62686 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Zuliani, T. T1 - Advancing Stable and Long-lived Radiogenic Isotope Ratio Measurements of Environmental Pollutants N2 - The isotopic compositions of elements vary in the environment due to processes such as radioactive decay, cosmic ray spallation, mass-dependent and mass-independent fractionation, and different anthropogenic sources such as industrial activities, nuclear weapon testing, nuclear accidents, as well as natural phenomena long-range atmospheric and water transport, climate change, etc. Isotope ratio data obtained by mass spectrometry now plays an important role as tracers of a multitude of processes in Earth and environmental sciences. Inductively coupled plasma mass spectrometry (ICP-MS) is a widely used technique for detecting variations in isotopic abundances in e.g., environmental samples. Recent advancements in mass spectrometric instrumentation have significantly enhanced sensitivity and precision, enabling the reliable detection of even minute variations in the isotopic composition of most elements with more than one natural isotope. However, to fully realize these new capabilities, a significant analytical challenge remains due to a vast number of analyte/matrix combinations, concomitant matrix effects, spectral interferences, and instrumental isotopic fractionation that must be characterized before and during the measurements. Success in developing new and improved methods for stable and long-lived radiogenic isotope ratio measurements by mass spectrometric methods depends on improvements in the reduction and quantification of uncertainties associated with sample preparation, instrumentation, and external calibration. The goal of this presentation is to show the key findings of the European Partnership on Metrology project “Metrology for the harmonisation of measurements of environmental pollutants in Europe” - MetroPOEM (https://www.npl.co.uk/euramet/metropoem), with a focus on the ICP-MS techniques used for isotope ratio measurements. Several elements were used as model systems for the development and optimisation of sample preparation and measurement procedures, including Li, B, Cr, Cd, Ni, Sb, Pb, and U. Isotope ratios of these elements determined by multi-collector ICP-MS, sector field ICPMS, quadrupole ICP-MS, and ICP-MS/MS will be assessed and compared. Data on their performance will be presented and assessed in terms of accuracy and precision. Comprehensive uncertainty budgets for the determination of the isotope ratios of the selected elements by different calibration approaches will be presented. The presented results will highlight the potential of recent advances in ICP-MS technology. T2 - 11th Nordic Conference on Plasma Spectrochemistry CY - Loen, Norway DA - 09.06.2024 KW - Isotope analysis KW - ICP-MS KW - Measurement uncertainty PY - 2024 AN - OPUS4-61599 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bellon, Carsten T1 - AdvanCT Virtual CT N2 - Simulation becomes more and more important in modern CT imaging. It is increasingly used to optimize techniques for complex applications, and for educational purposes. Simulation can also be used for uncertainty estimation of dimensional CT measurements. The radiographic simulator aRTist is a modelling tool which simulates X-ray imaging using a hybrid analytical and Monte-Carlo method to efficiently model the radiation transport. In addition to the relevant physical effects such as absorption and scattering, simplified fast models are employed to describe the characteristics of the X-ray source and the detector. aRTist is well equipped to model realistic X-ray imaging setups due to the ability to load exported CAD object descriptions. By repetitive simulation runs aRTist can function as virtual CT device. A simple CT scan module is contained in aRTist which allows the simulation of standard (circular cone beam) scanning trajectories. AdvanCT is a module for aRTist which allows to set up more complex scanning trajectories by attaching geometrical modification functions to the objects in the radiographic scene. In this way, advanced scanning modes can be realized. In addition to deterministic motion, also random variations can be introduced. By combining random variations with deterministic motion, non-ideal (realistic) CT scan geometries can be simulated, e.g. focal spot drift and mechanical instability of the axis of rotation. The AdvanCT module conveniently allows to construct these scenarios in a graphical interface and provides a preview before starting the (potentially long running) batch job. Therefore, deviations from ideal CT scan trajectories can be easily adjusted which is a necessary step towards uncertainty determination from simulation. T2 - dXCT conference 2021 CY - Online meeting DA - 17.05.2021 KW - X-ray Virtual Computer Tomography Simulation PY - 2021 AN - OPUS4-52953 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Winckelmann, Alexander T1 - Advantages of N2-MICAP-MS for Trace Metal Analysis in Steel N2 - The climate and energy crisis are extreme challenges. One possible solution could be hydrogen technology. Safety is a big concern. Steel used for pipelines and storage is under permanent stress from low temperatures and high pressures. The content of different alloyed metals determines the performance of the steel. Nitrogen microwave inductively coupled atmosphere pressure plasma mass spectrometry (N2-MICAP-MS) is a promising method for trace metal analysis in steel. Nitrogen is cheap and can be generated on site. It has fewer interferences than argon. Additionally, MICAP-MS is very matrix tolerant, proving the matrix-matched calibration expendable. Safety in technology and chemistry is the mission of BAM. Providing reference methods and materials can create trust in future technologies like hydrogen. T2 - SALSA Make and Measure 2022 CY - Berlin, Germany DA - 15.09.2022 KW - Trace analysis KW - Steel KW - Microwave plasma KW - Mass spectrometry KW - Safety PY - 2022 AN - OPUS4-55792 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schmid, Thomas A1 - Hidde, Julia A1 - Grünier, Sophie A1 - Jungnickel, Robert A1 - Dariz, P. A1 - Riedel, Jens A1 - Neuhaus, B. T1 - Ageing effects in mountig media of microscope slide samples from natural history collections: A case study with Canada balsam and Permount™ N2 - Microscope slide collections represent extremely valuable depositories of research material in a natural history, forensic, veterinary, and medical context. Unfortunately, most mounting media of these slides deteriorate over time, with the reason for this not yet understood at all. In this study, Raman spectroscopy, ultraviolet–visible (UV–Vis) spectroscopy, and different types of light microscopy were used to investigate the ageing behaviour of naturally aged slides from museum collections and the experimentally aged media of Canada balsam and Permount™, representing a natural and a synthetic resin, respectively, with both being based on mixtures of various terpenes. Whereas Canada balsam clearly revealed chemical ageing processes, visible as increasing colouration, Permount™ showed physical deterioration recognisable by the increasing number of cracks, which even often impacted a mounted specimen. Noticeable changes to the chemical and physical properties of these mounting media take decades in the case of Canada balsam but just a few years in the case of Permount™. Our results question whether or not Canada balsam should really be regarded as a mounting medium that lasts for centuries, if its increasing degree of polymerisation can lead to a mount which is no longer restorable. KW - Deterioration KW - Microscope slides KW - Mounting media KW - Raman spectroscopy KW - UV–Vis spectroscopy PY - 2021 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-537632 DO - https://doi.org/10.3390/polym13132112 VL - 13 IS - 13 SP - 1 EP - 27 PB - MDPI CY - Basel AN - OPUS4-53763 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Witte, F. A1 - Rietsch, P. A1 - Nirmalananthan-Budau, Nithiya A1 - Weigert, Florian A1 - Götze, J. P. A1 - Resch-Genger, Ute A1 - Eigler, S. A1 - Paulus, B. T1 - Aggregation-induced emission leading to two distinct emissive species in the solid-state structure of high-dipole organic chromophores N2 - The concept of aggregation-induced emission represents a means to rationalise photoluminescence of usually nonfluorescent excimers in solid-state materials. In this publication, we study the photophysical properties of selected diaminodicyanoquinone (DADQ) derivatives in the solid state using a combined approach of experiment and theory. DADQs are a class of high-dipole organic chromophores promising for applications in non-linear optics and light-harvesting devices. Among the compounds investigated, we find both aggregation-induced emission and aggregation-caused quenching effects rationalised by calculated energy transfer rates. Analysis of fluorescence spectra and lifetime measurements provide the interesting result that (at least) two emissive species seem to contribute to the photophysical properties of DADQs. The main emission peak is notably broadened in the long-wavelength limit and exhibits a blue-shifted shoulder. We employ high-level quantum-chemical methods to validate a molecular approach to a solid-state problem and show that the complex emission features of DADQs can be attributed to a combination of H-type aggregates, monomers, and crystal structure defects. KW - Fluorescence KW - Optical probe KW - Dye KW - Photophysics KW - Theory KW - Quantum yield KW - Mechanism KW - Quantum chemistry KW - Modelling KW - Aggregation KW - Lifetime KW - Single particle KW - Microscopy KW - Solid KW - Crystal PY - 2021 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-531138 DO - https://doi.org/10.1039/d1cp02534a SP - 1 EP - 9 PB - Royal Society of Chemistry AN - OPUS4-53113 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Potopnyk, M. A1 - Mech-Piskorz, J. A1 - Angulo, G. A1 - Ceborska, M. A1 - Luboradzki, R. A1 - Andresen, Elina A1 - Gajek, A. A1 - Wisniewska, A. A1 - Resch-Genger, Ute T1 - Aggregation/Crystallization-Induced Emission in Naphthyridine-Based Carbazolyl-Modified Donor-Acceptor Boron Dyes Tunable by Fluorine Atoms N2 - Four donor-acceptor boron difluoride complexes based on the carbazole electron donor and the [1,3,5,2]oxadiazaborinino[3,4-a][1,8]naphthyridine acceptor were designed, synthesized, and systematically spectroscopically investigated in solutions, in the solid states, and dye-doped polymer films. The dyes exhibit an intense blue to red solid-state emission with photoluminescence quantum yields of up to 56% in pure dye samples and 86% in poly(methyl methacrylate) films. All boron complexes show aggregation-induced emission and reversible mechanofluorochromism. The optical properties of these dyes and their solid state luminescence can be tuned by substitution pattern, i.e., the substituents at the naphthyridine unit. Exchange of CH3- for CF3-groups does not only increase the intramolecular charge transfer character, but also provides a crystallization-induced emission enhancement. KW - Spectroscopy KW - Dye KW - Luminescence KW - Sensor KW - Fluorescence KW - Quantum yield KW - Lifetime KW - Quality assurance KW - Synthesis PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-597426 DO - https://doi.org/10.1002/chem.202400004 SN - 0947-6539 SP - 1 EP - 12 PB - Wiley VHC-Verlag AN - OPUS4-59742 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Wegner, Karl David T1 - Ag₂S nanocrystals as next-generation, heavy-metal free SWIR emitter for biomedical imaging and sensing applications N2 - There is a growing interest in the exploitation of the short-wave infrared (SWIR), which refers to the wavelength band of light between 900 nm and 2500 nm. Luminophores that emit in the SWIR are used in various areas of telecommunications, photovoltaics, security systems (night vision), and in biomedicine. In particular for biomedical applications, the SWIR range is highly promising because light scattering, absorption, and autofluorescence of tissue and biological compounds are strongly reduced compared to the visible (400–700 nm) and NIR (~700–900 nm). The benefits of SWIR-emissive QDs have been demonstrated for a variety of applications, such as in thermal sensing, as photoelectrochemical biosensor, in in vivo vascular imaging, and for fluorescence-guided surgery. Full exploitation of SWIR photoluminescence (PL) imaging and sensing is currently hampered by i.) a lack of suitable advanced nanomaterials with a high PL quantum yield (PL QY) and a high brightness, that can be used safely in vivo and ii.) a lack of quantitative and reliable data on the optical properties of many SWIR emitters. Promising nanomaterials for the SWIR are heavy metal-free Ag2S quantum dots (QDs). Aiming for the development of SWIR advanced nanomaterials with optimum performance, we have dived deeper into the photophysical processes occurring in these nanomaterials, thereby exploring in depth how the environment such as temperature, surface ligand composition, and the incorporation of transition metals influence the optical properties Ag2S QDs. We observed a strong enhancement of the SWIR emission of upon addition of metal ions such as Zn2+, yielding PL quantum yields of about 10% and thus making them highly suitable for non-invasive deep imaging of vascular networks and 3D fluid flow mapping. T2 - Shining a light on biomedical and energy applications (Shift) CY - Tenerife, Spain DA - 13.10.2025 KW - Quantum dots KW - Short-wave infrared KW - SWIR KW - Spectroscopy KW - Photoluminescence KW - Quantum yield PY - 2025 AN - OPUS4-64673 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Friedrich, Alexander T1 - AI-based analysis of eddy current and ultrasonic rail testing data N2 - Non-destructive testing of rail tracks is carried out by using rail inspection cars equipped with ultrasonic and eddy current measurement. The evaluation of test data is mainly done manually, supported by a software tool which pre-selects relevant indications shown to the evaluators. The resulting indications have to be checked on-site using hand-held testing equipment. Maintenance interventions are then derived on the basis of these on-site findings. Overall aim of the AIFRI (Artificial Intelligence For Rail Inspection) project - funded by the German Federal Ministry of Digital and Transport (BMDV) as part of the mFUND programme under funding code 19FS2014 – is to increase the degree of automation of the inspection process from the evaluation of the data to the planning of maintenance interventions. The accuracy of defect detection shall be increased by applying AI methods in order to enable an automated classification of detected indications into risk classes. For this purpose, data from both eddy current inspections and ultrasonic inspections will be used in combination. Within the framework of this data-driven project, relevant defect patterns and artefacts present in the rail are analysed and implemented into a configurable digital twin. With the help of this digital twin virtual defects can be generated and used to train AI algorithms for detection and classification. With the help of reliability assessment trained AI algorithms will be evaluated with regard to the resulting quality in defect detection and characterisation. A particular aspect of the development of AI methods is the data fusion of different NDT data sources: Thereby, synergies are used that arise from linking eddy current and ultrasonic inspection data in a combined model. In the course of the project a demonstrator consisting of the developed IT-tool and an asset management system will be implemented and tested in the field using real-world data. T2 - NDT in Railway CY - Berlin, Germany DA - 26.09.2022 KW - NDT KW - Eddy current KW - Ultra sound KW - Simulation KW - Machine learning PY - 2022 UR - https://www.dgzfp.de/seminar/railway/#5 AN - OPUS4-57236 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pauw, Brian Richard T1 - AI/ML starts with data, …a practical example N2 - A brief introduction to the efforts we have done in our lab towards AI/ML analysis of SAXS data. For this, we need to extend the data with an extensive, structured hierarchy of metadata and associated data. A practical look into the information stored in our files, and the organization of the files in a data catalog is presented. T2 - Benchmarking for AI for Science at the Exascale A2 Workshop for Materials Science CY - Online meeting DA - 23.11.2020 KW - Small angle scattering KW - Machine learning KW - Data organization KW - Data curation KW - Metadata structuring PY - 2020 AN - OPUS4-51660 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schmitt, M. A1 - Altmann, Korinna A1 - Fengler, Petra A1 - Gehde, M. T1 - Air-based polyethylene fragmentation with high yield to form microplastic particles as reference material candidates N2 - Microplastic particles with sizes between 1 to 1000 μm are widely distributed worldwide. Origin, transport pathways and fate are poorly known, as sampling, sample preparation and detection methods are major challenges. In addition, reference materials that mimic environmental particles are lacking. Most challenging is the yield of MP particle production and the need for resource-intensive grinding with liquid nitrogen. In this paper, a machine is designed to produce aged microplastic particles as reference material candidates with high yield. The machine is based on ultraviolet aging of a thin foil and mechanical fragmentation using clean air. An example of aging and fragmentation of high density polyethylene with additional physical and chemical characterization of shape, size, aging state by carbonyl index and density is presented. KW - Microplastics KW - Degradation of polyethylene KW - Air fragmentation KW - Microplastics reference material PY - 2023 DO - https://doi.org/10.1002/appl.202200121 SP - 1 EP - 18 PB - Wiley online library AN - OPUS4-57203 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Essig, W. A1 - Bernhardt, Y. A1 - Döring, D. A1 - Solodov, I. A1 - Gautzsch, T. A1 - Gaal, Mate A1 - Hufschläger, Daniel A1 - Sommerhuber, R. A1 - Marhenke, T. A1 - Hasener, J. A1 - Szewieczek, A. A1 - Hillger, W. T1 - Air-coupled ultrasound - emerging NDT method N2 - This paper deals with the state of the art of air-coupled ultrasonic testing. KW - Air-coupled KW - Ultrasonic testing KW - Transducers PY - 2021 SN - 1616-069X VL - 173 SP - 32 EP - 43 PB - Deutsche Gesellschaft für Zerstörungsfreie Prüfung (DGZfP) CY - Berlin AN - OPUS4-52231 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Tiitta, M. A1 - Tiitta, V. A1 - Gaal, Mate A1 - Heikkinen, J. A1 - Lappalainen, R. A1 - Tomppo, L. T1 - Air-coupled ultrasound detection of natural defects in wood using ferroelectret and piezoelectric sensors N2 - Air-coupled ultrasound was used for assessing natural defects in wood boards by through-transmission scanning measurements. Gas matrix piezoelectric (GMP) and ferroelectret (FE) transducers were studied. The study also included tests with additional bias voltage with the ferroelectret receivers. Signal analyses, analyses of the measurement dynamics and statistical analyses of the signal parameters were conducted. After the measurement series, the samples were cut from the measurement regions and the defects were analyzed visually from the cross sections. The ultrasound responses were compared with the results of the visual examination of the cross sections. With the additional bias voltage, the ferroelectret measurement showed increased signal-to-noise ratio, which is especially important for air-coupled measurement of high-attenuation materials like wood. When comparing the defect response of GMP and FE sensors, it was found that FE sensors had more sensitive dynamic range, resulting from better s/n ratio and short response pulse. Classification test was made to test the possibility of detecting defects in sound wood. Machine learning methods including decision trees, k-nearest neighbor and support vector machine were used. The classification accuracy varied between 72 and 77% in the tests. All the tested machine learning methods could be used efficiently for the classification. KW - Air-coupled transducers KW - Wood KW - Ultrasound KW - Ultrasonic imaging KW - Ferroelectret KW - Machine learning PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-509503 DO - https://doi.org/10.1007/s00226-020-01189-y SP - 1 EP - 14 PB - Springer AN - OPUS4-50950 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Gantois, F. T1 - ALCOREF "Certified forensic alcohol reference materials" N2 - The poster presents the main achievements of the capacity building project ALCOREF “Forensic alcohol reference materials”. The project was part of the European Metrology Programme for Innovation and Research (EMPIR). Altogether 43 certified ethanol in water reference materials (CRMs) in the mass fraction range of 0.1 to 7 mg/g were developed by project partners. These CRMS are suitable for the calibration and verification of evidential breath alcohol analysers according to the requirements of the International Organisation of Legal Metrology (OIML). Furthermore, 10 new or improved Calibration and Measurement Capability (CMC) claims for purity assessment of ethanol and ethanol quantification were prepared. Newly established measurement capabilities and the new CRMs were successfully tested in three intercomparisons conducted as official intercomparisons of EURAMET Technical Committee for Metrology in Chemistry. T2 - 20th International Metrology Congress CIM CY - Lyon, France DA - 07.09.2021 KW - Certified reference material KW - EMPIR project KW - Evidential breath alcohol measurement PY - 2021 AN - OPUS4-53288 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Gantois, F. T1 - ALCOREF "Certified forensic alcohol reference materials" N2 - The presentation provides an overview of the EMPIR project ALCOREF “Certified forensic alcohol reference materials”. Results of an EURAMET intercomparison of ethanol in water reference materials developed in the project are presented, and two different statistical models for the key comparison reference function are discussed, the Frequentist approach and a Bayesian approach. T2 - CCQM Organic Analysis Working Group Meeting CY - Online meeting DA - 04.05.2021 KW - Certified reference material KW - EMPIR project KW - Interlaboratory comparison PY - 2021 AN - OPUS4-52852 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Frisch, M. A1 - Raza, M. H. A1 - Ye, M.-Y. A1 - Sachse, René A1 - Paul, B. A1 - Gunder, R. A1 - Pinna, N. A1 - Kraehnert, R. T1 - ALD-coated mesoporous iridium-titanium mixed oxides: Maximizing iridium utilization for an outstanding OER performance N2 - With the increasing production of renewable energy and concomitant depletion of fossil resources, the demand for efficient water splitting electrocatalysts continues to grow. Iridium (Ir) and iridium oxides (IrOₓ) are currently the most promising candidates for an efficient oxygen evolution reaction (OER) in acidic medium, which remains the bottleneck in water electrolysis. Yet, the extremely high costs for Ir hamper a widespread production of hydrogen (H₂) on an industrial scale. Herein, the authors report a concept for the synthesis of electrode coatings with template-controlled mesoporosity surface-modified with highly active Ir species. The improved utilization of noble metal species relies on the synthesis of soft-templated metal oxide supports and a subsequent shape-conformal deposition of Ir species via atomic layer deposition (ALD) at two different reaction temperatures. The study reveals that a minimum Ir content in the mesoporous titania-based support is mandatory to provide a sufficient electrical bulk conductivity. After ALD, a significantly enhanced OER activity results in dependency of the ALD cycle number and temperature. The most active developed electrocatalyst film achieves an outstanding mass-specific activity of 2622 mA mg(Ir)⁻¹ at 1.60 V(RHE) in a rotating-disc electrode (RDE) setup at 25 °C using 0.5 m H₂SO₄ as a supporting electrolyte. KW - Acidic oxygen evolution reaction KW - Atomic layer deposition KW - Electrocatalysis KW - Iridium oxide KW - Soft-templated mesoporous films PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-542651 DO - https://doi.org/10.1002/admi.202102035 SN - 2196-7350 SP - 1 EP - 11 PB - Wiley-VCH CY - Weinheim AN - OPUS4-54265 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Tavernaro, Isabella T1 - Amorphous, fluorescent silica particles for bioimaging applications N2 - Nowadays amorphous silica nanoparticles (SiO2 NP) are one of the most abundant engineered nanomaterials, with an annual production of hundreds of thousands of tons, that are used in a broad field of industrial products and processes. Since SiO2 NP are highly stable and easily produced on a large scale at low cost, they are widely employed as fillers for rubbers and composites, absorbents, catalysts, advanced coating additives as well as plant growth agents in agriculture, anti-caking agents in food products, or as carrier material in cosmetic industry. Moreover, they are promising candidates for colloidal scaffolds in biomedical applications like bioimaging, sensing or controlled drug delivery. SiO2 NP modified with luminescent chromophores have several advantages as compared to conventional molecular probes like enhanced brightness, ease of designing ratiometric systems, and increased photostability. Here we present our work on multicolored SiO2 NP for imaging and sensing applications. T2 - FUNGLASS Workshop CY - Berlin, Germany DA - 06.03.2024 KW - Sensors KW - Nano KW - Particles KW - Silica KW - Luminescence KW - Fluorescence KW - Quality assurance KW - Method KW - Synthesis KW - Dye KW - pH KW - Surface analysis PY - 2024 AN - OPUS4-62167 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Flierl, Lukas A1 - Rienitz, Olaf A1 - Vogl, Jochen A1 - Pramann, Axel T1 - An advancement of the gravimetric isotope mixture method rendering the knowledge of the spike purity superfluous N2 - The gravimetric isotope mixture method is the primary method to determine absolute isotope ratios. This method, however, depends on the existence of suitable spike materials and knowledge of their purities. Determining the purity of the spikes can be tedious and labour-intensive. In this publication, an advancement of the gravimetric isotope mixture method, rendering the determination of the purity of the spike materials unnecessary, is presented. The advancement combines mass spectrometry and ion chromatography leading to an approach being independent of the purity of the spike materials. In the manuscript the mathematical background and the basic idea of the novel approach are described using a two-isotope system like copper or lithium. KW - Isotope amount ratios KW - Metrology KW - Mass spectrometry KW - Ion chromatography PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-608726 DO - https://doi.org/10.1007/s00216-024-05465-9 SP - 5325 EP - 5333 PB - Springer Science and Business Media LLC AN - OPUS4-60872 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Gerbeit, Marco T1 - An apparatus for generating reproducible and scalable shock waves in the free field N2 - A simple test bench was set up on the BAM test site to investigate shock waves caused by gas detonations. The aim was to build a simple mobile test bench that can be used for various applications, to demonstrate the vaildity and for comparison with other test benches. For this purpose a balloon filled with acetylene and oxygen at atmospheric pressure with an electric ignitor was used. The characteristics of the shock waves can be scaled via the gaseous mixture, the filling quantity of the balloon and the distance to the sensors. Pressure sensors were set up around the balloon at various distances to measure the shock. With the help of the high-speed recordings and the Rankine Hugoniot equations, the shock front pressure was estimated and compared with the results of the pressure sensors. In order to validate the results of this test bench, they were compared with an experiment using plastic explosive no. 4 . These agreed well with the results. Overall, symmetrical undisturbed scalable shock waves can be generated with the setup. Only the reproducibility, which is comparatively poor to open shock tubes due to the influence of wind, had to be improved. T2 - 35th International Symposium on Shock Waves (ISSW35) CY - Brisbane, Australia DA - 07.07.2025 KW - Shock waves KW - BOS KW - Gas detonation PY - 2025 AN - OPUS4-63786 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Gottu Mukkula, A. R. A1 - Kern, Simon A1 - Salge, M. A1 - Holtkamp, M. A1 - Guhl, Svetlana A1 - Fleischer, C. A1 - Meyer, Klas A1 - Remelhe, M. A1 - Maiwald, Michael A1 - Engell, S. T1 - An Application of Modifier Adaptation with Quadratic Approximation on a Pilot Scale Plant in Industrial Environment N2 - The goal of this work is to identify the optimal operating input for a lithiation reaction that is performed in a highly innovative pilot scale continuous flow chemical plant in an industrial environment, taking into account the process and safety constraints. The main challenge is to identify the optimum operation in the absence of information about the reaction mechanism and the reaction kinetics. We employ an iterative real-time optimization scheme called modifier adaptation with quadratic approximation (MAWQA) to identify the plant optimum in the presence of plant-model mismatch and measurement noise. A novel NMR PAT-sensor is used to measure the concentration of the reactants and of the product at the reactor outlet. The experiment results demonstrate the capabilities of the iterative optimization using the MAWQA algorithm in driving a complex real plant to an economically optimal operating point in the presence of plant-model mismatch and of process and measurement uncertainties. KW - Process Analytical Technology KW - Online NMR Spectroscopy KW - Process Industry KW - Iterative real-time optimization KW - Modifier adaptation KW - Plant-model mismatch KW - Reactor control KW - CONSENS PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-524531 DO - https://doi.org/10.1016/j.ifacol.2020.12.685 SN - 1522-2640 VL - 53 IS - 2 SP - 11773 EP - 11779 PB - Elsevier CY - Amsterdam AN - OPUS4-52453 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zeipert, H. A1 - Claes, L. A1 - Johannesmann, S. A1 - Lugovtsova, Yevgeniya A1 - Nicolai, Marcel A1 - Prager, Jens A1 - Henning, Bernd ED - Jumar, U. T1 - An approach to adhesive bond characterisation using guided acoustic waves in multi-layered plates N2 - An approach for the non-destructive characterisation of adhesive bonds using guided ultrasonic waves is presented. Pulsed laser radiation is used to thermoacoustically excite broadband ultrasonic waves in a multi-layered sample, consisting of a metal plate adhesively joined to a polymeric layer using synthetic resin. The resulting signals are received by a purpose-built piezoelectric transducer. Varying the distance between excitation and detection yields spatio-temporal measurement data, from which the dispersive properties of the propagating waves can be inferred using a two-dimensional Fourier transform, assuming the plates to act as coupled waveguides. Coupled multi-layered waveguides show an effect referred to as mode repulsion, where the distance between certain modes in the frequency-wavenumber domain is assumed to be a measure of coupling strength. Measurements at different stages of curing of the adhesive layer are performed and evaluated. A comparison of the results shows changes in the dispersive properties, namely an increased modal bandwidth for the fully cured sample as well as an increased modal distance. KW - Adhesive bonding KW - Guided waves KW - Non-destructive testing KW - Ultrasound PY - 2021 DO - https://doi.org/10.1515/auto-2021-0089 VL - 69 IS - 11 SP - 962 EP - 969 PB - De Gruyter CY - Berlin/Boston AN - OPUS4-53762 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Given, Joseph T1 - An automatic system for categorizing and quantifying human factors N2 - Human factors (HF) are little understood, and particularly in non-destructive testing (NDT) experimental data is rare, samples are often small, and statistical methods are rarely used to evaluate results. HF have been widely implicated in major occurrences of technical failure, for example at North Anna Power Plant and on United Airlines Flight 232. Understanding HF is vital for reliable detection and prevention of failures. Reliability assessments, though known to be affected by intrinsic capability, application factors, and HF, have thus far only concentrated to a sufficient degree on intrinsic capability. The addition of HF to that assessment has proven difficult due to the lack of a method of quantifying HF. This paper presents the first attempt from a psychological perspective to quantify HF from qualitative data. HF data was derived from qualitative human-oriented Failure Modes and Effects Analysis (Human-FMEA) workshops for visual inspection of tunnels by laser scanning and for ultrasonic testing of welds. Data was collected on human failure modes, causes, consequences and preventive measures, as well as eliciting a risk priority number (RPN). Using this data, a system of quantitative weightings was created to allocate errors to inductively derived HF categories for further allocation to existing HF categorisation models. This weighting model proved useful for creating quantitative summaries of HF, informing and validating qualitative FMEA results, and comparing existing HF categorisation models. Further potential lies within a planned interface to quantitative reliability assessment methods such as POD (Probability of Detection). While providing quantifications, the method retains a qualitative and holistic nature, can, thus, bridge the gap between psychological and engineering concerns of HF and reliability, contributing to future interdisciplinary work. T2 - SPIE Smart Structures + Nondestructive Evaluation, 2023 CY - Long Beach, CA, USA DA - 12.03.2023 KW - Quantification KW - Human-FMEA KW - Human Factors PY - 2023 DO - https://doi.org/10.1117/12.2658407 SN - 0277-786X VL - 12491 SP - 1 EP - 15 PB - SPIE (The International Society for Optical Engineering) CY - Bellingham, Wash. AN - OPUS4-57928 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Anzt, H. A1 - Bach, F. A1 - Druskat, S. A1 - Löffler, F. A1 - Loewe, A. A1 - Renard, B. Y. A1 - Seemann, G. A1 - Struck, A. A1 - Achhammer, E. A1 - Aggarwal, P. A1 - Appel, F. A1 - Bader, M. A1 - Brusch, L. A1 - Busse, C. A1 - Chourdakis, G. A1 - Dabrowski, P. W. A1 - Ebert, P. A1 - Flemisch, B. A1 - Friedl, S. A1 - Fritzsch, B. A1 - Funk, M. D. A1 - Gast, V. A1 - Goth, F. A1 - Grad, J. A1 - Hegewald, J. A1 - Hermann, S. A1 - Hohmann, F. A1 - Janosch, S. A1 - Kutra, D. A1 - Linxweiler, J. A1 - Muth, Thilo A1 - Peters-Kottig, W. A1 - Rack, F. A1 - Raters, F. H. C. A1 - Rave, S. A1 - Reina, G. A1 - Reißig, M. A1 - Ropinski, T. A1 - Schaarschmidt, J. A1 - Seibold, H. A1 - Thiele, J. P. A1 - Uekermann, B. A1 - Unger, S. A1 - Weeber, R. T1 - An environment for sustainable research software in Germany and beyond: current state, open challenges, and call for action N2 - Research software has become a central asset in academic research. It optimizes existing and enables new research methods, implements and embeds research knowledge, and constitutes an essential research product in itself. Research software must be sustainable in order to understand, replicate, reproduce, and build upon existing research or conduct new research effectively. In other words, software must be available, discoverable, usable, and adaptable to new needs, both now and in the future. Research software therefore requires an environment that supports sustainability. Hence, a change is needed in the way research software development and maintenance are currently motivated, incentivized, funded, structurally and infrastructurally supported, and legally treated. Failing to do so will threaten the quality and validity of research. In this paper, we identify challenges for research software sustainability in Germany and beyond, in terms of motivation, selection, research software engineering personnel, funding, infrastructure, and legal aspects. Besides researchers, we specifically address political and academic decision-makers to increase awareness of the importance and needs of sustainable research software practices. In particular, we recommend strategies and measures to create an environment for sustainable research software, with the ultimate goal to ensure that software-driven research is valid, reproducible and sustainable, and that software is recognized as a first class citizen in research. This paper is the outcome of two workshops run in Germany in 2019, at deRSE19 - the first International Conference of Research Software Engineers in Germany - and a dedicated DFG-supported follow-up workshop in Berlin. KW - Research Software KW - Sustainable Software Development KW - Academic Software KW - Software Infrastructure KW - Software Training KW - Software Licensing PY - 2021 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-522029 DO - https://doi.org/10.12688/f1000research.23224.2 VL - 9 SP - 1 EP - 35 AN - OPUS4-52202 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - INPR A1 - Baloh, P. A1 - Bauer, L. A1 - Bendová, A. A1 - Čermák, P. A1 - Fellner, K. A1 - Ghanathe, M. A1 - Hernández Alvarez, O. E. A1 - Hricov, Š. A1 - Jochum, J. K. A1 - Kotvytska, L. A1 - Kumar, S. A1 - Labh, A. A1 - Machovec, P. A1 - Pauw, Brian Richard A1 - Ramszová, K. A1 - Walz, E. A1 - Wild, P. T1 - An exercise in open data: Triple axis data on Si single crystal N2 - Efforts are rising in opening up science by making data more transparent and more easily available, including the data reduction and evaluation procedures and code. A strong foundation for this is the F.A.I.R. principle, building on Findability, Accessibility, Interoperability, and Reuse of digital assets, complemented by the letter T for trustworthyness of the data. Here, we have used data, which was made available by the Institute Laue-Langevin and can be identified using a DOI, to follow the F.A.I.R.+T. principle in extracting, evaluating and publishing triple axis data, recorded at IN3. KW - Open data KW - Neutron diffraction KW - Analysis KW - Open science PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-562257 DO - https://doi.org/10.48550/arXiv.2010.12086 SN - 2331-8422 SP - 1 EP - 4 PB - Cornell University CY - Ithaca, NY AN - OPUS4-56225 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Willms, Thomas A1 - Kryk, Holger A1 - Hampel, Uwe T1 - An improved method for the analysis of the reaction products of the partial isobutane oxidation by gas chromatography using a green solvent N2 - In the present work, an improved GC/MS method for the analysis of the reaction products of the non-catalytic partial oxidation of isobutane at a starting temperature of 25°C has been developed and compared to a previously published method. Two green GC-solvents (dimethyl carbonate (DMC), diethyl carbonate (DEC)) and several internal standards (hexane, benzene, toluene, DEC) have been tested. The separation of the products at low retention times (methanol, isobutane, isobutene) could be significantly improved. For the liquid main products t-butyl hydroperoxide (TBHP), di-t-butyl peroxide (DTBP), t-butanol (TBA), propanone and most trace products (isopropanol, isobutanal, methyl formate, isopropyl formate, t-butyl formate and some acetates – 24 compounds in total), a coefficient of determination CoD > 0.999 has been achieved. For all weighing and GC/MS measurements uncertainties have been calculated. The peaks of the peak pair t-butyl formate (CoD >0.999) and isobutanol (CoD >0.99), have been simulated and used for calibrations. DEC gave a decomposition of TBHP on the column. With DMC, a problem of peak purity of TBHP appeared but could be resolved. The use of the green solvent DMC, compared to also studied traditional solvents like heptane and toluene, proved to be very beneficial, since it also permitted to determine polar compounds, e. g. carbon dioxide and formic acid. KW - GC/MS KW - Green solvent KW - Method development KW - Peroxide KW - Measurement uncertainties KW - Oxidation products KW - Simulation PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-632026 DO - https://doi.org/10.1016/j.chroma.2025.465892 SN - 0021-9673 VL - 1753 SP - 1 EP - 16 PB - Elsevier CY - Amsterdam AN - OPUS4-63202 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Simon, Fabian T1 - An improved method for the determination of PFAS using HR-CS-GFMAS via GaF detection N2 - Per- and polyfluorinated alkyl substances (PFASs) are a group of over 4730 individual compounds. Several PFASs are extremely persistent, bioaccumulative and toxic. The analysis of PFASs is challenging because of their various chemical and physical properties as well as the high number of compounds. Target-based approaches (e.g., LC-MS/MS) are limited to the availability of analytical grade standards and are not suitable for the analysis of new/unknown PFASs and transformation products. Therefore, PFAS sum parameter methods become increasingly important to indicate realistic PFAS pollution levels. PFAS sum parameters display the proportion of organically bound fluorine that can either be extracted (EOF) or adsorbed to activated carbon (AOF). For the instrumental analysis of such sum parameters, a fluorine selective detector is needed. High resolution-continuum source-graphite furnace molecular absorption spectrometry (HR-CS-GFMAS) is a sensitive and highly selective tool for fluorine determination. The method is based on the in situ formation of diatomic gallium-mono fluoride (GaF) in a graphite furnace at a temperature of 1550°C. The molecular absorption of GaF can be detected at its most sensitive wavelength at 211.248 nm providing limits of quantification of c(F) 2.7 µg/L. Here, we present an improved method for the determination of PFASs using HR-CS-GFMAS via GaF detection. The optimized method includes a Ga pretreatment as described by Gawor et al. resulting in overall lower detection limits. Furthermore, during optimization the influence of species-specific responses during HR-CS-GFMAS analysis was reduced resulting in a more accurate determination of PFAS sum parameters. To test the applicability of the improved method, we analyzed soil samples from a former fire-fighting training area combining the improved method for detection with our previously optimized extraction method for EOF determination in soils. T2 - ESAS - CSSC CY - Brno, Czech Republic DA - 04.09.2022 KW - PFAS KW - HR-CS-GFMAS KW - Fluorine PY - 2022 AN - OPUS4-55782 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Simon, Fabian T1 - An improved method for the determination of PFAS using HR-CS-GFMAS via GaF detection N2 - Per- and polyfluorinated alkyl substances (PFASs) are a group of over 4730 individual compounds. Several PFASs are extremely persistent, bioaccumulative and toxic. The analysis of PFASs is challenging because of their various chemical and physical properties as well as the high number of compounds. Target-based approaches (e.g., LC-MS/MS) are limited to the availability of analytical grade standards and are not suitable for the analysis of new/unknown PFASs and transformation products. Therefore, PFAS sum parameter methods become increasingly important to indicate realistic PFAS pollution levels. PFAS sum parameters display the proportion of organically bound fluorine that can either be extracted (EOF) or adsorbed to activated carbon (AOF). For the instrumental analysis of such sum parameters, a fluorine selective detector is needed. High resolution-continuum source-graphite furnace molecular absorption spectrometry (HR-CS-GFMAS) is a sensitive and highly selective tool for fluorine determination. The method is based on the in situ formation of diatomic gallium-mono fluoride (GaF) in a graphite furnace at a temperature of 1550°C. The molecular absorption of GaF can be detected at its most sensitive wavelength at 211.248 nm providing limits of quantification of c(F) 2.7 µg/L. Here, we present an improved method for the determination of PFASs using HR-CS-GFMAS via GaF detection. The optimized method includes a Ga pretreatment as described by Gawor et al. resulting in overall lower detection limits. Furthermore, during optimization the influence of species-specific responses during HR-CS-GFMAS analysis was reduced resulting in a more accurate determination of PFAS sum parameters. To test the applicability of the improved method, we analyzed soil samples from a former fire-fighting training area combining the improved method for detection with our previously optimized extraction method for EOF determination in soils. T2 - SALSA - Communicating Make and Measure 2022 CY - Berlin, Germany DA - 15.09.2022 KW - PFAS KW - HR-CS-GFMAS KW - Fluorine PY - 2022 AN - OPUS4-55783 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Simon, Fabian T1 - An improved method for the determination of PFASs using HR CS GFMAS via GaF detection N2 - Introduction Per- and polyfluorinated alkyl substances (PFASs) are a group of over 4730 individual compounds. Several PFASs are extremely persistent, bioaccumulative and toxic. The analysis of PFASs is challenging because of their various chemical and physical properties as well as the high number of compounds. Target-based approaches (e.g., LC-MS/MS) are limited to the availability of analytical grade standards and are not suitable for the analysis of new/unknown PFASs and transformation products. Therefore, PFAS sum parameter methods become increasingly important to indicate realistic PFAS pollution levels. Methods For the instrumental analysis of such sum parameters, a fluorine selective detector is needed. In our study we used high resolution-continuum source-graphite furnace molecular absorption spectrometry (HR-CS-GFMAS) which is a sensitive and highly selective tool for fluorine determination. The method is based on the in situ formation of diatomic gallium-mono fluoride (GaF) in a graphite furnace at a temperature of 1550°C. The molecular absorption of GaF can be detected at its most sensitive wavelength at 211.248 nm providing limits of quantification of c(F) 2.7 µg/L. Results Here, we present an improved method for the determination of PFASs using HR-CS-GFMAS via GaF detection. The optimized method includes a modifier pretreatment step using a mixture of Mg, Pd and Zr and a correction measurement using perfluorooctanoic acid. The combination of both resulted in increased accuracy and precision as well as overall lower detection limits. Furthermore, during optimization the influence of species-specific responses during HR-CS-GFMAS analysis was reduced resulting in a more accurate determination of PFAS sum parameters. To test the applicability of the improved method, we analysed soil samples from a former fire-fighting training area combining the improved method for detection with our previously optimized extraction method for extractable organically bound fluorine (EOF) determination in soils. Innovative aspects • Highly sensitive and selective method for fluorine/PFASs analysis based on HR-CS-GFMAS • Increased accuracy for the determination of EOF • Reduction of PFAS species-specific responses by optimized modifier conditions T2 - ANAKON23 CY - Vienna, Austria DA - 11.04.2023 KW - PFAS KW - HR-CS-GFMAS KW - Fluorine PY - 2023 AN - OPUS4-57409 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Radnik, Jörg T1 - An interlaboratory comparison on measuring the chemical composition of functionalized graphene nanoplatelets N2 - The results of the international interlaboratory comparison ""Chemical Composition of functionalized graphene with X-ray photoelectron spectroscopy (XPS) under the auspice of VAMAS TWA 2 (Surface Chemical Analysis) will be presented. T2 - Kratos German User Meeting 2023 CY - Berlin, Germany DA - 25.10.2023 KW - Graphene KW - Interlaboratory Comparison KW - X-ray photoelectron spectroscopy PY - 2023 AN - OPUS4-58683 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bintz, Thilo T1 - An NMR tomograph for building materials - applications , experimental studies and limitations N2 - Introduction of the NMR Tomograph of Department 8.0 at BAM, the applications, technical limitations, and uses in laboratory studies. T2 - International Conference on Electromagnetic Wave Interaction with Water and Moist Substances (ISEMA) 2021 CY - Kiel, Germany DA - 26.07.2021 KW - NMR relaxometry KW - NMR imaging KW - Sensitivity KW - Building materials PY - 2021 N1 - Geburtsname von Munsch, Sarah Mandy: Nagel, S. M. - Birth name of Munsch, Sarah Mandy: Nagel, S. M. AN - OPUS4-53043 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bintz, Thilo A1 - Munsch, Sarah Mandy A1 - Stelzner, Ludwig A1 - Lauinger, Robert A1 - Schmidt, Wolfram A1 - Kruschwitz, Sabine T1 - An NMR tomograph for building materials - applications, experimental studies and limitations - N2 - A summary of the possibilities, technical limitations and application examples for a unique NMR tomograph at BAM. T2 - 13th International Conference on Electromagnetic Wave Interaction with Water and Moist Substances (ISEMA), 2021 CY - Kiel, Germany DA - 27.06.2021 KW - Relaxation time distribution KW - NMR imaging KW - Capillary suction PY - 2021 SN - 978-1-7281-8738-9 N1 - Geburtsname von Munsch, Sarah Mandy: Nagel, S. M. - Birth name of Munsch, Sarah Mandy: Nagel, S. M. SP - 106 EP - 110 PB - IEEE AN - OPUS4-53116 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Moreno Torres, Benjami A1 - Völker, Christoph A1 - Munsch, Sarah Mandy A1 - Hanke, T. A1 - Kruschwitz, Sabine ED - Tosti, F. T1 - An Ontology-Based Approach to Enable Data-Driven Research in the Field of NDT in Civil Engineering N2 - Although measurement data from the civil engineering sector are an important basis for scientific analyses in the field of non-destructive testing (NDT), there is still no uniform representation of these data. An analysis of data sets across different test objects or test types is therefore associated with a high manual effort. Ontologies and the semantic web are technologies already used in numerous intelligent systems such as material cyberinfrastructures or research databases. This contribution demonstrates the application of these technologies to the case of the 1H nuclear magnetic resonance relaxometry, which is commonly used to characterize water content and porosity distri-bution in solids. The methodology implemented for this purpose was developed specifically to be applied to materials science (MS) tests. The aim of this paper is to analyze such a methodology from the perspective of data interoperability using ontologies. Three benefits are expected from this ap-proach to the study of the implementation of interoperability in the NDT domain: First, expanding knowledge of how the intrinsic characteristics of the NDT domain determine the application of semantic technologies. Second, to determine which aspects of such an implementation can be improved and in what ways. Finally, the baselines of future research in the field of data integration for NDT are drawn. KW - Ontology Engineering KW - Interoperability KW - Data-integration KW - NMR relaxometry KW - materials informatics PY - 2021 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-529716 DO - https://doi.org/10.3390/rs13122426 SN - 2072-4292 N1 - Geburtsname von Munsch, Sarah Mandy: Nagel, S. M. - Birth name of Munsch, Sarah Mandy: Nagel, S. M. VL - 13 IS - 12 SP - 2426 PB - Multidisciplinary Digital Publishing Institute (MDPI) CY - Basel, Switzerland AN - OPUS4-52971 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Simon, Fabian T1 - An optimized HR-CS-GFMAS method for PFAS analysis N2 - HR-CS-GFMAS turned out to be a sensitive, fast and highly selective tool for fluorine determination. The method is based on the in situ formation of diatomic gallium-mono fluoride (GaF) at a temperature of 1550°C. GaF can be detected at 211.248 nm providing limits of quantificationin the low μg/L range. However, several species specific effects where observed when analyzing PFASs. T2 - 1st Summer School of the CRC 1349 Fluorine-Specific Interactions Fundamentals and Functions CY - Berlin, Germany DA - 28.08.2023 KW - PFAS KW - HR-CS-GFMAS KW - Fluorine PY - 2023 AN - OPUS4-58145 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Simon, Fabian A1 - von der Au, Marcus A1 - Gehrenkemper, Lennart A1 - Meermann, Björn T1 - An optimized method for PFAS analysis using HR–CS–GFMAS via GaF detection N2 - The analysis of per- and polyfluoroalkyl substances (PFAS) via sum parameters like extractable organic fluorine (EOF) in combination with high resolution-continuum source-graphite furnace molecular absorption spectrometry (HR–CS–GFMAS) is highly promising regarding fluorine sensitivity and selectivity. However, the HR–CS–GFMAS method includes several drying and heating steps which can lead to losses of volatile PFAS before the molecular formation step using e.g., GaF formation. Hence, the method leads to a strong discrimination of PFAS within the EOF depending on their physical/chemical properties and is therefore associated with reduced accuracy. To reduce this discrepancy and to indicate realistic PFAS pollution values, an optimization of the HR–CS–GFMAS method for PFAS analysis is needed. Hence, we determined fluorine response factors of several PFAS with different physical/chemical properties upon application of systematic optimization steps. We could therefore improve the method's sensitivity for PFAS analysis using a modifier drying pre-treatment step followed by a sequential injection of sample solutions. The highest improvement in sensitivity of volatile PFAS was shown upon addition of a Mg modifier during drying pre-treatment. Thereby, during optimization the relative standard deviation of fluorine response factors could be reduced from 55 % (initial method) to 27 % (optimized method) leading to a more accurate determination of organofluorine sum parameters. The method provides an instrumental LOD and LOQ of β(F) 1.71 μg/L and 5.13 μg/L, respectively. Further validation aimed to investigate several matrix effects with respect to water matrices. Here, substance-specific behavior was observed. For example, perfluorooctanoic acid (PFOA) which was used as calibrator, showed signal suppressions upon high chloride concentrations (>50 mg/L). Hence, a thorough separation of Cl from analytes during sample preparation is needed for accurate sum parameter analysis. KW - PFAS KW - GF-AAS KW - Method optimization PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-610522 DO - https://doi.org/10.1016/j.talanta.2024.126811 VL - 281 SP - 1 EP - 11 PB - Elsevier B.V. AN - OPUS4-61052 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hallier, Dorothea C. T1 - An XPS study on X-ray radiation damage: Chemical changes to Gene-V Protein of Bacteriophage M13 N2 - X-ray photoelectron spectroscopy (XPS) is used to analyze the direct damage of ionizing radiation to a single-stranded DNA binding protein: Gene-V Protein (G5P). T2 - Science Day Uni Potsdam Institut für Biochemie und Biologie CY - Potsdam, Germany DA - 11.10.2022 KW - XPS KW - Radiaton damage KW - G5P GVP KW - Single-stranded DNA-binding protein KW - X-ray KW - DNA PY - 2022 AN - OPUS4-56541 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Silva, W. A1 - Zscherpel, Uwe A1 - Ewert, U. A1 - Lopes, R. T1 - Analysis of angular dependent spatial frequency response of Digital Coplanar Translational Laminography N2 - Digital Coplanar Translational Laminography (CTL) is a radiographic imaging technique that permits the visualization of structural details and discontinuities in the object of interest after 3D reconstruction from multiple projections. This technique becomes quite competitive regarding to computed tomography in situations of arrangements in which no complete rotation of the X-ray source - detector system around the object of interest is accessible or in cases where the part to be inspected has a high geometric asymmetry. The literature does not show many studies about image quality for different laminographic reconstructions and scan geometries. Different methodologies for measuring the Modulation Transfer Function (MTF) as a key image quality parameter for the aforementioned technique are applied. The MTF was measured using different approaches, presampled MTF or sampled MTF, both based on the Fourier Transform-Magnitude Spectrum or the square wave MTF using line pattern gauges. A sample known as Siemens Star with a converging line pattern was used to measure the circular square wave MTF. This circular MTF provides information on the direction dependent contrast transfer related to the measurement conditions, the reconstruction algorithms and the translational scan direction. For this purpose, several MTF measurements were performed in multiple angular directions. Beyond it, reconstructions were performed using different algorithms (Filtered Shifted Average) and an iterative one (MART – Multiplicative Algebraic Reconstruction Technique). Image quality analysis were done for both reconstruction methods. MART showed an image quality improvement for challenging conditions for laminographic arrangements, such as for a low number of projections (down to 25 for this study, considered as limited view, limited angle reconstruction). Additionally, a Gadolinium gauge with parallel line patterns within a range from 10 μm to 1000 μm was used to compare the square wave MTF with the sine MTFs, measured by the different techniques mentioned above. The results show that the MTF techniques presented are equivalent in this study. The results obtained for this Gadolinium plate showed a good agreement between MTF10% and SRb image measurements. The methodology presented here is used for the characterization of the frequency dependent spatial resolution of measurements obtained from different laminographic reconstruction techniques and scan geometries. Finally, from the acquisitions and reconstructions obtained with the Siemens Star, cross laminographic images were calculated in order to improve the direction dependent sensitivity. The results showed a better detectability for cross laminographic images in comparison to unidirectional coplanar translational laminographic images covering dead zones. KW - Laminography KW - Image quality KW - Modulation transfer function KW - Cross laminography KW - Reconstruction algorithms PY - 2021 DO - https://doi.org/10.1016/j.ndteint.2021.102546 SN - 0963-8695 VL - 124 SP - 1 EP - 13 PB - Elsevier Ltd. CY - Amsterdam AN - OPUS4-53845 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Vogel, Christian A1 - Urban, Klaus A1 - Ackerhans, C. A1 - Gorbushina, Anna T1 - Analysis of Carbon and Nitrogen from Atmospheric Sources by Bulk Deposition Sampling at various locations in Germany N2 - Atmospheric deposition of particulate matter is an important indicator of air pollution and a significant factor in material surface fouling. The elemental composition of this nutrient-containing dust depends largely on the exposure region and time as well as on climate. Therefore, in this paper we report an analysis of atmospheric pollutions with a self-made low-cost bulk deposition sampler directed at sampling deposition via air transport and rainfall. We used the device in diverse environments - thus comparing an urban region, an area surrounded by forest and an area mainly dominated by agriculture. The total organic carbon (TOC) and total nitrogen (TN) amounts were selected as indicator parameters and analyzed in a biweekly rhythm for three and a half and two years, respectively. The TOC value responded to particulate matter in the urban area, especially significant were the influences of the New Year's firework in urban and pollen in the rural forest area. In contrast, the TN value was more under the influence of the nitrogen emissions in the agriculture-dominated area. However, the TN value did not correlate with the NOx values in the urban area because the atmospheric nitrogen emissions in the city might originate from various emission sources. Summarizing, the TOC and TN values of the self-made low-cost bulk deposition sampler were in good agreement with environmental events of their immediate surrounding. Moreover, the selected containers and sampling procedures are universally applicable to monitor and analyze organic as well as inorganic parameters (e.g. metal ions) of atmospheric deposition. KW - Passive sampling KW - Biomonitoring KW - Air Analysis PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-609373 DO - https://doi.org/10.1016/j.envadv.2024.100583 SN - 2666-7657 VL - 17 SP - 1 EP - 9 PB - Elsevier Ltd. AN - OPUS4-60937 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Knoche, Lisa A1 - Lisec, Jan A1 - Koch, Matthias T1 - Analysis of electrochemical and liver microsomal transformation products of lasalocid by LC/HRMS N2 - Rationale: Lasalocid (LAS), an ionophore, is used in cattle and poultry farming as feed additive for its antibiotic and growth-promoting properties. Literature on transformation products (TP) resulting from LAS degradation is limited. So far, only hydroxylation is found to occur as the metabolic reaction during the LAS degradation. To investigate potential TPs of LAS, we used electrochemistry (EC) and liver microsome (LM) assays to synthesize TPs, which were identified using liquid chromatography high-resolution mass spectrometry (LC/HRMS). Methods: Electrochemically produced TPs were analyzed online by direct coupling of the electrochemical cell to the electrospray ionization (ESI) source of a Sciex Triple-TOF high resolution mass spectrometer. Then, EC-treated LAS solution was collected and analyzed offline using LC/HRMS to confirm stable TPs and improve their annotation with a chemical structure due to informative MS/MS spectra. In a complementary approach, TPs formed by rat and human microsomal incubation were investigated using LC/HRMS. The resulting data were used to investigate LAS modification reactions and elucidate the chemical structure of obtained TPs. Results: The online measurements identified a broad variety of TPs, resulting from modification reactions like (de-)hydrogenation, hydration, methylation, oxidation as well as adduct formation with methanol. We consistently observed different ion complexations of LAS and LAS-TPs (Na+; 2Na+ K+; NaNH4 +; KNH4 +). Two stable methylated EC-TPs were found, structurally annotated, and assigned to a likely modification reaction. Using LM incubation, seven TPs were formed, mostly by oxidation/hydroxylation. After the identification of LM-TPs as Na+-complexes, we identified LM-TPs as K+-complexes. Conclusion: We identified and characterized TPs of LAS using EC- and LM-based methods. Moreover, we found different ion complexes of LAS-based TPs. This knowledge, especially the different ion complexes, may help elucidate the metabolic and environmental degradation pathways of LAS. KW - Mass Spectrometry KW - Electrochemistry KW - ECR KW - Lasalocid KW - Ionophore KW - Transformation products PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-553919 DO - https://doi.org/10.1002/rcm.9349 VL - 36 IS - 18 SP - 1 EP - 10 PB - Wiley online library AN - OPUS4-55391 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hodoroaba, Vasile-Dan A1 - Terborg, R. A1 - Boehm, S. A1 - Kim, K. J. T1 - Analysis of elemental composition of Fe1-xNix and Si1-xGex alloy thin films by electron probe microanalysis and micro-focus X-ray fluorescence N2 - The present study reports on results of analysis of the elemental composition of thin films by electron probe microanalysis with energy dispersive (ED-EPMA) X-ray spectrometry in conjunction with the dedicated thin-film analysis software package Stratagem and by X-ray fluorescence in its version with a micro-focus X-ray fluorescence (μ-XRF) source attached to a scanning electron microscope (SEM). Two thin-film systems have been analyzed: Fe1-xNix on silicon wafer and Si1-xGex on Al2O3 substrate, in both cases the layers being grown to a thickness of about 200 nm by ion beam sputter deposition. Samples of five different atomic fractions have been produced and analyzed for each thin-film system. Moreover, reference samples with certified elemental composition and thickness have been also available. This study is part of an interlaboratory comparison organized in the frame of standardization technical committee ISO/TC 201 “Surface chemical analysis.” Two laboratories have been analyzed by ED-EPMA (one laboratory standardless and one laboratory using both standardless and with standards variants) and one laboratory by μ-XRF (standardless and with standards). All the elemental compositions obtained with different methods are in very good agreement for the complete two sets of five samples each. KW - Thin films KW - Elemental composition KW - FeNi KW - SiGe KW - Electron probe microanalysis KW - X-ray Fluorescence PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-509262 DO - https://doi.org/10.1002/sia.6834 SN - 0142-2421 VL - 52 IS - 12 SP - 929 EP - 932 PB - John Wiley & Sons Ltd AN - OPUS4-50926 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -