TY - JOUR A1 - Giuseppe, Pignatelli A1 - Anne, Strasse A1 - Gumenyuk, Andrey A1 - Gornushkin, Igor B. T1 - Online monitoring of 3D printing of steel via optical emission spectroscopy N2 - Additive manufacturing by laser metal deposition (LMD) requires continuous online monitoring to ensure quality of printed parts. Optical emission spectroscopy (OES) is proposed for the online detection of printing defects by monitoring minute variations in the temperature of a printed spot during laser scan. A two-lens optical system is attached to a moving laser head and focused on a molten pool created on a substrate during LMD. The light emitted by the pool is collected by an ultraviolet–visible (UV–vis) spectrometer and processed. Two metrics are used to monitor variations in the surface temperature: the spectrally integrated emission intensity and correlation coefficient. The variations in the temperature are introduced by artificial defects, shallow grooves, and holes of various widths and diameters carved on a substrate surface. The metrics show sufficient sensitivity for revealing the surface defects, except for the smallest holes with an under-millimeter diameter. Additionally, numeric simulations are carried out for the detection of emission in the UV–vis and near-infrared (NIR) spectral ranges at various surface temperatures. It is concluded that both the metrics perform better in the NIR range. In general, this work demonstrates that spectrally resolved OES suits well for monitoring surface defects during 3D metal printing. KW - Process control KW - Additive manufacturing KW - Laser metal deposition KW - Optical emission spectroscopy KW - Optical sensor PY - 2022 DO - https://doi.org/10.1515/mt-2021-2082 VL - 64 IS - 1 SP - 24 EP - 32 PB - De Gruyter AN - OPUS4-54413 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Rautenberg, Max T1 - Ca-MOFs with varying fluorination degree N2 - In current Li-ion batteries electrode materials consist typically of inorganic materials, such as LiCoO2, LiNixCoyMn1-zO2, LiFePO4, Li4Ti5O12. These materials struggle with toxicity or limited mineral resources, making them expensive. Therefore, eco-friendly, sustainable, and low-cost alternatives are researched for in recent years. A series of organic compounds were investigated as electrode materials for alkali-ion batteries. Among them organic carbonyl-based materials show reversible storage of lithium- or sodium-ions. Metal terephthalates stand out with their easy synthesis, moderate operational voltage and enhanced dissolution stability compared to other organic compounds. One degradation pathway consists of the dissolution of the electrode material by HF, formed in a side reaction by water and the fluorous electrolyte. Fluorinated metal terephthalates could offer higher dissolution stability against HF and less contamination by water due to their increased hydrophobicity. The goal of this project is the synthesis and the investigation of the formation mechanism of a series of calcium-based MOFs with increasing fluorine content. For this purpose, we aimed for the construction of calcium-based MOFs with terephthalic acid (H2-pBDC), 2-fluoro-terephthalic acid (H2-2F-pBDC), 2,3,4,5-tetrafluoroterephthalic acid (H2-pBDC-F4), isophthalic acid (H2-mBDC) and 5-fluoro-isophthalic acid (H2-5F-mBDC). T2 - SFB 1349 Wintersymposium 2022 CY - Berlin, Germany DA - 15.03.2022 KW - Mechanochemistry KW - Electrode materials KW - Fluorinated MOFs KW - In situ PXRD PY - 2022 AN - OPUS4-54478 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Lecompagnon, Julien T1 - Thermographic testing using 2D pseudo-random illumination and photothermal super resolution reconstruction N2 - Due to the diffusive nature of heat propagation in solids, the detection and resolution of internal defects with active thermography based non-destructive testing is commonly limited to a defect-depth-to-defect-size ratio greater than or equal to one. In the more recent past, we have already demonstrated that this limitation can be overcome by using a spatially modulated illumination source and photothermal super resolution-based reconstruction. Furthermore, by relying on compressed sensing and computational imaging methods we were able to significantly reduce the experimental complexity to make the method viable for investigating larger regions of interest. In this work we share our progress on improving the defect/inhomogeneity characterization using fully 2D spatially structured illumination patterns instead of scanning with a single laser spot. The experimental approach is based on the repeated blind pseudo-random illumination using modern projector technology and a high-power laser. In the subsequent post-processing, several measurements are then combined by taking advantage of the joint sparsity of the defects within the sample applying 2D-photothermal super resolution reconstruction. Here, enhanced nonlinear convex optimization techniques are utilized for solving the underlying ill-determined inverse problem for typical simple defect geometries. As a result, a higher resolution defect/inhomogeneity map can be obtained at a fraction of the measurement time previously needed. T2 - Thermosense: Thermal Infrared Applications XLIV CY - Orlando, FL, USA DA - 05.04.2022 KW - Thermography KW - Super resolution KW - NDT KW - Material testing KW - Internal defects KW - DMD KW - DLP PY - 2022 AN - OPUS4-54667 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Getenet, M. A1 - Garcia-Ruiz, J. M. A1 - Otálora, F. A1 - Emmerling, Franziska A1 - Al-Sabbagh, Dominik A1 - Verdugo-Escamilla, E. T1 - A comprehensive methodology for monitoring evaporitic mineral precipitation and hydrochemical evolution of saline lakes: The case of Lake Magadi soda brine (East African Rift Valley, Kenya) N2 - Lake Magadi, East African Rift Valley, is a hyperalkaline and saline soda lake highly enriched in Na+, K+, CO32–, Cl–, HCO3–, and SiO2 and depleted in Ca2+ and Mg2+, where thick evaporite deposits and siliceous sediments have been forming for 100 000 years. The hydrogeochemistry and the evaporite deposits of soda lakes are subjects of growing interest in paleoclimatology, astrobiology, and planetary sciences. In Lake Magadi, different hydrates of sodium carbonate/bicarbonate and other saline minerals precipitate. The precipitation sequence of these minerals is a key for understanding the hydrochemical evolution, the paleoenvironmental conditions of ancient evaporite deposits, and industrial crystallization. However, accurate determination of the precipitation sequence of these minerals was challenging due to the dependency of the different hydrates on temperature, water activity, pH and pCO2, which could induce phase transformation and secondary mineral precipitation during sample handling. Here, we report a comprehensive methodology applied for monitoring the evaporitic mineral precipitation and hydrochemical evolution of Lake Magadi. Evaporation and mineral precipitations were monitored by using in situ video microscopy and synchrotron X-ray diffraction of acoustically levitated droplets. The mineral patterns were characterized by ex situ Raman spectroscopy, X-ray diffraction, and scanning electron microscopy. Experiments were coupled with thermodynamic models to understand the evaporation and precipitation-driven hydrochemical evolution of brines. Our results closely reproduced the mineral assemblages, patterns, and textural relations observed in the natural setting. Alkaline earth carbonates and fluorite were predicted to precipitate first followed by siliceous sediments. Among the salts, dendritic and acicular trona precipitate first via fractional crystallization─reminiscent of grasslike trona layers of Lake Magadi. Halite/villiaumite, thermonatrite, and sylvite precipitate sequentially after trona from residual brines depleted in HCO3–. The precipitation of these minerals between trona crystals resembles the precipitation process observed in the interstitial brines of the trona layers. Thermonatrite precipitation began after trona equilibrated with the residual brines due to the absence of excess CO2 input. We have shown that evaporation and mineral precipitation are the major drivers for the formation of hyperalkaline, saline, and SiO2-rich brines. The discrepancy between predicted and actual sulfate and phosphate ion concentrations implies the biological cycling of these ions. The combination of different in situ and ex situ methods and modeling is key to understanding the mineral phases, precipitation sequences, and textural relations of modern and ancient evaporite deposits. The synergy of these methods could be applicable in industrial crystallization and natural brines to reconstruct the hydrogeochemical and hydroclimatic conditions of soda lakes, evaporite settings, and potentially soda oceans of early Earth and extraterrestrial planets. KW - Crystallization KW - Precipitation KW - Crystals KW - Evaporation KW - Minerals PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-546712 DO - https://doi.org/10.1021/acs.cgd.1c01391 SN - 1528-7483 VL - 22 IS - 4 SP - 2307 EP - 2317 PB - ACS Publications CY - Washington, DC AN - OPUS4-54671 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ahmadi, Samim A1 - Kästner, L. A1 - Hauffen, Jan Christian A1 - Jung, P. A1 - Ziegler, Mathias T1 - Photothermal-SR-Net: A customized deep unfolding neural network for photothermal super resolution imaging N2 - This article presents deep unfolding neural networks to handle inverse problems in photothermal radiometry enabling super-resolution (SR) imaging. The photothermal SR approach is a well-known technique to overcome the spatial resolution limitation in photothermal imaging by extracting high-frequency spatial components based on the deconvolution with the thermal point spread function (PSF). However, stable deconvolution can only be achieved by using the sparse structure of defect patterns, which often requires tedious, handcrafted tuning of hyperparameters and results in computationally intensive algorithms. On this account, this article proposes Photothermal-SR-Net, which performs deconvolution by deep unfolding considering the underlying physics. Since defects appear sparsely in materials, our approach includes trained block-sparsity thresholding in each convolutional layer. This enables to super-resolve 2-D thermal images for nondestructive testing (NDT) with a substantially improved convergence rate compared to classic approaches. The performance of the proposed approach is evaluated on various deep unfolding and thresholding approaches. Furthermore, we explored how to increase the reconstruction quality and the computational performance. Thereby, it was found that the computing time for creating high-resolution images could be significantly reduced without decreasing the reconstruction quality by using pixel binning as a preprocessing step. KW - Deep unfolding KW - Defect reconstruction KW - Elastic net KW - Inverse problems KW - Iterative shrinkage thresholding KW - Neural network KW - Nondestructive testing (NDT) KW - Photothermal imaging KW - Super resolution (SR) KW - Thermography PY - 2022 DO - https://doi.org/10.1109/tim.2022.3154803 SN - 1557-9662 VL - 71 SP - 1 EP - 9 PB - IEEE AN - OPUS4-54678 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Altenburg, T. A1 - Giese, S. A1 - Wang, S. A1 - Muth, Thilo A1 - Renard, B.Y. T1 - Ad hoc learning of peptide fragmentation from mass spectra enables an interpretable detection of phosphorylated and cross-linked peptides N2 - Mass spectrometry-based proteomics provides a holistic snapshot of the entire protein set of living cells on a molecular level. Currently, only a few deep learning approaches exist that involve peptide fragmentation spectra, which represent partial sequence information of proteins. Commonly, these approaches lack the ability to characterize less studied or even unknown patterns in spectra because of their use of explicit domain knowledge. Here, to elevate unrestricted learning from spectra, we introduce ‘ad hoc learning of fragmentation’ (AHLF), a deep learning model that is end-to-end trained on 19.2 million spectra from several phosphoproteomic datasets. AHLF is interpretable, and we show that peak-level feature importance values and pairwise interactions between peaks are in line with corresponding peptide fragments. We demonstrate our approach by detecting post-translational modifications, specifically protein phosphorylation based on only the fragmentation spectrum without a database search. AHLF increases the area under the receiver operating characteristic curve (AUC) by an average of 9.4% on recent phosphoproteomic data compared with the current state of the art on this task. Furthermore, use of AHLF in rescoring search results increases the number of phosphopeptide identifications by a margin of up to 15.1% at a constant false discovery rate. To show the broad applicability of AHLF, we use transfer learning to also detect cross-linked peptides, as used in protein structure analysis, with an AUC of up to 94%. KW - Mass spectrometry KW - Machine learning KW - Deep learning KW - Peptide identification PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-547580 DO - https://doi.org/10.1038/s42256-022-00467-7 SN - 2522-5839 VL - 4 SP - 378 EP - 388 PB - Springer Nature CY - London AN - OPUS4-54758 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Veico, V. P. A1 - Karlagina, Yu. Yu. A1 - Samokhvalov, A. A. A1 - Polyakov, D. S. A1 - Manokhin, S. S. A1 - Radaev, M. M. A1 - Odintsova, G. V. A1 - Gornushkin, Igor B. T1 - Surface Structuring and Reverse Deposition of Nanoporous Titanium Oxides by Laser Ablation of Titanium in Air N2 - The deposition of titanium oxides during titanium laser ablation in air has been experimentally and numerically investigated. A titanium sample was irradiated by nanosecond pulses from an Yb-fber laser with a beam scanned across the sample surface for its texturing. As a result, the hierarchical structure was observed consisting of a microrelief formed by the laser ablation and a nanoporous coating formed by the reverse deposition from the laser induced plasma plume. The chemical and phase composition of the nanoporous coating, as well as the morphology and structure of the surface, were studied using scanning electron microscopy, atomic force microscopy, and X-ray microanalysis. It was found that the deposit consists mostly of porous TiO2 with 26% porosity and inclusions of TiO, Ti2O3, and Ti2O3N. Optical emission spectroscopy was used to control the plasma composition and estimate the effective temperature of plasma plume. The chemical-hydrodynamic model of laser induced plasma was developed to get a deeper insight into the deposition process. The model predicts that condensed titanium oxides, formed in peripheral plasma zones, gradually accumulate on the surface during the plasma plume evolution. A satisfactory agreement between the experimental and calculated chemical composition of the plasma plume as well as between the experimental and calculated composition and thickness of the deposited film was demonstrated. This allows a cautious conclusion that the formation of condensed oxides in the plasma and their consequent deposition onto the ablation surface are among the key mechanisms of formation of porous surface films. KW - Laser ablation KW - Laser induced plasma deposition KW - Surface coating KW - Titanium dioxide KW - Hydrodynamic model KW - Plasma chemistry KW - Emission spectroscopy PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-548555 DO - https://doi.org/10.1007/s11090-022-10256-0 VL - 42 IS - 4 SP - 923 EP - 937 PB - Springer AN - OPUS4-54855 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Gornushkin, Igor B. A1 - Veiko, V. P. A1 - Karlagina, Y. Y. A1 - Samokhvalov, A. A. A1 - Polyakov, D. S. T1 - Equilibrium model of titanium laser induced plasma in air with reverse deposition of titanium oxides N2 - A chemical-hydrodynamic model of laser induced plasma is developed to study a process of deposition of titanium oxides from titanium laser induced plasma to the titanium target surface. The model is relevant to texturing and coating of titanium bone implants that is done by scanning the ablation laser across implant surfaces. Such the procedure improves the biocompatibility and durability of the implants. The model considers plasma chemical reactions, formation of condensed species inside the plasma plume, and deposition and accumulation of these species on the ablation surface. A chemical part of the model is based on minimization of Gibbs free energy of the chemical system; it is used to calculate the chemical composition of the plasma. A hydrodynamic part uses the 2D fluid-dynamic equations that model a 3D axisymmetric plasma plume and assumes the mass and energy exchange between the plasma and the surface. The initial parameters for the model are inferred from experiment. The model shows that condensed titanium oxides, mostly TiO2, form in a peripheral plasma zone and gradually adhere to the surface during the plasma plume evolution. The model predicts the major component and thickness of the deposit and can be applied for the optimization of experiments aimed at surface modification. KW - Fluid dynamic model KW - Plasma chemistry KW - Laser ablation KW - Laser induced plasma deposition KW - Surface coating KW - Titanium dioxide PY - 2022 DO - https://doi.org/10.1016/j.sab.2022.106449 SN - 0038-6987 SN - 0584-8547 VL - 193 SP - 1 EP - 7 PB - Elsevier CY - Amsterdam AN - OPUS4-54866 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Gornushkin, Igor B. T1 - A Long Way of Plasma Modeling: Personal Experience N2 - Modeling is an important tool for understanding a physical phenomenon. It helps to interpret results of experiments and optimize experimental parameters for obtaining a desirable result. Modeling laser induced plasma is beneficial for many scientific and industrial fields, e.g., analytical chemistry, pulsed laser deposition, plasma enhanced chemical vapor deposition, laser welding, additive manufacturing etc. In this presentation, a personal experience in development of a physical model of laser induced plasma will be given in a chronological sequence starting from early 2000th and until now. Over the time, the model evolved from its simple analytical form that described plasma emission spectra to its current numerical form that describes plasma dynamics, chemistry, and interaction with a substrate surface. Several examples will be given for the application of the model to practical problems such as spectroscopic chemical analysis, plasma enhanced chemical vapor deposition, and surface modification by laser ablation. T2 - XII World Conference on Laser Induced Breakdown Spectroscopy CY - Bari, Italy DA - 05.09.2022 KW - Laser induced plasma KW - CFD computational fluid dynamic KW - Plasma modeling KW - Plasma chemistry PY - 2022 AN - OPUS4-55669 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Kazlagić, Anera A1 - Vogl, Jochen T1 - Investigating the differences in 87Sr/ 86Sr isotope ratio measurements between MC-ICP-MS and MC-TIMS in cement RMs N2 - Thirteen laboratories participated in an international interlaboratory comparison for the determination of 87Sr/86Sr isotope ratios in four cement reference materials (RM) using the conventional method for 87Sr/86Sr isotope ratios analyses. Sample dissolution and Sr isolation via ion exchange chromatography were required since the cement samples were distributed as powders. Analytical preparation included the use of various digestion methods including mixed mineral acids, microwave/acid, bomb/acid digestion or borate fusion, followed by Sr separation using ion exchange chromatography. In this study, we evaluated whether any statistically significant differences were attributable to instrumental differences (i.e., MC-ICP-MS and MC-TIMS), or to laboratory-specific techniques (different sample preparation techniques, Sr isolation and the procedures for correcting the data outputs). To evaluate these effects, consensus values for cement RMs and associated standard uncertainties were estimated by fitting a linear, Gaussian mixed effects model using the R function “lmer” defined in package “lme4”. No statistically significant effects (SSE) attributable to instrumental differences regardless of whether the materials are considered together or separately were evident. There were SSE attributable to differences between laboratories for three cement RMs when the individual cements were considered separately. Since consideration or disregard for such differences does not induce significant changes in the estimate of the consensus values for the 87Sr/86Sr isotope ratios in cement RMs, these effects can safely be neglected when calculating the best estimates for the true values of 87Sr/86Sr isotope ratios in these RMs. T2 - ICP-MS Anwender*innentreffen 2022 CY - Leoben, Austria DA - 05.09.2022 KW - Conventional isotope ratio KW - Reference material KW - Metrology KW - Traceability KW - Uncertainty PY - 2022 AN - OPUS4-55682 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Cordsmeier, Leo A1 - Hahn, Marc Benjamin T1 - DNA Stability in Biodosimetry, Pharmacy and DNA Based Data-Storage: Optimal Storage and Handling Conditions N2 - DNA long-term stability and integrity is of importance for applications in DNA based bio-dosimetry, data-storage, pharmaceutical quality-control, donor insemination and DNA based functional nanomaterials. Standard protocols for these applications involve repeated freeze-thaw cycles of the DNA, which can cause detrimental damage to the nucleobases, as well as the sugar-phosphate backbone and therefore the whole molecule. Throughout the literature three hypotheses can be found about the underlying mechanisms occurring during freeze-thaw cycles. It is hypothesized that DNA single-strand breaks during freezing can be induced by mechanical stress leading to shearing of the DNA molecule, by acidic pH causing damage through depurination and beta elimination or by the presence of metal ions catalyzing oxidative damage via reactive oxygen species (ROS). Here we test these hypotheses under well defined conditions with plasmid DNA pUC19 in high-purity buffer (1xPBS) at physiological salt and pH 7.4 conditions, under pH 6 and in the presence of metal ions in combination with the radical scavengers DMSO and Ectoine. The results show for the 2686 bp long plasmid DNA, that neither mechanical stress, nor pH 6 lead to degradation during repeated freeze-thaw cycles. In contrast, the presence of metal ions (Fe2+) leads to degradation of DNA via the production of radical species. KW - DNA KW - DNA stability KW - Pharmacy KW - Reference material KW - pUC19 KW - Strand break KW - SSB KW - Dosimetry KW - Biodosimetry KW - Biologisches Dosimeter KW - DNA Dosimeter KW - Quality control KW - Plasmid DNA KW - DNA data storage KW - Nucleobase KW - Base damage KW - Base loss KW - DNA degradation KW - Metal ions KW - ROS KW - OH radical KW - Fenton Reaction KW - H2O2 KW - DNA based data storage KW - Freezing KW - Thawing KW - Mechanical stress KW - pH KW - Beta elimination KW - Ectoine KW - Ectoin KW - THP(B) KW - Radical scavenger KW - DMSO KW - Buffer KW - lN2 KW - DNA vortexing KW - AGE KW - SYBR Gold KW - Gel electrophoresis KW - DNA long term storage KW - DNA reference material PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-557148 DO - https://doi.org/10.1002/cbic.202200391 SP - 1 EP - 9 PB - Wiley-VCH GmbH AN - OPUS4-55714 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Völker, Tobias T1 - Application of LIBS to identify construction and demolition waste for circular economy N2 - Responsible treatment of the environment and resources is a key element of sustainability. The building and construction industry is one of the largest consumers of natural resources. Consequently, there is a particular need for regulations and technologies that help to create closed material cycles. From the technological point of view, such efforts are complicated by the growing material diversity and the amount of composites contained in present and future construction and demolition waste (CDW). Nowadays, simple but proven techniques like manual sorting are mainly used. However, this practice not only poses health risks and dangers to the staff performing the work, but also relies on merely obvious, visually striking differences. Automated, sensor-based sorting of these building materials could complement or replace this practice to improve processing speed, recycling rates, sorting quality, and prevailing health conditions. The preliminary results for the identification of a wide variety of building materials with LIBS are presented. T2 - XII Laser Induced Breakdown Spectroscopy (LIBS 2022) CY - Bari, Italy DA - 04.09.2022 KW - LIBS KW - Construction and demolition waste KW - Circular economy PY - 2022 AN - OPUS4-55679 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Völker, Tobias T1 - Interlaboratory comparison for quantitative chlorine analysis in cement pastes with LIBS N2 - Concrete structures often show severe damage during their lifetime. One such damage is pitting corrosion of the steel reinforcement caused by chloride ingress into the porous concrete structure. Laser-induced breakdown spectroscopy (LIBS) is a promising method in civil engineering, which is used for detection of chlorine in concrete structures in addition to conventional methods of wet chemistry. To assess LIBS as a trustful analytical technique, its accuracy and robustness is carefully tested. The presentation will outline the results of the interlaboratory comparison of chlorine quantification in cement paste samples, which was carried out by 12 laboratories in 10 countries. Two sets of samples with chloride content ranging from 0.06-1.95 wt.% in the training set and 0.23-1.51 wt.% in the test sample set (“unknowns”), with additional variations in the type of cement and chlorine source (salt type) were sent to the laboratories. The overall result demonstrates that LIBS is suitable for the quantification of the investigated sample compositions: average relative bias was mostly below 15 %. Considering that the laboratories did not receive instructions on how to perform the analysis or how to process the data, the results can be evaluated as a true status quo of the LIBS technique for this type of analysis. T2 - XII Laser Induced Breakdown Spectroscopy (LIBS 2022) CY - Bari, Italy DA - 04.09.2022 KW - LIBS KW - Chlorine KW - Cement pastes KW - Interlaboratory comparison PY - 2022 AN - OPUS4-55680 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Vogl, Jochen A1 - Oelze, Marcus T1 - Isotope reference materials N2 - The variation of isotope ratios is increasingly used to unravel natural and technical questions. In the past, the investigation and interpretation of such variations was the field of a limited number of experts. With new upcoming techniques and research topics in the last decades, such as provenance or food authenticity studies, the number of published isotope data strongly increased. Instrumental developments such as the enhancement of inductively coupled plasma mass spectrometers (ICP-MS) from an instrument for simple quantitative analysis to highly sophisticated isotope ratio machines influenced this process significantly. While in former times only experts in mass spectrometry were able to produce reliable isotope data, nowadays many laboratories, never been in touch with mass spectrometry before, produce isotope data with an ICP-MS. Isotope reference materials (iCRM) are indispensable to enable a reliable method validation or in rare cases even SI-traceability. The fast development and the broad availability of ICP-MS also lead to an expansion of the classical research areas and new elements are under investigation. Irrespective of the investigated element or the knowledge of the user all isotope ratio applications require reference materials either for correction of instrumental isotope fractionation, for method validation or to provide a common accepted basis as needed for delta measurements. This presentation will outline the basic principles and illustrate the urgent need for new iCRMs. Consequently, the production and certification of iCRMs will be discussed and illustrated by examples of already completed certification projects. Finally, plans for future iCRMs to be produced at BAM will be presented. T2 - ICP-MS Anwender*innentreffen 2022 CY - Leoben, Austria DA - 05.09.2022 KW - Absolute isotope ratio KW - Traceability KW - Metrology KW - Comparability KW - Uncertainty KW - Isotope reference materials KW - Delta scale PY - 2022 AN - OPUS4-55681 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Even, Morgane T1 - Development of a procedure for the analysis of the emissions of VVOCs – Results of a research project N2 - Since 1997, the Committee for Health-related Evaluation of Building Products (AgBB) has been developing the basis for building regulations for protection against indoor health risks that may arise when building products are used. In 2009, the AgBB decided to include relevant VVOCs in the assessment procedure. The ISO 16000-6 (2021) states that the use of the thermal desorption gas chromatography technique is appropriate for VVOCs, if adaptations are considered. However, a suitable method for the trustworthy quantification of VVOC emissions from building products and in the indoor air is still missing. This webinar will present the results of a research project on the development of a procedure for VVOC analysis: • identification of the gaps towards standardization • investigations on gas standards and the suitability of chromatography columns • investigations on sorbent combinations and water management • validation of the method and screening of VVOC emissions from building products. T2 - Webinar organized by Umweltbundesamt and BAM CY - Online meeting DA - 13.09.2022 KW - Analytical method KW - EN 16516 KW - ISO 16000-6 KW - VVOCs PY - 2022 AN - OPUS4-55693 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Deumer, J. A1 - Pauw, Brian Richard A1 - Marguet, S. A1 - Skroblin, D. A1 - Taché, O. A1 - Krumrey, M. A1 - Gollwitzer, C. T1 - Small-angle X-ray scattering: characterization of cubic Au nanoparticles using Debye’s scattering formula N2 - A versatile software package in the form of a Python extension, named CDEF (computing Debye’s scattering formula for extraordinary form factors), is proposed to calculate approximate scattering profiles of arbitrarily shaped nanoparticles for small-angle X-ray scattering (SAXS). CDEF generates a quasi-randomly distributed point cloud in the desired particle shape and then applies the open-source software DEBYER for efficient evaluation of Debye’s scattering formula to calculate the SAXS pattern (https://github.com/j-from-b/CDEF). If self-correlation of the scattering signal is not omitted, the quasi-random distribution provides faster convergence compared with a true-random distribution of the scatterers, especially at higher momentum transfer. The usage of the software is demonstrated for the evaluation of scattering data of Au nanocubes with rounded edges, which were measured at the four-crystal monochromator beamline of PTB at the synchrotron radiation facility BESSY II in Berlin. The implementation is fast enough to run on a single desktop computer and perform model fits within minutes. The accuracy of the method was analyzed by comparison with analytically known form factors and verified with another implementation, the SPONGE, based on a similar principle with fewer approximations. Additionally, the SPONGE coupled to McSAS3 allows one to retrieve information on the uncertainty of the size distribution using a Monte Carlo uncertainty estimation algorithm. KW - X-ray scattering KW - SAXS KW - Non-spherical nanoparticles KW - Nanoparticles KW - Nanomaterials KW - Debye scattering equation KW - Simulation KW - Data fitting PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-557652 DO - https://doi.org/10.1107/S160057672200499X VL - 55 IS - Pt 4 SP - 993 EP - 1001 PB - International Union of Crystallography CY - Chester, England AN - OPUS4-55765 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Vogel, Christian T1 - Analytical Challenges for PFAS in Environmental Samples - Methods, Approaches and Applicability N2 - Per- and polyfluoroalkyl substances (PFAS) are anionic, cationic and zwitterionic synthetic products, in which the hydrogen atoms on the carbon skeleton of at least one carbon atom have been completely replaced by fluorine atoms and which include up to 1.7 M compounds, depending on the definition. As a result of continuous and prolific use, mainly in aviation firefighting foams, thousands of industrial and military installations have been found to contain contaminated soil, groundwater and surface water. Furthermore, because of the continuous contamination through PFAS containing commercial products, effluents and sewage sludge from WWTPs have been shown to be an important source of PFAS discharge into the aquatic environment. In the last few years, legacy PFAS (≥C4) have been found in various environments, including soil, water and wastewater, and their environmental pathways have been partly described. Several long-chain PFAS species, and their respective salts are considered as persistent organic pollutants by the United Nations Stockholm Convention. These pollutants have been linked to altered immune and thyroid function, liver disease, lipid and insulin dysregulation, kidney disease, adverse reproductive and developmental outcomes, and cancer. A significant shift in the chemical industry towards production of short (C4-C7) and ultrashort (C1-C3) alternatives was observed in response to recently intensified regulations and restrictions on the use of long-chain (≥C8) PFAS. PFAS analysis in environmental samples is currently mainly done by liquid chromatography tandem mass spectrometry (LC-MS/MS). This efficient method is conducted in a targeted fashion analyzing a small subset of PFAS. The US EPA method for analysis of PFAS using LC-MS/MS for example currently lists 40 PFAS (≥C4). However, to get a better overview of the amount of “total PFAS,” sum parameter methods like total oxidizable precursor (TOP) assay and methods based on combustion ion chromatography (CIC) are in development. CIC results in data regarding the sum of absorbable organic fluorine (AOF) or extractable organic fluorine (EOF), which can also quantify other organically bound fluorine compounds such as fluorinated pesticides and pharmaceutical. Moreover, non-target and suspect screening mass spectrometry can be used to identify novel emerging PFAS and partly unknown fluorinated compounds in environmental samples. Furthermore, to analyze ultrashort PFAS (C1-C3), supercritical fluid chromatography (SFC), hydrophilic interaction chromatography (HILIC) and gas chromatography-mass spectrometry (GC-MS) are available, but further research is needed to develop reliable and accurate methods to quantify several ultrashort PFAS in environmental samples. Additionally, for research purpose several spectroscopical methods like X-ray photoelectron spectroscopy (XPS), fluorine K-edge X-ray absorption near-edge structure (XANES)spectroscopy, particular induced gamma-ray emission (PIGE) spectroscopy and 19F nuclear magnetic resonance (NMR) spectroscopy are available. T2 - CleanUp 2022 CY - Adelaide, Australia DA - 11.09.2022 KW - PFAS KW - Combustion ion chromatography KW - XANES spectroscopy PY - 2022 AN - OPUS4-55741 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Vogel, Christian T1 - Mechanochemical Remediation of Per- and Polyfluoroalkyl Substanzes (PFAS) in Soils N2 - Per- and polyfluoroalkyl substances (PFAS) are a large group of anionic, cationic, or zwitterionic organofluorine surfactants used in the formulations of thousands of products and consumer goods, including aqueous film-forming foams (AFFF) used to suppress aviation fires in training scenarios, non-stick cookware, fast-food wrappers, water-repellent fabrics, medical equipment. Because PFAS have been extensively used in a variety of AFFF products they can be found in soils from industrial and military installations. Current decontamination strategies of PFAS-burdened soils mainly consist of adsorption methods using adsorbents for fixation of PFAS in the ground. A second option is the utilization of a “pump and treat” process, cycling polluted soils through a washing plant leading to the concentration of the pollutants in the fine fraction. Only a subsequent, high-energy consuming pyrolysis process guarantees the total destruction of all fluorinated organic contaminants. Both approaches are cost-intensive and not intended for the direct decomposition of all PFAS contaminants. Hence, there is a great demand for innovative developments and chemical treatment technologies, dealing with new strategies of tackling the PFAS problem. Previously, mechanochemical treatment of polychlorinated organic compounds in soils showed an efficient dechlorination. Thus, we investigated mechanochemical treatment of PFAS contaminated soils with various additives in a ball mill and analyzed the PFAS defluorination with gas chromatography mass spectrometry (GCMS) and liquid chromatography tandem mass spectrometry (LC-MS/MS), respectively, as well es the fluoride mineralization by ion chromatography (IC) and fluorine K-edge X-ray absorption near-edge structure (XANES) spectroscopy. T2 - CleanUp 2022 CY - Adelaide, Australia DA - 11.09.2022 KW - PFAS KW - Mechanochemical treatment KW - XANES spectroscopy PY - 2022 AN - OPUS4-55742 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Vogel, Christian T1 - PFAS Sum Parameter and Structural Analysis N2 - Per- and polyfluoroalkyl substances (PFAS) are anionic, cationic and zwitterionic synthetic products, in which the hydrogen atoms on the carbon skeleton of at least one carbon atom have been completely replaced by fluorine atoms (see Figure 1) and which include more than 4730 compounds, depending on the definition. As a result of continuous and prolific use, mainly in aviation firefighting foams, thousands of industrial and military installations have been found to contain contaminated soil, groundwater and surface water. Furthermore, because of the continuous contamination through PFAS containing commercial products, effluents and sewage sludge from WWTPs have been shown to be an important source of PFAS discharge into the aquatic environment. In the last few years, legacy PFAS (≥C4) have been found in various environments, including soil, water and wastewater, and their environmental pathways have been partly described. To get a better overview of the amount of “total PFAS,” sum parameter methods like total oxidizable precursor (TOP) assay and methods based on combustion ion chromatography (CIC) are in development. CIC results in data regarding the sum of absorbable organic fluorine (AOF) or extractable organic fluorine (EOF), which can also quantify other organically bound fluorine compounds such as fluorinated pesticides and pharmaceutical. Additionally, for research purpose several spectroscopical methods like X-ray photoelectron spectroscopy (XPS), fluorine K-edge X-ray absorption near-edge structure (XANES) spectroscopy, particular induced gamma-ray emission (PIGE) spectroscopy and 19F nuclear magnetic resonance (NMR) spectroscopy are available. Therefore, an overview is given on various analytical techniques for PFAS in environmental samples and their application possibilities discussed for different kind of PFAS compounds T2 - CleanUp 2022 CY - Adelaide, Australia DA - 11.09.2022 KW - PFAS KW - Combustion ion chromatography KW - XANES spectroscopy KW - Soil PY - 2022 AN - OPUS4-55743 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Vogl, Jochen A1 - Rienitz, O. A1 - Pramann, A. A1 - Flierl, L. T1 - Scale Conversion and Uncertainty Calculations in Isotope Delta Measurements N2 - Isotope ratio applications are on the increase and a major part of which are delta measurements, because they are easier to perform than the determination of absolute isotope ratios while offering lower measurement uncertainties. Delta measurements use artefact-based scales and therefore scale conversions are required due to the lack of the scale defining standards. Such scale conversions often form the basis for comparing data being generated in numerous projects andtherefore need to be as accurate as possible. In practice, users are tempted to apply linear approximations, which are not sufficiently exact, because delta values are defined by nonlinear relationships. The bias of such approximations often is beyond typical measurement uncertainties and its extent can hardly be predicted. Therefore, exact calculations are advised. Here, the exact equations and the bias of the approximations are presented, and calculations are illustrated by real-world examples. Measurement uncertainty is indispensable in this context and therefore, its calculation is described as well for determining delta values but also for scale conversions. Approaches for obtaining a single delta measurement and for repeated measurements are presented. For the latter case, a new approach for calculating the measurement uncertainty is presented, which considers covariances between the isotope ratios. KW - Delta isotope standard KW - Delta scale KW - In-house calibration solution KW - Isotope ratios KW - Isotope reference material KW - Measurement uncertainty KW - Scale conversion PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-557254 DO - https://doi.org/10.1111/ggr.12450 SN - 1639-4488 VL - 46 IS - 4 SP - 773 EP - 787 PB - Wiley AN - OPUS4-55725 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Rautenberg, Max A1 - Bhattacharya, Biswajit A1 - Witt, Julia A1 - Jain, Mohit A1 - Emmerling, Franziska T1 - In situ time-resolved monitoring of mixed-ligand metal–organic framework mechanosynthesis N2 - The mechanism of mixed-ligand metal–organic framework (MOF) formation, and the possible role of intermediate single-ligand metal complexes during mechanosynthesis, have not been explored yet. For the first time, we report here in situ real-time monitoring of the mechanochemical formation mechanism of mixed-ligand MOFs. Our results show that binary phases can act as intermediates or competing products in one-pot and stepwise synthesis. KW - Mechanochemistry KW - Metal-organic-frameworks KW - In situ X-ray diffraction KW - Mixed-ligand MOFs PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-558167 DO - https://doi.org/10.1039/D2CE00803C SP - 1 EP - 4 PB - Royal Society of Chemistry AN - OPUS4-55816 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Klewe, Tim T1 - Overview of NDT techniques for moisture measurements in building materials N2 - Overview of NDT techniques for moisture measurements in building materials used in department 8 of BAM. T2 - ENBRI Expert Workshop "Hygrothermal testing - a necessity to guarantee durable buildings" CY - Brussels, Belgium DA - 21.09.2022 KW - Moisture KW - Building materials KW - GPR KW - NMR KW - Microwave PY - 2022 AN - OPUS4-55817 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 - JOUR A1 - Gornushkin, Igor B. A1 - Völker, Tobias T1 - Intrinsic Performance of Monte Carlo Calibration-Free Algorithm for Laser-Induced Breakdown Spectroscopy N2 - The performance of the Monte Carlo (MC) algorithm for calibration-free LIBS was studied on the example of a simulated spectrum that mimics a metallurgical slag sample. The underlying model is that of a uniform, isothermal, and stationary plasma in local thermodynamical equilibrium. Based on the model, the algorithm generates from hundreds of thousands to several millions of simultaneous configurations of plasma parameters and the corresponding number of spectra. The parameters are temperature, plasma size, and concentrations of species. They are iterated until a cost function, which indicates a difference between synthetic and simulated slag spectra, reaches its minimum. After finding the minimum, the concentrations of species are read from the model and compared to the certified values. The algorithm is parallelized on a graphical processing unit (GPU) to reduce computational time. The minimization of the cost function takes several minutes on the GPU NVIDIA Tesla K40 card and depends on the number of elements to be iterated. The intrinsic accuracy of the MC calibration-free method is found to be around 1% for the eight elements tested. For a real experimental spectrum, however, the efficiency may turn out to be worse due to the idealistic nature of the model, as well as incorrectly chosen experimental conditions. Factors influencing the performance of the method are discussed. KW - Laser induced breakdown spectroscopy KW - Calibration-free analysis KW - Monte Carlo algorithm PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-558016 DO - https://doi.org/10.3390/s22197149 VL - 22 IS - 19 SP - 7149 PB - MDPI AN - OPUS4-55801 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Völker, Tobias A1 - Gornushkin, Igor B. T1 - Importance of physical units in the Boltzmann plot method N2 - The Boltzmann plot is one of the most widely used methods for determining the temperature in different types of laboratory plasmas. It operates on the logarithm as a function of the dimensional argument, which assumes that the correct physical units are used. In many works using the Boltzmann method, there is no analysis of the dimension of this argument, which may be the cause of a potential error. This technical note offers a brief description of the method and shows how to correctly use physical units when using transcendental functions like the logarithm. KW - Boltzmann plot KW - Laser induced plasma PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-558039 DO - https://doi.org/10.1039/d2ja00241h SP - 1 EP - 3 PB - Royal Society of Chemistry AN - OPUS4-55803 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Singh, S. A1 - Palani, I. A. A1 - Paul, C. P. A1 - Funk, Alexander A1 - Gokuldoss, P. K. T1 - Wire Arc Additive Manufacturing of NiTi 4D Structures: Influence of Interlayer Delay N2 - Shape memory alloy structures for actuator and vibration damper applications may be manufactured using wire arc additive manufacturing (W AAM), which is one of the additive manufacturing technologies. Multilayer deposition causes heat accumulation during W AAM, which rises the preheat temperature of the previously created layer. This leads to process instabilities, which result in deviations from the desired dimensions and mechanical properties changes. During W AAM deposition of the wall structure, a systematic research is carried out by adjusting the interlayer delay from 10 to 30 s. When the delay period is increased from 10 to 30 s, the breadth decreases by 45% and the height increases by 33%. Grain refinement occurs when the interlayer delay duration is increased, resulting in better hardness, phase transformation temperature, compressive strength, and shape recovery behavior. This study shows how the interlayer delay affects the behavior of W AAM-built nickel-titanium alloy (NiTi) structures in a variety of applications. KW - Wire are additive manufacturing KW - Shape memory alloy KW - Nitinol KW - Interlayer delay PY - 2022 DO - https://doi.org/10.1089/3dp.2021.0296 SN - 2329-7662 SP - 1 EP - 11 PB - Liebert CY - New Rochelle, NY AN - OPUS4-55795 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Brence, Blaž T1 - Determination of a notch depth using ultrasonic guided waves N2 - In non-destructive testing and structural health monitoring, ultrasonic guided waves (UGWs) are of great interest for finding and characterizing structural flaws. The interaction of the waves with the flaws can often not be described analytically due to waves’ complexity. This makes numerical simulations and experiments indispensable. However, mentioned field of research is still relatively young and most of the methods focus on flaw localization, using time of flight of the reflected signal. This leaves many possibilities for further research, especially when it comes to separate analysis of different propagating modes. It is well-known that ultrasonic wave modes convert when interacting with flaws. When a fundamental mode (A0 or S0) encounters a notch, it interacts and converts to another fundamental mode. In this contribution, this effect is used to analyze the depth of a notch. Firstly, numerical simulations are presented, which show notch depth proportionality to amplitude ratio of fundamental modes. To validate these results, experiments were carried out on a metal plate with a shallow notch which was gradually deepened. UGWs were excited using a polymer-based interdigital transducer (IDT) and detected with a 3D laser Doppler vibrometer. The IDT is employed to ensure excitation of a single mode and thus to reduce the complexity of the analysis. Good agreement between numerical and experimental results has been found. The results show the potential of UGWs not only for defect reconstruction and localization, but also its precise sizing. T2 - 10th European Workshop on Structural Health Monitoring (EWSHM 2022) CY - Palermo, Italy DA - 04.07.2022 KW - Lamb waves KW - Numerical simulation KW - Selective excitation PY - 2022 AN - OPUS4-55502 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Spallanzani, Roberta A1 - Koga, K. A1 - Cichy, S. A1 - Wiedenbeck, M. A1 - Schmidt, B. A1 - Oelze, Marcus A1 - Wilke, M. T1 - Lithium and boron difusivity and isotopic fractionation in hydrated rhyolitic melts N2 - Lithium and boron are trace components of magmas, released during exsolution of a gas phase during volcanic activity. In this study, we determine the difusivity and isotopic fractionation of Li and B in hydrous silicate melts. Two glasses were synthesized with the same rhyolitic composition (4.2 wt% water), having diferent Li and B contents; these were studied in difusion-couple experiments that were performed using an internally heated pressure vessel, operated at 300 MPa in the temperature range 700–1250 °C for durations from 0 s to 24 h. From this we determined activation energies for Li and B difusion of 57±4 kJ/mol and 152±15 kJ/mol with pre-exponential factors of 1.53 × 10–7 m2/s and 3.80× 10–8 m2 /s, respectively. Lithium isotopic fractionation during difusion gave β values between 0.15 and 0.20, whereas B showed no clear isotopic fractionation. Our Li difusivities and isotopic fractionation results difer somewhat from earlier published values, but overall confrm that Li difusivity increases with water content. Our results on B difusion show that similarly to Li, B mobility increases in the presence of water. By applying the Eyring relation, we confrm that B difusivity is limited by viscous fow in silicate melts. Our results on Li and B difusion present a new tool for understanding degassing-related processes, ofering a potential geospeedometer to measure volcanic ascent rates. KW - Hydrated silicate melts KW - Stable isotopes KW - Diffusion KW - Isotopic fractionation PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-554496 DO - https://doi.org/10.1007/s00410-022-01937-2 VL - 177 IS - 8 SP - 1 EP - 17 PB - Springer AN - OPUS4-55449 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hauffen, J. C. A1 - Kästner, L. A1 - Ahmadi, Samim A1 - Jung, P. A1 - Caire, G. A1 - Ziegler, Mathias T1 - Learned block iterative shrinkage thresholding algorithm for photothermal super resolution imaging N2 - Block-sparse regularization is already well known in active thermal imaging and is used for multiple-measurement-based inverse problems. The main bottleneck of this method is the choice of regularization parameters which differs for each experiment. We show the benefits of using a learned block iterative shrinkage thresholding algorithm (LBISTA) that is able to learn the choice of regularization parameters, without the need to manually select them. In addition, LBISTA enables the determination of a suitable weight matrix to solve the underlying inverse problem. Therefore, in this paper we present LBISTA and compare it with state-of-the-art block iterative shrinkage thresholding using synthetically generated and experimental test data from active thermography for defect reconstruction. Our results show that the use of the learned block-sparse optimization approach provides smaller normalized mean square errors for a small fixed number of iterations. Thus, this allows us to improve the convergence speed and only needs a few iterations to generate accurate defect reconstruction in photothermal super-resolution imaging. KW - Thermography KW - Laser KW - Machine learning KW - Optimization KW - Non-destructive testing KW - NDT KW - Neural network KW - Defect reconstruction KW - Block-sparsity KW - Active thermal imaging KW - Regularization KW - Laser thermography PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-554598 DO - https://doi.org/10.3390/s22155533 SN - 1424-8220 VL - 22 IS - 15 SP - 1 EP - 15 PB - MDPI CY - Basel AN - OPUS4-55459 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Lugovtsova, Yevgeniya T1 - Application of Temperature Compensation Strategies for Ultrasonic Guided Waves to Distributed Sensor Networks N2 - The application of temperature compensation strategies is crucial in structural health monitoring approaches based on guided waves. Actually, the varying temperature influences the performance of the inspection system inducing false alarms or missed detection, with a consequent reduction of reliability and impact on probability of detection (POD). This paper quantitatively describes two different methods to compensate the temperature effect, namely the optimal baseline selection (OBS) and the baseline signal stretch (BSS) extending their application to the case of a distributed sensor networks (DSN). This latter introduces a number of possible data to explore compensation strategies which do not necessarily returns univocal results. Hence, a decision framework is needed, which takes into consideration multiple ultrasonic time traces with different arrival times and amplitude. In detail, the effect of temperature separation between baseline time-traces in OBS are investigated considering multiple couples of sensors employed in the DSN. A combined strategy that uses both OBS and a frequent value warning is introduced to find the more probable temperature with increasing reliability of the assessment. The same procedure is applied using the BSS algorithm. Finally, the use of both approaches is introduced, comparing the capability of the mixed algorithm to correctly sort temperature information from OBS and then apply the BSS combining the frequent value warning to have a unique correction all over the DSN. Theoretical results are compared, using data from two several experiments, which use different frequency analysis with either predominantly A0 mode or S0 mode data or both. The focus is given on the fact that different paths are available in a sensor network and several possible combinations of results are available. Nonetheless, introducing a frequent value warning it is possible to increase the efficiency of the OBS and BSS approaches making use of fewer signal processing algorithms. These confirm that the performance of OBS quantitatively agrees with predictions. In addition, the possibility to combine BSS approached also demonstrates that the use of compensation strategies improves detectability and localization of damage even in a DSN. This result can be used to improve the SHM system reliability, with promising perspectives in increasing POD. T2 - ASME 2022 49th Annual Review of Progress in Quantitative Nondestructive Evaluation (QNDE2022) CY - San Diego, CA, USA DA - 25.07.2022 KW - Performance assessment KW - Elastic waves KW - Structural Health Monitoring PY - 2022 AN - OPUS4-55427 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Reuter, T. A1 - Plotzki, David A1 - Borges de Oliveira, F. A1 - Wohlgemuth, F. A1 - Bauer, F. A1 - Ballach, F. A1 - Kimmig, W. A1 - Wagner, G. A1 - Watzl, C. A1 - Weiß, D. A1 - Hausotte, T. T1 - Numerical measurement uncertainty evaluation for X-ray computed tomography using simulations – A first approach to build a digital twin N2 - The ability of industrial X-ray computed tomography (CT) to scan an object with several internal and external features at once causes increasing adoption in dimensional metrology. In order to evaluate the quality of a measurement value, the task-specific measurement uncertainty has to be determined. Currently, VDI/VDE 2630 part 2.1 gives a guideline to determine the uncertainty of CT measurements experimentally by conducting repeated measurements. This is costly and time-consuming. Thus, the aim is to determine the task-specific measurement uncertainty numerically by simulations (e. g. according to the guide to expression of uncertainty in measurement (GUM) Supplement 1). To achieve that, a digital twin is necessary. This contribution presents a simple first approach how a digital twin can be built. In order to evaluate this approach, a study comparing measurements and simulations of different real CT systems was carried out by determining the differences between the measurement results of the digital twin and of the measurement results of the real-world CT systems. The results have shown a moderate agreement between real and simulated data. To improve on this aspect, a standardized method to characterize CT systems and methods to implement CT parameters into the simulation with sufficient accuracy will be developed. N2 - Die industrielle Röntgencomputertomografie (CT) wird durch ihre Fähigkeit, ein Messobjekt mit unterschiedlichen inneren und äußeren Merkmalen auf einmal zu messen, immer häufiger auch in der dimensionellen Messtechnik eingesetzt. Um die Güte eines Messwertes beurteilen zu können, muss die aufgabenspezifische Messunsicherheit ermittelt werden. Mit der Richtlinie VDI/VDE 2630 Blatt 2.1 kann derzeit die aufgabenspezifische Messunsicherheit von CT-Messungen experimentell durch eine Vielzahl an Wiederholmessungen ermittelt werden. Diese Vorgehensweise ist allerdings kosten- und zeitintensiv. Daher wird die Bestimmung der aufgabenspezifischen Messunsicherheit numerisch durch Simulationen angestrebt (z. B. Leitfaden zur Angabe der Unsicherheit beim Messen (GUM) Supplement 1). Um dieses Ziel zu erreichen, ist es notwendig, einen Digitalen Zwilling von der Messung mit dem verwendeten CT-System zu erstellen. Dieser Beitrag stellt einen ersten Ansatz zur Erstellung eines Digitalen Zwillings vor. Um diesen anschließend zu testen, wurden in einem ersten Test mehrere CT-Scans auf verschiedenen Anlagen durchgeführt und anschließend anhand der verfügbaren Parameter simuliert. Um die Qualität des jeweiligen Digitalen Zwillings einschätzen zu können, wurden die Abweichungen der resultierenden Messwerte von ihren jeweiligen Sollwerten miteinander verglichen. Die Ergebnisse zeigten eine bedingte Übereinstimmung zwischen realen und simulierten Daten. Um diese zu verbessern, wird eine standardisierte Methode zur Charakterisierung der realen CT-Systeme angestrebt. Darüber hinaus sollten Methoden entwickelt werden, die Charakterisierungsparameter in einer Simulationsumgebung hinreichend genau umzusetzen. KW - Computed tomography KW - Measurement uncertainty KW - Simulation KW - Digital twin PY - 2022 DO - https://doi.org/10.1515/teme-2022-0025 SP - 1 EP - 16 PB - De Gruyter CY - Berlin AN - OPUS4-55428 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Lugovtsova, Yevgeniya T1 - Towards Characterisation of Elastic Constants of Composite Materials by means of Ultrasonic Guided Waves N2 - The availability of non-destructive methods is particularly important for composites, e.g., carbon or glass fiber-reinforced polymers because their properties strongly depend on the manufacturing process and in-service conditions. Composites are mostly used in thin-walled components which are perfectly suited for the characterisation with ultrasonic guided waves (UGWs). In this contribution, we demonstrate sensitivities of UGW to different elastic constants of a composite material. Then we present a characterisation procedure which can be used to in-fer elastic properties. Our approach is based on an inverse procedure in which the numeri-cally calculated dispersion curves are fitted to the measured curves. The acquisition is done by applying a broadband piezoelectric transducer (PZT) to excite various UGW modes and a 3D laser Doppler vibrometer (3D LDV) to record them. Compared to the approaches based on laser excitation, the PZT provides a better signal-to-noise ratio because more energy is brought into the structure. Whereas the 3D LDV compared to a 1D LDV or a PZT allows cap-turing in-plane and out-of-plane components giving more dispersion information for a better characterisation. Since the inverse procedure requires many iterations before elastic prop-erties are retrieved, an efficient tool for the calculation of the dispersion curves is necessary. For this, the Scaled Boundary Finite Element Method is used. All in all, a good agreement be-tween theoretical and experimental curves is demonstrated. T2 - ASME 2022 49th Annual Review of Progress in Quantitative Nondestructive Evaluation (QNDE2022) CY - San Diego, CA, USA DA - 25.07.2022 KW - Carbon fibre reinforced polymer KW - Glass fibre reinforced polymer KW - Inverse procedure PY - 2022 AN - OPUS4-55425 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Gaal, Mate T1 - Sending and receiving acoustic waves using atmospheric pressure plasmas N2 - Atmospheric pressure plasmas interact in various physical ways with their surroundings. They release heat and generate charge carriers, which leads to two effects. The first effect is the generation of acoustic waves due to heat release, known as the thermoacoustic effect, and the second effect is the perturbation of the resting fluid provoked by the release of charge carriers, called “ionic wind”. The direct connection between the charge carrier production of the discharge arrangement and the surroundings also allows the detection of acoustic waves by tracking the electrical current of the arrangement. This contribution introduces a multi-fluid model approach to describe the acoustic interaction of atmospheric plasmas. In addition, we present experimental results on commercially available and in-house fabricated discharge arrangements for either emitting or receiving acoustic waves. T2 - DAGA 2020 - 46. Jahrestagung für Akustik CY - Stuttgart, Germany DA - 22.03.2022 KW - Luftgekoppelte Ultraschallprüfung KW - Plasma KW - Ultraschallwandler PY - 2022 AN - OPUS4-54616 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kittner, Maria A1 - Kerndorff, A. A1 - Ricking, M. A1 - Bednarz, M. A1 - Obermaier, N. A1 - Lukas, M. A1 - Asenova, M. A1 - Bordós, G. A1 - Eisentraut, Paul A1 - Hohenblum, P. A1 - Hudcova, H. A1 - Humer, F. A1 - István, T. G. A1 - Kirchner, M. A1 - Marushevska, O. A1 - Nemejcová, D. A1 - Oswald, P. A1 - Paunovic, M. A1 - Sengl, M. A1 - Slobodnik, J. A1 - Spanowsky, K. A1 - Tudorache, M. A1 - Wagensonner, H. A1 - Liska, I. A1 - Braun, U. A1 - Bannick, C. G. T1 - Microplastics in the Danube River Basin: A First Comprehensive Screening with a Harmonized Analytical Approach N2 - In this study, carried out within the Joint Danube Survey 4, a comprehensive microplastic screening in the water column within a large European river basin from its source to estuary, including major tributaries, was realized. The objective was to develop principles of a systematic and practicable microplastic monitoring strategy using sedimentation boxes for collection of suspended particulate matter followed by its subsequent analysis using thermal extraction desorption-gas chromatography/mass spectrometry. In total, 18 sampling sites in the Danube River Basin were investigated. The obtained suspended particulate matter samples were subdivided into the fractions of >100 μm and <100 μm and subsequently analyzed for microplastic mass contents. The results showed that microplastics were detected in all samples, with polyethylene being the predominant polymer with maximum contents of 22.24 μg/mg, 3.23 μg/mg for polystyrene, 1.03 μg/mg for styrene-butadiene-rubber, and 0.45 μg/mg for polypropylene. Further, polymers such as different sorts of polyester, polyacrylates, polylactide, and natural rubber were not detected or below the detection limit. Additional investigations on possible interference of polyethylene signals by algae-derived fatty acids were assessed. In the context of targeted monitoring, repeated measurements provide more certainty in the interpretation of the results for the individual sites. Nevertheless, it can be stated that the chosen approach using an integrative sampling and determination of total plastic content proved to be successful. KW - Thermal extraction desorption-gas chromatography/mass spectrometry (TED-GC/MS), monitoring KW - Microplastics KW - River KW - Suspended particulate matter (SPM) KW - Sedimentation box (SB) PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-551444 DO - https://doi.org/10.1021/acsestwater.1c00439 VL - 2 IS - 7 SP - 1174 EP - 1181 PB - ACS Publications AN - OPUS4-55144 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Coplen, T. B. A1 - Holden, N. E. A1 - Ding, T. A1 - Meijer, H. A. J. A1 - Vogl, Jochen A1 - Zhu, X. T1 - The Table of Standard Atomic Weights—An exercise in consensus N2 - The present Table of Standard Atomic Weights (TSAW) of the elements is perhaps one of the most familiar data sets in science. Unlike most parameters in physical science whose values and uncertainties are evaluated using the “Guide to the Expression of Uncertainty in Measurement” (GUM), the majority of standard atomic weight values and their uncertainties are consensus values, not GUM-evaluated values. The Commission on Isotopic Abundances and Atomic Weights of the International Union of Pure and Applied Chemistry (IUPAC) regularly evaluates the literature for new isotopic-abundance measurements that can lead to revised standard atomic-weight values, Ar(E) for element E. The Commission strives to provide utmost clarity in products it disseminates, namely the TSAW and the Table of Isotopic Compositions of the Elements (TICE). In 2016, the Commission recognized that a guideline recommending the expression of uncertainty listed in parentheses following the standard atomic-weight value, for example, Ar(Se) = 78.971(8), did not agree with the GUM, which suggests that this parenthetic notation be reserved to express standard uncertainty, not the expanded uncertainty used in the TSAW and TICE. In 2017, to eliminate this noncompliance with the GUM, a new format was adopted in which the uncertainty value is specified by the “±” symbol, for example, Ar(Se) = 78.971 ± 0.008. To clarify the definition of uncertainty, a new footnote has been added to the TSAW. This footnote emphasizes that an atomic-weight uncertainty is a consensus (decisional) uncertainty. Not only has the Commission shielded users of the TSAW and TICE from unreliable measurements that appear in the literature as a result of unduly small uncertainties, but the aim of IUPAC has been fulfilled by which any scientist, taking any natural sample from commerce or research, can expect the sample atomic weight to lie within Ar(E) ± its uncertainty almost all of the time. KW - Atomic weight KW - Standard atomic weight KW - Uncertainty PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-551299 DO - https://doi.org/10.1002/rcm.8864 SN - 1097-0231 VL - 36 IS - 15 SP - 1 EP - 15 PB - Wiley AN - OPUS4-55129 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - El-Athman, Rukeia T1 - The BAM Data Store – an institutional RDM framework for Materials Science and Engineering N2 - In view of the increasing digitization of research and the use of data-intensive measurement and analysis methods, research institutions and their staff are faced with the challenge of documenting a constantly growing volume of data in a comprehensible manner, archiving them for the long term, and making them available for discovery and re-use by others in accordance with the FAIR principles. At BAM, we aim to facilitate the integration of research data management (RDM) strategies during the whole research cycle from the creation and standardized description of materials datasets to their publication in open repositories. To this end, we present the BAM Data Store, a central system for internal RDM that fulfills the heterogenous demands of materials science and engineering labs. The BAM Data Store is based on openBIS, an open-source software developed by the ETH Zurich that has originally been created for life science laboratories but that has since been deployed in a variety of research domains. The software offers a browser-based user interface for the digital representation of lab inventory entities (e.g., samples, chemicals, instruments, and protocols) and an electronic lab notebook for the standardized documentation of experiments and analyses. To investigate whether openBIS is a suitable framework for the BAM Data Store, we carried out a pilot phase during which five research groups with employees from 16 different BAM divisions were introduced to the software. The pilot groups were chosen to represent a diverse array of domain use cases and RDM requirements (e.g., small vs big data volume, heterogenous vs structured data types) as well as varying levels of prior IT knowledge on the users’ side. Overall, the results of the pilot phase are promising: While the creation of custom data structures and metadata schemas can be time-intensive and requires the involvement of domain experts, the system offers specific benefits in the form of a simplified documentation and automation of research processes, as well as constituting a basis for data-driven analysis. In this way, heterogeneous research workflows in various materials science research domains could be implemented, from the synthesis and characterization of nanomaterials to the monitoring of engineering structures. In addition to the technical deployment and the development of domain-specific metadata standards, the pilot phase also highlighted the need for suitable institutional infrastructures, processes, and role models. An institute-wide rollout of the BAM Data Store is currently being planned. T2 - Analytica Conference 2022 CY - Munich, Germany DA - 21.06.2022 KW - BAM Data Store KW - Forschungsdatenmanagement KW - Research data management KW - OpenBIS PY - 2022 AN - OPUS4-55139 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Vogl, Jochen T1 - IRWG strategy update N2 - This talk presents a strategy update of the Isotope Ratio Working Group of CCQM. The focus is on future comparisons and the promotion of international comparability. T2 - IRWG Meeting CY - Online meeting DA - 12.05.2022 KW - Isotope ratio KW - Traceability KW - Metrology PY - 2022 AN - OPUS4-55160 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Vogl, Jochen T1 - Plan for comparison on absolute Cu isotope ratios by applying the isotope mixture approach N2 - Based on a previously circulated questionnaire, the plan for a key comparison is presented which focuses on the determination of absolute copper isotope ratios by the means of synthetic isotope mixtures. T2 - IRWG Meeting CY - Online meeting DA - 12.05.2022 KW - Absolute isotope ratio KW - Traceability KW - CCQM PY - 2022 AN - OPUS4-55161 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Vogl, Jochen T1 - CCQM-P213: BAM procedure for obtaining Cu delta values N2 - BAM participated in the CCQM pilot study P213 for obtaining copper isotope delta values. This presentations provides details on the MC-ICP-MS based measruement procedure, which has been applied to obtain such copper delta values. T2 - IRWG Meeting CY - Online meeting DA - 12.05.2022 KW - Isotope delta value KW - Copper KW - Metrology KW - Traceability PY - 2022 AN - OPUS4-55162 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Gornushkin, Igor B. T1 - Modeling, Diagnostics and Applications of Laser Induced Plasma N2 - Laser-induced plasmas are widely used in many areas of science and technology; examples include spectrochemical analysis, thin film deposition, and material processing. Several topics will be addressed. First, general phenomenology of laser-induced plasmas will be discussed. Then, a chemical model will be presented based on a coupled solution of Navier-Stokes, state, radiative transfer, material transport, and chemical equations. Results of computer simulations for several chemical systems will be shown and compared to experimental observations obtained by optical imaging, spectroscopy, and tomography. The latter diagnostic tools will also be briefly discussed. Finally, a prospective application of laser-induced plasma and plasma modeling will be illustrated on the example of chemical vapor deposition of molybdenum borides and micro processing and coating of titanium dental implants. T2 - University of Saragossa, Department of Chemistry CY - Saragossa, Spain DA - June 30, 2022 KW - Laser ablation KW - Laser induced plasma KW - Plasma modeling KW - Plasma diagnostics KW - Surface coating PY - 2022 AN - OPUS4-55166 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Klewe, Tim T1 - Laser-based sorting of construction and demolition waste for the circular economy N2 - Closed material cycles and unmixed material fractions are required to achieve high recovery and recycling rates in the building industry. The growing diversity of construction and demolition waste is leading to increasing difficulties in separating the individual materials. Manual sorting involves many risks and dangers for the executing staff and is merely based on obvious, visually detectable differences for separation. An automated, sensor-based sorting of these building materials could complement or replace this practice to improve processing speed, recycling rates, sorting quality, and prevailing health conditions. A joint project of partners from industry and research institutions approaches this task by investigating and testing the combination of laser-induced breakdown spectroscopy (LIBS) and visual (VIS)/ near-infrared (NIR) spectroscopy. Joint processing of information (data fusion) is expected to significantly improve the sorting quality of various materials like concrete, main masonry building materials, organic components, etc., and may enable the detection and separation of impurities such as SO3-containing building materials (gypsum, aerated concrete, etc.). Focusing on Berlin as an example, the entire value chain will be analyzed to minimize economic/technological barriers and obstacles at the cluster level and to sustainably increase recovery and recycling rates. First LIBS measurements show promising results in distinguishing various material types. A meaningful validation shall be achieved with further practical samples. Future works will investigate the combination of LIBS and VIS/NIR spectroscopy in a fully automated measurement setup with conveyor belt speeds of 3 m/s. T2 - 6th fib Congress 2022 CY - Oslo, Norway DA - 12.06.2022 KW - LIBS KW - Recycling KW - Construction and demolition waste KW - Sorting PY - 2022 AN - OPUS4-55120 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ziegler, Mathias T1 - Thermographic super resolution reconstruction using 2D pseudo-random pattern illumination N2 - Thermographic non-destructive testing is based on the interaction of thermal waves with inhomogeneities. The propagation of thermal waves from the heat source to the inhomogeneity and to the detection surface according to the thermal diffusion equation leads to the fact that two closely spaced defects can be incorrectly detected as one defect in the measured thermogram. In order to break this spatial resolution limit (super resolution), the combination of spatially structured heating and numerical methods of compressed sensing can be used. The improvement of the spatial resolution for defect detection then depends in the classical sense directly on the number of measurements. Current practical implementations of this super resolution detection still suffer from long measurement times, since not only the achievable resolution depends on performing multiple measurements, but due to the use of single spot laser sources or laser arrays with low pixel count, also the scanning process itself is quite slow. With the application of most recent high-power digital micromirror device (DMD) based laser projector technology this issue can now be overcome. T2 - ICPPP21: International Conference on Photoacoustic and Photothermal Phenomena CY - Bled, Slovenia DA - 19.06.2022 KW - Thermography KW - Super resolution KW - NDT KW - Inspection KW - Internal defects KW - DMD KW - DLP PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-551224 UR - https://indico.ung.si/event/5/contributions/237/ AN - OPUS4-55122 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Simon, Fabian T1 - A fast and simple PFAS extraction method for soil sample analysis using HR-CS-GFMAS N2 - Per- and polyfluorinated alkyl substances (PFASs) are a substance class of over 4730 individual compounds. Several PFASs are extremely persistent, bioaccumulative and toxic. The analysis of PFASs is challenging because of their different chemical and physical properties as well as the high number of target substances. 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 a realistic PFAS pollution level. PFAS sum parameters compromise 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 indirect 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 describe a fast and simple extraction method for the determination of the EOF using HR-CS-GFMAS in soil samples. Common approaches for the EOF determination use solid phase extraction (SPE). To omit the bias of this time consuming and expensive step we optimized a fast and simple SPE-free extraction method. The developed extraction method consists of a liquid-solid extraction using acidified methanol. Comparison of the method with and without an SPE clean-up step revealed a drastic underestimation of EOF concentrations using SPE. In the next step, the applicability of our method was tested for other solid matrices. In view of steadily increasing numbers of PFASs, our method will make an important contribution in assessing the pollution situation as well as support policy makers in deriving exposure limits for PFASs in the future. T2 - Analytica conference CY - München, Germany DA - 21.06.2022 KW - PFAS KW - HR-CS-GFMAS KW - Soil KW - Fluorine KW - SPE PY - 2022 AN - OPUS4-55124 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Wilke, Olaf A1 - Seeger, Stefan A1 - Brödner, Doris A1 - Erdmann, Kerstin A1 - Rasch, Fabian T1 - Chemical characterization of ultra-fine particles released from laser printers N2 - 11 laser printers from 5 manufacturers were purchased in 2017 and tested for their UFP emissions. Size resolved sampling of the emitted particles was done with a 13 stage (30 nm to 10 µm) low pressure cascade impactor. The sampled particles were analysed for their chemical composition by thermal extraction (vaporization at 290°C) followed by GC-MS analysis. High boiling cyclic siloxanes (D10 to D16) were detected as constituents of UFP from laser printers. In comparison to measurements in 2008, aliphatic long-chain alkanes (C22 to C34) were detected additionally as chemical constituents of UFP from most of the tested printers and their amounts were higher than for cyclic siloxanes. Printers of one manufacturer showed very low UPF emissions compared to the other manufacturers. T2 - Indoor Air Conference 2022 CY - Kuopio, Finland DA - 12.06.2022 KW - UFP KW - Thermal extraction KW - Cascade impactor PY - 2022 SP - 1 EP - 4 AN - OPUS4-55106 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Wilke, Olaf T1 - Chemical characterization of ultra-fine particles released from laser printers N2 - 11 laser printers from 5 manufacturers were purchased in 2017 and tested for their UFP emissions. Size resolved sampling of the emitted particles was done with a 13 stage (30 nm to 10 µm) low pressure cascade impactor. The sampled particles were analysed for their chemical composition by thermal extraction (vaporization at 290°C) followed by GC-MS analysis. High boiling cyclic siloxanes (D10 to D16) were detected as constituents of UFP from laser printers. In comparison to measurements in 2008, aliphatic long-chain alkanes (C22 to C34) were detected additionally as chemical constituents of UFP from most of the tested printers and their amounts were higher than for cyclic siloxanes. Printers of one manufacturer showed very low UPF emissions compared to the other manufacturers. T2 - Indoor Air Conference 2022 CY - Kuopio, Finland DA - 12.06.2022 KW - UFP KW - Thermal extraction KW - Cascade impactor PY - 2022 AN - OPUS4-55107 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hieu, D.T. A1 - Kosslick, H. A1 - Riaz, M. A1 - Schulz, A. A1 - Springer, A. A1 - Frank, M. A1 - Jäger, Christian A1 - Minh Thu, N.T. A1 - Son, L.T. T1 - Acidity and Stability of Bronsted Acid Sites in Green Clinoptilolite Catalysts and Catalytic Performance in the Etherification of Glycerol N2 - Natural zeolite clinoptilolite CLIN with a framework ratio of Si/Al ≥ 4 containing mainly potassium and calcium ions in its internal channel system was used as a starting material. The acidic HCLIN catalysts were prepared under soft conditions avoiding the use of environmental less benign mineral acids. The starting material was ion exchanged using a 0.2 M aqueous ammonium nitrate solution at a temperature 80 ◦C for 2 h. The obtained NH4CLIN was converted into the acid HCLIN catalyst by calcination at 300–600 ◦C. The obtained samples were characterized by XRD, FTIR, SEM/TEM, AAS, and EDX element mapping. The state of aluminium and silicon was studied by 27Al- and 29SiMAS NMR spectroscopy. The textural properties of the catalysts were investigated by nitrogen adsorption and desorption measurements. The Brønsted acidity of the HCLIN catalysts was studied by temperature-programmed decomposition of the exchanged ammonium ions releasing ammonia as well as 1H MAS NMR, {1H–27Al} Trapdor, and {1H–27Al} Redor experiments. The strongly agglomerated samples were crystalline and thermally stable up to >500 ◦C. Although a part of the clinoptilolite framework is maintained up to 600 ◦C, a loss of crystallinity is already observed starting from 450 ◦C. The specific surface areas of the starting CLIN and ammonium exchanged NH4CLIN are low with ca. 26 m2/g. The pores are nearly blocked by the exchangeable cations located in the zeolite pores. The thermal decomposition of the ammonium ions by calcination at 400 ◦C causes an opening of the pore entrances and a markable increase in the specific micropore area and micropore volume to ca. 163 m2/g and 0.07 cm3/g, respectively. It decreases with further rising calcination temperature indicating some structural loss. The catalysts show a broad distribution of Brønsted acid sites (BS) ranging from weak to strong sites as indicated the thermal decomposition of exchanged ammonium ions (TPDA). The ammonium ion decomposition leaving BS, i.e., H+ located at Al–O–Si framework bridges, starts at ≥250 ◦C. A part of the Brønsted sites is lost after calcination specifically at 500 ◦C. It is related to the formation of penta-coordinated aluminium at the expense of tetrahedral framework aluminium. The Brønsted sites are partially recreated after repeated ammonium ion exchange. The catalytic performance of the acidic HCLIN catalysts was tested in the etherification of glycerol as a green renewable resource with different C1 -C4 alcohols. The catalysts are highly active in the etherification of glycerol, especially with alcohols containing the branched, tertiary alkyl groups. Highest activity is observed with the soft activated catalyst HCLIN300 (300 ◦C, temperature holding time: 1 min). A total of 78% conversion of glycerol to mono and di ether were achieved with tert-butanol at 140 ◦C after 4 h of reaction. The mono- and di-ether selectivity were 75% and 25%, respectively. The catalyst can be reused. KW - Etherification KW - Glycerol KW - Zeolite KW - Clinoptilolite KW - Bronsted acidity KW - Dehydroxylation PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-546982 DO - https://doi.org/10.3390/catal12030253 VL - 12 IS - 3 SP - 1 EP - 24 PB - MDPI AN - OPUS4-54698 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hirschberg, L. A1 - Bake, Friedrich A1 - Knobloch, K. A1 - Hulshoff, S. A1 - Hirschberg, A. T1 - Experimental investigations of indirect noise due to modulation of axial vorticity and entropy upstream of a choked nozzle N2 - An experimental cold-gas study of the response of a choked convergent–divergent nozzle to swirl perturbations is presented. The perturbations were obtained by means of upstream unsteady tangential injections into initially steady flows with different values of steady background swirl. The swirl perturbations induced changes in the axial mass-flow rate, due to either their ingestion or evacuation by the nozzle. This in turn caused a downstream acoustic response. For low-intensity background swirl the responses were found to be similar to those obtained without steady background swirl. Perturbations of a high-intensity background swirl led to different effects. For long injection times, the negative mass-flow rate modulation occurred in two stages. The first stage was similar to that of the background-swirl free case. The second stage occurred after a short time delay, and induced a much stronger negative acoustic response. This unexpected behavior suggests that a significant part of the tangentially injected fluid flows upstream inducing an accumulation of swirl, which is – after tangential injection is ceased – suddenly cleared out through the nozzle. A scaling rule for the amplitudes of these acoustic responses is reported. Furthermore, quasi-steady models, based on steady-state measurements are proposed. These models predict the downstream acoustic response amplitude within a factor two. Additionally, preliminary empirical evidence of the effect of swirl on the downstream acoustic response due to the interaction of entropy patches with a choked nozzle is reported. This was obtained by comparison of sound produced by abrupt radial or tangential sonic injection, upstream from the choked nozzle, of air from a reservoir at room temperature to that from a reservoir with a higher stagnation temperature. Because the mass flow through the nozzle does not increase instantaneously, the injected higher-enthalpy air accumulates upstream of the injection-port position in the main flow. This eventually induces a large downstream acoustic pulse when tangential injection is interrupted. The magnitude of the resulting sound pulse can reach that of a quasi-steady response of the nozzle to a large air patch with a uniform stagnation temperature equal to that of the upstream-injected heated air. This hypothesis is consistent with the fact that the initial indirect-sound pulse is identical to one obtained with unheated air injection. The authors posit that – given all of the insight gleaned from them in this case – acoustic measurements of indirect sound appear to be a potentially useful diagnostic tool. KW - Aeroacoustics KW - Indirect combustion noise KW - Vorticity noise KW - Entropy noise KW - Swirl PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-548331 DO - https://doi.org/10.1016/j.jsv.2022.116989 SN - 0022-460X VL - 532 SP - 1 EP - 22 PB - Elsevier Ltd. AN - OPUS4-54833 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Lecompagnon, Julien A1 - Ahmadi, Samim A1 - Hirsch, Philipp Daniel A1 - Rupprecht, C. A1 - Ziegler, Mathias T1 - Thermographic detection of internal defects using 2D photothermal super resolution reconstruction with sequential laser heating N2 - Thermographic photothermal super resolution reconstruction enables the resolution of internal defects/inhomogeneities below the classical limit, which is governed by the diffusion properties of thermal wave propagation. Based on a combination of the application of special sampling strategies and a subsequent numerical optimization step in post-processing, thermographic super resolution has already proven to be superior to standard thermographic methods in the detection of one-dimensional defect/inhomogeneity structures. In our work, we report an extension of the capabilities of the method for efficient detection and resolution of defect cross sections with fully two-dimensional structured laser-based heating. The reconstruction is carried out using one of two different algorithms that are proposed within this work. Both algorithms utilize the combination of several coherent measurements using convex optimization and exploit the sparse nature of defects/inhomogeneities as is typical for most nondestructive testing scenarios. Finally, the performance of each algorithm is rated on reconstruction quality and algorithmic complexity. The presented experimental approach is based on repeated spatially structured heating by a high power laser. As a result, a two-dimensional sparse defect/inhomogeneity map can be obtained. In addition, the obtained results are compared with those of conventional thermographic inspection methods that make use of homogeneous illumination. Due to the sparse nature of the reconstructed defect/inhomogeneity map, this comparison is performed qualitatively. KW - Thermography KW - Super resolution KW - NDT KW - Inspection KW - Internal defects PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-548351 DO - https://doi.org/10.1063/5.0088102 SN - 1089-7550 VL - 131 IS - 18 SP - 1 EP - 12 PB - AIP Publishing AN - OPUS4-54835 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hufschläger, Daniel A1 - Gaal, Mate T1 - Sending and receiving acoustic waves using atmospheric pressure plasmas N2 - Atmospheric pressure plasmas interact in various physical ways with their surroundings. They release heat and generate charge carriers, which leads to two effects. The first effect is the generation of acoustic waves due to heat release, known as the thermoacoustic effect, and the second effect is the perturbation of the resting fluid provoked by the release of charge carriers, called “ionic wind”. The direct connection between the charge carrier production of the discharge arrangement and the surroundings also allows the detection of acoustic waves by tracking the electrical current of the arrangement. This contribution introduces a multi-fluid model approach to describe the acoustic interaction of atmospheric plasmas. In addition, we present experimental results on commercially available and in-house fabricated discharge arrangements for either emitting or receiving acoustic waves. T2 - DAGA 2022 - 48. Jahrestagung für Akustik CY - Stuttgart, Germany DA - 21.03.2022 KW - Plasma acoustics KW - Atmospheric pressure discharges KW - Ait-coupled ultrasound PY - 2022 SN - 978-3-939296-20-1 VL - 48 SP - 923 EP - 926 CY - Berlin AN - OPUS4-54681 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Chambers, M. S. A1 - Hunter, R. D. A1 - Hollamby, M. J. A1 - Pauw, Brian Richard A1 - Smith, A. J. A1 - Snow, T. A1 - Danks, A. E. A1 - Schnepp, Z. T1 - In Situ and Ex Situ X‑ray Diffraction and Small-Angle X‑ray Scattering Investigations of the Sol−Gel Synthesis of Fe3N and Fe3C N2 - Iron nitride (Fe3N) and iron carbide (Fe3C) nanoparticles can be prepared via sol−gel synthesis. While sol−gel methods are simple, it can be difficult to control the crystalline composition, i.e., to achieve a Rietveld-pure product. In a previous in situ synchrotron study of the sol−gel synthesis of Fe3N/Fe3C, we showed that the reaction proceeds as follows: Fe3O4 → FeOx → Fe3N → Fe3C. There was considerable overlap between the different phases, but we were unable to ascertain whether this was due to the experimental setup (side-on heating of a quartz capillary which could lead to thermal gradients) or whether individual particle reactions proceed at different rates. In this paper, we use in situ wide- and small-angle X-ray scattering (wide-angle X-ray scattering (WAXS) and small-angle X-ray scattering (SAXS)) to demonstrate that the overlapping phases are indeed due to variable reaction rates. While the initial oxide nanoparticles have a small range of diameters, the size range expands considerably and very rapidly during the oxide−nitride transition. This has implications for the isolation of Rietveld-pure Fe3N, and in an extensive laboratory study, we were indeed unable to isolate phasepure Fe3N. However, we made the surprising discovery that Rietveld-pure Fe3C nanoparticles can be produced at 500 °C with a sufficient furnace dwell time. This is considerably lower than the previous reports of the sol−gel synthesis of Fe3C nanoparticles. KW - Small-angle X-ray Scattering KW - SAXS KW - Diffraction KW - XRD KW - Scattering KW - Sol-gel KW - Iron nitride KW - Nanoparticles KW - Iron carbide KW - Catalyst KW - In-situ KW - Ex-situ KW - Synthesis KW - Synchrotron PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-548226 DO - https://doi.org/10.1021/acs.inorgchem.1c03442 VL - 61 IS - 18 SP - 6742 EP - 6749 PB - ACS Publications CY - Washington AN - OPUS4-54822 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Vogel, Christian T1 - Microspectroscopy reveals dust-derived apatite grains in highly-weathered soils from the Kohala climosequence on Hawaii N2 - Dust deposition is an important source of phosphorus (P) to many ecosystems. However, there is little evidence of dust-derived P-containing minerals in soils. Here we studied P forms along a well-described climatic gradient on Hawaii, which is also a dust deposition gradient. Soil mineralogy and soil P forms from six sites along the climatic gradient were analyzed with bulk (X-ray diffraction and P K-edge X-ray absorption near edge structure) and microscale (X-ray fluorescence, P K-edge X-ray absorption near edge structure, and Raman) analysis methods. In the wettest soils, apatite grains ranging from 5 to 30 μm in size were co-located at the micro-scale with quartz, a known continental dust indicator suggesting recent atmospheric deposition. In addition to colocation with quartz, further evidence of dust-derived P included backward trajectory modeling indicating that dust particles could be brought to Hawaii from the major global dust-loading areas in central Asia and northern Africa. Although it is not certain whether the individual observed apatite grains were derived from long-distance transport of dust, or from local dust sources such as volcanic ash or windblown fertilizer, these observations offer direct evidence that P-containing minerals have reached surface layers of highly-weathered grassland soils through atmospheric deposition. T2 - BESSY Science Seminar CY - Online meeting DA - 01.04.2022 KW - Phosphorus KW - Soil KW - X-ray diffraction KW - X-ray absorption near-edge structure (XANES) spectroscopy KW - Fertilizer KW - Raman spectroscopy KW - infrared spectroscopy PY - 2022 AN - OPUS4-54584 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Lecompagnon, Julien T1 - Detection of internal defects applying photothermal super resolution reconstruction utilizing two-dimensional high-power random pixel patterns N2 - In this work, we report on our progress for investigating a new experimental approach for thermographic detection of internal defects by performing 2D photothermal super resolution reconstruction. We use modern high-power laser projector technology to repeatedly excite the sample surface photothermally with varying spatially structured 2D pixel patterns. In the subsequent (blind) numerical reconstruction, multiple measurements are combined by exploiting the joint-sparse nature of the defects within the specimen using nonlinear convex optimization methods. As a result, a 2D-sparse defect/inhomogeneity map can be obtained. Using such spatially structured heating combined with compressed sensing and computational imaging methods allows to significantly reduce the experimental complexity and to study larger test surfaces as compared to the one-dimensional approach reported earlier. T2 - Quantitative Infrared Thermography 2022 CY - Paris, France DA - 04.07.2022 KW - Thermography KW - Super resolution KW - NDT KW - Inspection KW - Internal defects KW - DMD KW - DLP PY - 2022 AN - OPUS4-55262 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schumacher, David A1 - Hohendorf, Stefan T1 - How does a Moka Pot work? 2D X-Ray video gives insights! N2 - This sequence of X-Ray images shows how one of the most common Italian moka pots actually work! The sequence starts with a completely prepared moka pot (water in the bottom part, coffee in the middle and hot plate on). During the process the water starts to boil and the steam pressure pushes the hot water through the coffee into the bassin at the top of the pot. This video sequence and additional explanations can also be found on Wikipedia. KW - X-Ray KW - Moka Pot KW - Coffee KW - Radiography KW - Espressokanne PY - 2022 DO - https://doi.org/10.5281/zenodo.7003489 PB - Zenodo CY - Geneva AN - OPUS4-55558 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schneider, Rudolf A1 - He, Y. A1 - Zhu, R. A1 - Cai, Y. A1 - Zhang, Y. A1 - Zhang, Y. A1 - Pan, S. A1 - Zhang, Y. T1 - Transcriptomics and protein biomarkers reveal the detoxifying mechanisms of UV radiation for nebivolol toward zebrafish (Danio rerio) embryos/larvae N2 - Nebivolol (NEB), a β-blocker frequently used to treat cardiovascular diseases, has been widely detected in aquatic environments, and can be degraded under exposure to UV radiation, leading to the formation of certain transformation products (UV-TPs). Thus, the toxic effects of NEB and its UV-TPs on aquatic organisms are of great importance for aquatic ecosystems. In the present study, the degradation pathway of NEB under UV radiation was investigated. Subsequently, zebrafish embryos/larvae were used to assess the median lethal concentration (LC50) of NEB, and to clarify the sub-lethal effects of NEB and its UV-TPs for the first time. It was found that UV radiation could reduce the toxic effects of NEB on the early development of zebrafish. Transcriptomic analysis identified the top 20 enriched Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways in zebrafish larvae exposed to NEB, most of which were associated with the antioxidant, nervous, and immune systems. The number of differentially expressed genes (DEGs) in the pathways were reduced after UV radiation. Furthermore, the analysis of protein biomarkers, including CAT and GST (antioxidant response), AChE and ACh (neurotoxicity), CRP and LYS (immune response), revealed that NEB exposure reduced the activity of these biomarkers, whereas UV radiation could alleviate the effects. The present study provides initial insights into the mechanisms underlying toxic effects of NEB and the detoxification effects of UV radiation on the early development of zebrafish. It highlights the necessity of considering the toxicity of UV-TPs when evaluating the toxicity of emerging pollutants in aquatic systems. KW - Biomarker KW - Pharmazeutika KW - Toxikologie KW - UV Bestrahlung KW - Zebrafisch KW - Transformationsprodukte PY - 2022 DO - https://doi.org/10.1016/j.aquatox.2022.106241 SN - 0166-445X VL - 249 SP - 1 EP - 10 PB - Elsevier CY - Amsterdam AN - OPUS4-55559 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Pech May, Nelson Wilbur T1 - Robot-assisted laser thermography - Towards automatic characterization of surface defects N2 - By means of laser thermography, surface defects, in particular surface breaking cracks, can be detected with high sensitivity. Basically, this requires a focused heat source (high-power laser), a thermographic camera and a relative movement between laser and test object, as well as a suitable evaluation algorithm to distinguish between surface defects and defect-free areas. In this paper we report on a method in which the relative motion is realised by a robot to fully inspect large and non-planar test objects such as rail sections, turbine blades, gears, etc. We show the influence of the excitation laser, which can be varied in terms of spot geometry, wavelength, and scan scheme, and we demonstrate our evaluation algorithms with the aim of automatically detecting surface defects. T2 - 16th Quantitative Infrared Thermography Conference CY - Paris, France DA - 04.07.2022 KW - Flying line thermography KW - Surface breaking defects KW - Robot-assisted thermography PY - 2022 AN - OPUS4-55560 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Meermann, Björn T1 - New possibilities in single cell analysis via ICP-ToF-MS – zooming into the region where materials meet environment N2 - Materials are key for our modern communities; current life seems nearly impossible without concrete, plastic and metal. In particular metals play important roles in all areas of our daily life - from building materials to high tech products. However, due to the increasing consumption of metals and corresponding waste production, an elevated release of metals from buildings and consumer goods into the environment takes place. Furthermore, metals in direct contact with the environment undergo corrosion processes which leads also to a release of metals into the (aquatic) environment. Besides this immediate metal release, the lifespan of products/buildings are substantially reduced – hence unnecessary economic costs arise. Thus, research in this regard is needed within the force field of metal/material  environment. However, to evaluate the environmental impact of materials as well as developing “safe” materials, new analytical methods are highly needed. One promising powerful tool in this regard is single cell-ICP-ToF-MS for multi-elemental analysis on a single cell/organism level. Within this presentation the concept, strength as well as challenge of single cell-ICP-MS are briefly introduced. Afterwards, two application examples are presented: (i) assessing the environmental impact of metals and (ii) the impact of the environment on metal-based materials and the derivation of potential environmental-friendly material protection strategies. These applications highlight the strength of new analytical approaches to explore the durability and safety of newly developed materials. Thus, analytical chemistry is one corner stone to transformation of modern society into circular economy (CEco). (i) Diatoms are located at the bottom of the food chain. Thus, toxicological relevant metals taken up by diatoms can possibly accumulate within the food web and cause harmful effects. Diatoms are a common test system in ecotoxicology. To investigate potential metal uptake and harmful effects on a single cell level, we developed an on-line single cell-ICP-ToF-MS approach for multi-elemental diatom analysis. Our approach is a new potential tool in ecotoxicological testing for metal-based materials. (ii) Next to classical corrosion processes, microorganisms are responsible for so called microbially influenced corrosion (MIC). MIC is a highly unpredictable process relying on the interaction pathways between cells and the metal surface. To shed light on MIC processes and derivate potential metal protection strategies, we applied single cell-ICP-ToF-MS for MIC research on a single bacteria/archaea level. It turned out that microorganism are taking up particular metals from alloys - thus, single bacteria-ICP-ToF-MS will enable the development of environmental friendly corrosion protection strategies. T2 - 10th Nordic Conference on Plasma Spectrochemistry CY - Loen, Norway DA - 12.06.2022 KW - sc-ICP-ToF-MS KW - Material - Environment interaction KW - Diatom, Bacteria PY - 2022 AN - OPUS4-55533 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Krankenhagen, Rainer T1 - Obituary of Christiane Maierhofer N2 - Obituary for Christiane Maierhofer, the head of the department "Thermographic Methods" at BAM (2015-2022). KW - Obituary KW - In Memoriam PY - 2022 DO - https://doi.org/10.1080/17686733.2022.2105019 SN - 1768-6733 SN - 2116-7176 VL - 19 IS - 4 SP - 221 EP - 222 PB - Taylor & Francis CY - London AN - OPUS4-55603 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Klewe, Tim A1 - Völker, Tobias A1 - Götz, J. A1 - Landmann, M. A1 - Wilsch, Gerd A1 - Kruschwitz, Sabine T1 - Sorting of construction and demolition waste by combining LIBS with NIR spectroscopy N2 - In a joint project of partners from industry and research, the automated recycling of construction and demolition waste (CDW) is investigated and tested by combing laser-induced breakdown spectroscopy (LIBS) and near-infrared (NIR) spectroscopy. Joint processing of information (data fusion) is expected to significantly improve the sorting quality of various materials like concrete, main masonry building materials, organic components, etc., and may enable the detection and separation of impurities such as SO3-cotaining building materials (gypsum, aerated concrete, etc.). The project focuses primarily on the Berlin site to analyze the entire value chain, minimize economic/technological barriers and obstacles at the cluster level, and sustainably increase recovery and recycling rates. First measurements with LIBS and NIR spectroscopy show promising results in distinguishing various material types and indicate the potential for a successful combination. In addition, X-ray fluorescence (XRF) spectroscopy is being performed to obtain more information about the quantitative elemental composition of the different building materials. Future work will apply the developed sorting methodology in a fully automated measurement setup with CDW on a conveyor belt. T2 - NDT-CE 2022 CY - Zurich, Switzerland DA - 16.08.2022 KW - LIBS KW - NDT KW - Circular economy KW - Recycling KW - Material classification PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-555531 UR - http://www.ndt.net/?id=27220 VL - 2022/09 SP - 1 EP - 9 PB - NDT.net CY - Bad Breisig AN - OPUS4-55553 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Klewe, Tim T1 - Sorting of construction and demolition waste by combining LIBS with NIR spectroscopy N2 - In a joint project of partners from industry and research, the automated recycling of construction and demolition waste (CDW) is investigated and tested by combing laser-induced breakdown spectroscopy (LIBS) and near-infrared (NIR) spectroscopy. Joint processing of information (data fusion) is expected to significantly improve the sorting quality of various materials like concrete, main masonry building materials, organic components, etc., and may enable the detection and separation of impurities such as SO3-cotaining building materials (gypsum, aerated concrete, etc.). The project focuses primarily on the Berlin site to analyze the entire value chain, minimize economic/technological barriers and obstacles at the cluster level, and sustainably increase recovery and recycling rates. First measurements with LIBS and NIR spectroscopy show promising results in distinguishing various material types and indicate the potential for a successful combination. In addition, X-ray fluorescence (XRF) spectroscopy is being performed to obtain more information about the quantitative elemental composition of the different building materials. Future work will apply the developed sorting methodology in a fully automated measurement setup with CDW on a conveyor belt. T2 - NDT-CE 2022 - The International Symposium on Nendestructive Testing in Civil Engineering CY - Zurich, Switzerland DA - 16.08.2022 KW - Material classification KW - Circular economy KW - LIBS KW - Recycling PY - 2022 AN - OPUS4-55554 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Klewe, Tim A1 - Völker, Tobias A1 - Landmann, Mirko A1 - Wilsch, Gerd A1 - Kruschwitz, Sabine T1 - Laser-based sorting of construction and demolition waste for the circular economy N2 - Closed material cycles and unmixed material fractions are required to achieve high recovery and recycling rates in the building industry. The growing diversity of construction and demolition waste is leading to increasing difficulties in separating the individual materials. Manual sorting involves many risks and dangers for the executing staff and is merely based on obvious, visually detectable differences for separation. An automated, sensor-based sorting of these building materials could complement or replace this practice to improve processing speed, recycling rates, sorting quality, and prevailing health conditions. A joint project of partners from industry and research institutions approaches this task by investigating and testing the combination of laser-induced breakdown spectroscopy (LIBS) and visual (VIS)/ near-infrared (NIR) spectroscopy. Joint processing of information (data fusion) is expected to significantly improve the sorting quality of various materials like concrete, main masonry building materials, organic components, etc., and may enable the detection and separation of impurities such as SO3-containing building materials (gypsum, aerated concrete, etc.). Focusing on Berlin as an example, the entire value chain will be analyzed to minimize economic/technological barriers and obstacles at the cluster level and to sustainably increase recovery and recycling rates. First LIBS measurements show promising results in distinguishing various material types. A meaningful validation shall be achieved with further practical samples. Future works will investigate the combination of LIBS and VIS/NIR spectroscopy in a fully automated measurement setup with conveyor belt speeds of 3 m/s. T2 - 6th fib Congress 2022 CY - Oslo, Norway DA - 12.06.2022 KW - LIBS KW - Data fusion KW - Circular economy KW - Recycling KW - Material classification PY - 2022 SP - 1 EP - 7 AN - OPUS4-55555 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schumacher, David A1 - Waske, Anja T1 - XCT data of metallic feedstock powder with pore size analysis N2 - X-Ray computed tomography (XCT) scan of 11 individual metallic powder particles, made of (Mn,Fe)2(P,Si) alloy. The data set consists of 4 single XCT scans which have been stitched together [3] after reconstruction. The powder material is an (Mn,Fe)2(P,Si) alloy with an average density of 6.4 g/cm³. The particle size range is about 100 - 150 µm with equivalent pore diameters up to 75 µm. The powder and the metallic alloy are described in detail in [1, 2]. KW - Additive Manufacturing KW - Feedstock powder KW - Powder Characterization KW - X-Ray Computed Tomography PY - 2022 DO - https://doi.org/10.5281/zenodo.5796487 PB - Zenodo CY - Geneva AN - OPUS4-55556 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Ferreira Camoes Liestmann, Zoe T1 - Development of an electrochemiluminescence immunoassay for selected pathogens in wastewater N2 - The outbreak of SARS-CoV-2 in December of 2019, led to a worldwide still on-going pandemic. Since then, several so-called waves of SARS-CoV-2 infections, a time period with a high and fast rising number of new infections, have occurred all over the world. Classic surveillance approaches are hardly applicable, and further, non-detected cases cannot be covered by them. Wastewater-based Epidemiology (WBE) was proven to be a reliable tool for the prediction of new SARS-CoV-2 infection waves, due to the discharge of virus particles in fecal shedding of infectious people. Until now, for the monitoring of SARS-CoV-2 in wastewater, Polymerase Chain Reaction (PCR) is used as analytical tool. Even though PCR is a highly sensitive analytical tool, is presents several disadvantages, such as the need for trained personnel, specific technical equipment, as well as a difficult performance. An analytical tool, to which these disadvantaged do not apply, are immunoassays. In this work, a sandwich Enzyme-Linked Immunosorbent Assay (ELISA), with the immobilization of the capture antibodies on the surface of a Microtiter Plate (MTP), as well as a sandwich Magnetic Bead-Based Assay (MBBA), with immobilization of the capture antibodies on the surface of Magnetic Beads (MBs), targeting the SARS-CoV-2 N-protein, were developed and optimized. Both assay formats were performed with a colorimetric and chemiluminescent detection. The developed assay is composed of the two monoclonal antibodies (mAb) AH2 and DE6 - which was biotinylated in the course of the work - which bind to two different epitops of the antigen N-protein. As tracer, Neutravidin-HRP was used, which binds, through interaction of the Neutravidin with the biotin, to the mAb DE6-Biotin. The assay development and optimization procedure included the investigation of the surface saturation with the mAb AH2, the concentration and dilution of the mAb DE6-Biotin and Neutravidin-HRP, the ideal MBs, the ideal coating as well as dilution buffers, and the colorimetric and chemiluminescent substrates. For the developed and fully optimized colorimetric ELISA, a test midpoint x0 of 388 μg/L, for the chemiluminsecent ELISA of 371 μg/L, for the colorimetric MBBA of 251 μg/L and for the chemiluminescent MBBA of 243 μg/L was obtained. Validation of the colorimetric MBBA was done by measurement of three wastewater samples collected at the Wastewater Treatment Plant (WWTP) Potsdam. Whilst no N-protein could be detected in the samples, by spiking of the wastewater samples with certain concentrations of the N-protein, 10- to 18-times lower concentrations could be back-calculated, which can be attributed to matrix-effects of the wastewater sample. Next to the matrix-effects, also several other reason exist, why no N-protein could be determined in the samples. Because of that, further investigation of the handling, and the measurement of the wastewater samples, as well as the improvement of the assay sensitivity through further optimization steps or exchange of the antibodies, is still necessary. KW - SARS-CoV-2 KW - ELISA KW - Antibody KW - N-capsid PY - 2022 SP - 1 EP - 102 PB - Technischen Universität München CY - München AN - OPUS4-57744 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Lecompagnon, Julien A1 - Hirsch, Philipp Daniel A1 - Rupprecht, C. A1 - Ziegler, Mathias ED - Maldague, X. T1 - Detection of internal defects applying photothermal super resolution reconstruction utilizing two-dimensional high-power random pixel patterns N2 - In this work, we report on our progress for investigating a new experimental approach for thermographic detection of internal defects by performing 2D photothermal super resolution reconstruction. We use modern high-power laser projector technology to repeatedly excite the sample surface photothermally with varying spatially structured 2D pixel patterns. In the subsequent (blind) numerical reconstruction, multiple measurements are combined by exploiting the joint-sparse nature of the defects within the specimen using nonlinear convex optimization methods. As a result, a 2D-sparse defect/inhomogeneity map can be obtained. Using such spatially structured heating combined with compressed sensing and computational imaging methods allows to significantly reduce the experimental complexity and to study larger test surfaces as compared to the one-dimensional approach reported earlier. T2 - Quantitative Infrared Thermography 2022 CY - Paris, France DA - 04.07.2022 KW - Thermography KW - Super resolution KW - NDT KW - inspection KW - Internal defects KW - DMD KW - DLP PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-577795 DO - https://doi.org/10.21611/qirt.2022.1005 SN - 2371-4085 SP - 1 EP - 7 PB - QIRT Council AN - OPUS4-57779 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bertovic, Marija A1 - Given, Joseph A1 - Lehleitner, Johannes T1 - First insights into the human-related risks of tunnel inspection N2 - Whereas human factors (HF) in the non-destructive testing (NDT) of metallic components are a poorly investigated topic (in comparison to other industrial fields such as aviation), HF in the inspection of concrete components are even less known. Studies have shown that there is always some variability between individuals in their inspection results and that HF affect the reliability of NDT inspections. The aim of the ongoing WIPANO project is to draft a standard for a holistic reliability assessment, with concrete inspection as one case study. This includes also the HF. A human-oriented Failure Modes and Effects Analysis (FMEA) was carried out to do the following: a) identify possible human-related risks in tunnel inspection processes using a laser scan method (including data collection,evaluation, and assessment of tunnel damage) and b) evaluate these human-related risks as regards their possible causes, consequences and probability of occurrence – in addition with respect to existing and possible preventive measures. The results show that the causes for possible failures can lie within people, the physical environment, technology, organisation, and extra-organisational environment. Whereas current preventive measures rely mostly on the individual and quality management practices, there is potential for even larger improvement at the organisational and extra-organisational level. The FMEA results were also used to develop a quantification method to further understand the HF in tunnel inspection, which could possibly be included in the information into the overall reliability assessment. The usage of qualitative and quantitative data collected through the human-FMEA within the proposed quantification method shows promise that HF can be quantified and could offer broader understanding of HF influences on inspection in various industries. T2 - NDT-CE 2022 CY - Zurich, Switzerland DA - 16.08.2022 KW - Human Factors KW - Failure Modes and Effects Analysis KW - FMEA KW - Tunnel Inspection KW - NDT Reliability KW - Quantification PY - 2022 AN - OPUS4-56015 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Blankschän, M. A1 - Kanzler, D. A1 - Bertovic, Marija A1 - Rosenthal, Martina A1 - Liebich, R. T1 - Influence of illuminance on indication detectability during visual testing N2 - Visually detecting irregularities on components is a complex process, influenced by physical, technical, and human factors. Current standards mainly focus on illuminance, demanding highest accuracy for it, without providing scientific justification. In this research, 63 inspectors visually inspected forgings, with and without crack-like indications. The influence of illuminance on probability of detection was investigated. Therefore, illuminance was varied in three steps (200 lx, 350 lx, 500 lx). Human factors (e.g., experience, motivation) were recorded by using questionnaires. The results show no significant difference in probability of detection between the three illuminance levels. Equal probability of detection rates could be achieved at illuminances below and at the required threshold (500 lx). A difference in illuminance was found between the measurement point and the test area of the respective participant. This leads to higher assumed illuminance than present on the component. Compared with the measurement accuracy of the used illuminance meter, none of these deviations could be used to explain the similar results at different illuminance. The fact that illuminance has a significant influence in detecting indications has been disproven for this case. Whether human factors can provide explanation for the results remains unclear. This will be investigated in further research. KW - Illuminance KW - Non-destructive testing KW - Probability of detection KW - Reliability KW - Visual inspection PY - 2022 DO - https://doi.org/10.1515/mt-2022-0112 VL - 64 IS - 10 SP - 1532 EP - 1543 PB - De Gruyter AN - OPUS4-56019 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ecke, Alexander T1 - The Fate of the Antibiotic Amoxicillin in the Aquatic Environment N2 - Contamination of the environment with antibiotics is of great concern as it promotes the evolution of antimicrobial resistances. In case of amoxicillin (AMX) in the aquatic environment, further risk arises from hydrolysis products (HPs) which can cause allergy. To assess these risks, a comprehensive investigation and understanding of the degradation of AMX is necessary. We investigated the hydrolysis rate of AMX in different types of water as well as the influence of temperature and irradiation. The content of the heavy metal ions copper and zinc was found to be crucial for the hydrolysis rate of AMX and stability of HPs. Eventually, a new degradation pathway for AMX could be elaborated and confirmed by tandem mass spectrometry (LC-MS/MS). T2 - Berliner Chemie in Praxis Symposium CY - Berlin, Germany DA - 07.10.2022 KW - Hydrolysis KW - Amoxicillin KW - LC-MS/MS KW - ICP-MS PY - 2022 AN - OPUS4-56026 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bertovic, Marija A1 - Given, Joseph A1 - Lehleitner, Johannes T1 - First insights into the human-related risks of tunnel inspection N2 - Whereas human factors (HF) in the non-destructive testing (NDT) of metallic components are a poorly investigated topic (in comparison to other industrial fields such as aviation), HF in the inspection of concrete components are even less known. Studies have shown that there is always some variability between individuals in their inspection results and that HF affect the reliability of NDT inspections. The aim of the ongoing WIPANO project is to draft a standard for a holistic reliability assessment, with concrete inspection as one case study. This includes also the HF. A human-oriented Failure Modes and Effects Analysis (FMEA) was carried out to do the following: a) identify possible human-related risks in tunnel inspection processes using a laser scan method (including data collection,evaluation, and assessment of tunnel damage) and b) evaluate these human-related risks as regards their possible causes, consequences and probability of occurrence – in addition with respect to existing and possible preventive measures. The results show that the causes for possible failures can lie within people, the physical environment, technology, organisation, and extra-organisational environment. Whereas current preventive measures rely mostly on the individual and quality management practices, there is potential for even larger improvement at the organisational and extra-organisational level. The FMEA results were also used to develop a quantification method to further understand the HF in tunnel inspection, which could possibly be included in the information into the overall reliability assessment. The usage of qualitative and quantitative data collected through the human-FMEA within the proposed quantification method shows promise that HF can be quantified and could offer broader understanding of HF influences on inspection in various industries T2 - The International Symposium on Nondestructive Testing in Civil Engineering CY - Zurich, Switzerland DA - 16.08.2022 KW - Human Factors KW - Failure Modes and Effects Analysis KW - FMEA KW - Tunnel Inspection KW - NDT Reliability KW - Quantification PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-560138 SP - 1 EP - 5 AN - OPUS4-56013 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Vogl, Jochen T1 - CCQM-P213: BAM procedure for obtaining Cu delta values N2 - BAM participated in the CCQM pilot study P213 for obtaining copper isotope delta values. This presentations provides details on the MC-ICP-MS based measruement procedure, which has been applied to obtain such copper delta values. T2 - IRWG Meeting 2022 CY - Online meeting DA - 20.09.2022 KW - Isotope ratio KW - Copper KW - Metrology KW - Traceability KW - Uncertainty PY - 2022 AN - OPUS4-55864 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Völker, Tobias T1 - Laser Induced Breakdown Spectroscopy A Tool for Imaging the Chemical Composition of Concrete N2 - One of the most common causes of damage is the ingress of harmful ions into the concrete, which can lead to deterioration processes and affect structural performance. Therefore, the increasingly aging infrastructure is regularly inspected to assess durability. Regular chemical analysis can be useful to determine the extent and evolution of ion ingress and to intervene in a timely manner. This could prove more economical than extensive repairs for major damage, particularly for critical infrastructure. In addition to already established elemental analysis techniques in civil engineering such as potentiometric titration or X-ray fluorescence analysis, laser-induced breakdown spectroscopy (LIBS) can provide further important complementary information and benefits. The possibilities of LIBS are demonstrated using the example of a drill core taken from a parking garage. T2 - 6th International Conference on Concrete Repair, Rehabilitation and Retrofitting CY - Cape Town, South Africa DA - 03.10.2022 KW - LIBS KW - Concrete KW - Cement KW - Chlorine PY - 2022 AN - OPUS4-56061 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Wilsch, Gerd A1 - Völker, Tobias A1 - Klewe, Tim A1 - Kruschwitz, Sabine T1 - Laser Induced Breakdown Spectroscopy – A Tool for Imaging the Chemical Composition of Concrete N2 - One of the most common causes of damage is the ingress of harmful ions into the concrete, which can lead to deterioration processes and affect structural performance. Therefore, the increasingly aging infrastructure is regularly inspected to assess durability. Regular chemical analysis can be useful to determine the extent and evolution of ion ingress and to intervene in a timely manner. This could prove more economical than extensive repairs for major damage, particularly for critical infrastructure. In addition to already established elemental analysis techniques in civil engineering such as potentiometric titration or X-ray fluorescence analysis, laser-induced breakdown spectroscopy (LIBS) can provide further important complementary information and benefits. The possibilities of LIBS are demonstrated using the example of a drill core taken from a parking garage. T2 - 6th International Conference on Concrete Repair, Rehabilitation and Retrofitting CY - Kapstadt, South Africa DA - 03.10.2022 KW - LIBS KW - Concrete KW - Chlorine PY - 2022 UR - https://iccrrr2022.org/downloads SP - 126 EP - 127 AN - OPUS4-56062 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Gornushkin, Igor B. T1 - Back Deposition of Titanium Oxides under Laser Ablation of Titanium: Simulation and Experiment N2 - Titanium is widely used in medicine for implants and prostheses, thanks to its high biocompatibility, good mechanical properties, and high corrosion resistance. Pure titanium, however, has low wear resistance and may release metallic titanium into surrounding tissues. Structuring and coating its surface with oxide layers are necessary for high wear resistance and improved biocompatibility. In this work, a combination of theoretical and experimental methods was used to study processes responsible for deposition of titanium oxides during ablation of titanium in air. The deposition process was modeled via the Navier-Stokes equations that accounted for the material removal and accumulation of the deposit on the ablation surface. The chemical part was based on the equilibrium model embedded into the hydrodynamic code. Simulations showed that the most active zone of production of condensed titanium oxides were at plasma periphery whereas a zone of strong condensation of titanium metal was above the molten pool. In experiment, a pulsed Yb fiber laser was scanned across a titanium surface. The temperature and composition of the plasma were inferred from plasma emission spectra. The post-ablation surface was analyzed by SEM, TEM, STEM, AFM, and XRD. The developed model well reproduced the main features of experimental data. It was concluded that the deposition of condensed metal oxides from the plasma is a principal mechanism of formation of nanoporous oxide layer on the metal surface. The method of surface structuring and modification by nanosecond laser ablation can be developed into a useful technology that may find applications in medicine, photonics, and other areas. T2 - SciX 2022, The Federation of Analytical Chemistry and Spectroscopy Societies (FACSS) CY - Cincinnati, OH, USA DA - 02.10.2022 KW - Surface coating KW - Laser ablation KW - Plasma modeling PY - 2022 AN - OPUS4-55969 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Holstein, Tanja T1 - Probability based taxonomic profiling of viral and microbiome samples using PepGM and Unipept N2 - In mass spectrometry based proteomics, protein homology leads to many shared peptides within and between species. This complicates taxonomic inference in samples of unknown taxonomic origin. PepGM uses a graphical model for taxonomic profiling of viral proteomes and metaproteomic datasets providing taxonomic confidence scores. To build the graphical model, a list of potentially present taxa needs to be inferred. To this end, we integrate Unipept, which enables the fast querying of potentially present taxa. Together, they allow for taxonomic inference with statistically sound confidence scores. T2 - HUPO 2022 world congress CY - Cancun, Mexico DA - 04.12.2022 KW - Bioinformatics KW - Mass spectrometry KW - Taxonomic analysis KW - Microbiomes PY - 2022 AN - OPUS4-56748 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Holstein, Tanja T1 - PepGM: A graphical model for taxonomic profiling of viral proteomes N2 - In mass spectrometry based proteomics, protein homology leads to many shared peptides within and between species. This complicates taxonomic inference. inference. We introduce PepGM, a graphical model for taxonomic profiling of viral proteomes and metaproteomic datasets. Using the graphical model, our approach computes statistically sound scores for taxa based on peptide scores from a previous database search, eliminating the need for commonly used heuristics. heuristics. T2 - International conference on systems biology 2022 CY - Berlin, Germany DA - 07.10.2022 KW - Bioinformatics KW - Virus protoemics KW - Taxonomic analysis KW - Graphical models PY - 2022 AN - OPUS4-56749 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Holstein, Tanja T1 - PepGM: A graphical model for taxonomic profiling of viral proteomes N2 - In mass spectrometry based proteomics, protein homology leads to many shared peptides within and between species. This complicates taxonomic inference. inference. We introduce PepGM, a graphical model for taxonomic profiling of viral proteomes and metaproteomic datasets. Using the graphical model, our approach computes statistically sound scores for taxa based on peptide scores from a previous database search, eliminating the need for commonly used heuristics. heuristics. T2 - European proteomics association conference 2022 CY - Leipzig, Germany DA - 03.04.2022 KW - graphical models KW - Taxonomic inference KW - Bioinformatics KW - Virus protoemics PY - 2022 AN - OPUS4-56750 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Holstein, Tanja T1 - PepGM: A graphical model for taxonomic profiling of viral proteomes N2 - In mass spectrometry based proteomics, protein homology leads to many shared peptides within and between species. This complicates taxonomic inference. inference. We introduce PepGM, a graphical model for taxonomic profiling of viral proteomes and metaproteomic datasets. Using the graphical model, our approach computes statistically sound scores for taxa based on peptide scores from a previous database search, eliminating the need for commonly used heuristics. T2 - European bioinformatics community winter school 2022 CY - Lisbon, Portugal DA - 21.03.2022 KW - Bioinformatics KW - Virus protoemics KW - Taxonomic analysis KW - Graphical models PY - 2022 AN - OPUS4-56751 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Holstein, Tanja T1 - PepGM: A graphical model for taxonomic profiling of viral proteomes N2 - In mass spectrometry based proteomics, protein homology leads to many shared peptides within and between species. This complicates taxonomic inference. inference. We introduce PepGM, a graphical model for taxonomic profiling of viral proteomes and metaproteomic datasets. Using the graphical model, our approach computes statistically sound scores for taxa based on peptide scores from a previous database search, eliminating the need for commonly used heuristics. T2 - European bioinformatics community winter school 2022 CY - Lisbon, Portugal DA - 21.03.2022 KW - Bioinformatics KW - Virus protoemics KW - Taxonomic analysis KW - Graphical models PY - 2022 AN - OPUS4-56753 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Frenzel, Olivia T1 - Identification of Metabolites and Transformation Products of Bisphenols N2 - Bisphenol A (BPA) is used in Polycarbonate, Polyacrylic resins, Polysulfones, Epoxy resins, and Polyetherimides. It is also used in recycled Polyvinyl chloride [1–3]. BPA has been classified as a substance of very high concern (SVHC) under REACH [4] due to its endocrine disrupting properties. The German competent authorities want to reduce the content of BPA in the environment. Possible substitutes for BPA are Bisphenol B (BPB), Bisphenol E (BPE), Bisphenol F (BPF), or Bisphenol S (BPS), as they are similar in structure. BPA-based materials have a wide area of application especially outside. These outdoor applications are exposed to different external influences, including physical, biological, mechanical and chemical influences. This results in damage and aging of the material with leaching or migration into the environment. There, the substance is transformed by various transformation processes. The emerging metabolites and transformation products (TPs) can have different properties than the parent substance. Understanding the fate and behavior of the emerging pollutants is very important. Therefore, different transformation products of selected bisphenols will be generated and analyzed: To investigate the fate of different bisphenols in water treatment plants technical transformation products [5] will be generated by chlorination, ozonization, the Fenton reaction, and UV-radiation. For the investigation of the fate of Bisphenols in surface water global radiation will be simulated with UVA-lamps Simulation of phase-I-metabolism with an electrochemical cell coupled to mass spectrometry (EC-MS). T2 - Anakon 2023 CY - Vienna, Austria DA - 11.04.2023 KW - Transformation products KW - Bisphenols KW - Metabolites KW - Wastewater KW - Environment PY - 2022 AN - OPUS4-57374 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Michail Ioannis, Chronakis A1 - von der Au, Marcus A1 - Meermann, Björn T1 - Single cell-asymmetrical flow field-flow fractionation/ICP-time of flight-mass spectrometry (sc-AF4/ICP-ToF-MS): an efficient alternative for the cleaning and multielemental analysis of individual cells N2 - Asymmetrical Flow Field-Flow Fractionation (AF4), as a cleaning technique, was combined on-line with the multielemental analytical capabilities of an Inductively Coupled Plasma-Time of Flight-Mass Spectrometer (ICP-ToF-MS). In that manner, the heavy ionic matrix effect of untreated cells' samples can be significantly reduced. As a proof of concept, commercial baker's yeast cells were analysed. KW - AF4 KW - Single Cell KW - Cleaning PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-576419 DO - https://doi.org/10.1039/d2ja00264g SN - 0267-9477 VL - 37 IS - 12 SP - 2691 EP - 2700 PB - Royal Society of Chemistry AN - OPUS4-57641 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Raab, A. A1 - Solovyev, N. A1 - El-Kathib, Ahmed A1 - Vogl, Jochen A1 - Costas-Rodriguez, M. T1 - Isotope signature of iron, copper and zinc in mouse models (L66 and 5XFAD) and their controls used for dementia research N2 - Introduction: The influence of copper, iron and zinc concentrations on the formation of ß-amyloid plaques and neurofibrillary tangles in Alzheimer’s disease (AD) is widely discussed in the community. The results from human and animal studies so far are mixed with some studies showing a correlation and others not. From a number of studies, it is known that disease state and isotopic composition of essential elements can be coupled. Aim: The aim of the study was to identify changes in element content and isotopic composition in two transgenic mouse models used in AD research compared to their genetic WT relatives and to establish whether element content and isotopic signature between different laboratories is comparable. Methods: ß-amyloid (5xFAD) and tau overexpressing (L66) mice together with their matching wild-types were bred at dedicated facilities in accordance with the European Communities Council Directive (63/2010/EU). Serum and brain were sampled after sacrifice and the samples distributed among the participants of the study. The tissues were acid digested for total element determination and high-precision isotope ratio determination. Element content was determined by either sector-field or quadrupole-based inductively coupled plasma mass spectrometry (ICPMS). For the determination of isotope ratios multi-collector ICPMS was used. Results: Total copper content was significantly higher for L66 and their matched WT compared to 5xFAD and WT. Brains of L66 mice contained more Fe in brain than their WT, Zn and Cu were not significantly different between L66 and WT. Whereas 5xFAD mice had a slightly lower Cu and slightly higher Zn concentration in brain compared to WT. The isotopic signature in brain of L66 mice for Fe was different from their controls, whereas Zn isotope ratios were influenced in 5xFAD mice compared to their WT . The Cu isotopic ratio did not seem to be influenced in either strain. In serum, the shifts were less pronounced. Conclusion: Even though neither Tau-protein nor amyloid precursor protein are known to be metal-dependent / -containing proteins, the overexpression of both influences the Fe, Cu and Zn metabolism in brain and to some extent also in serum as can be seen not only using total element determination but probably more clearly studying the isotopic signature of Fe, Cu and Zn. T2 - International Conference of Trace Elements and Minerals CY - Aachen, Germany DA - 05.06.2022 KW - Isotope delta value KW - Copper KW - Zinc KW - Iron KW - Dementia PY - 2022 AN - OPUS4-58230 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Krankenhagen, Rainer A1 - Dell'Avvocato, Giuseppe A1 - Gohlke, Dirk A1 - Palumbo, Davide A1 - Galietti, Umberto T1 - Quantitative evaluation of the welded area in Resistance Projection Welded (RPW) thin joints by pulsed laser thermography N2 - A semi-automatic thermographic procedure for the assessment of the welded area of resistance projection welded joints has been developed. Currently, to assess the quality of RPW joints destructive tests are used and the more commonly used non-destructive technique is the ultrasonic one. The possibility for a quantitative evaluation of the welded area by thermographic technique has been proved by means of an innovative procedure applied on steel RPW joints with ‘as it’ surface conditions. Measurements obtained by thermography and ultrasound have been compared, to verify the developed procedure. T2 - Thermosense: Thermal Infrared Applications XLIV, CY - Orlando, USA DA - 03.04.2022 KW - Nondestructive evaluation KW - Ultrasonics KW - Contact area PY - 2022 DO - https://doi.org/10.1117/12.2618806 VL - 12109 SP - 1 EP - 14 PB - SPIE AN - OPUS4-59380 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bilsel, M. A1 - Gökçen, T. A1 - Binici, B. A1 - Isleyen, A. A1 - Piechotta, Christian A1 - Kar-wai, A. A1 - Krylov, A. A1 - Miheeva, A. A1 - Beliakov, M. A1 - Palagina, M. A1 - chenko, Irina Tka A1 - Perkola, N. A1 - Lewin, M. A1 - Hua, T. T1 - High polarity analyte(s) in aqueous media: determination of L-PFOA and L-PFOS in ground water N2 - The CCQM-K156 comparison was coordinated by TUBITAK UME on behalf of the Organic Analysis Working Group (OAWG) of the Comité Consultatif pour la Quantité de Matière (CCQM) for National Measurement Institutes (NMIs) and Designated Institutes (DIs) which provide measurement services in organic analysis under the 'Comité International des Poids et Mesures' Mutual Recognition Arrangement (CIPM MRA). Perfluoro alkyl substances (PFAS) such as PFOS and PFOA have been used in numerous industrial applications and products. Because of their high stability and resistance to biodegradation, atmospheric photooxidation, direct photolysis and hydrolysis, they are extremely persistent in the environment. The European Union (EU) Water Framework Directive lists PFOS as a priority hazardous substance that poses a significant risk to the aquatic environment. The use of PFOS-containing Aqueous Film-Forming Foams (AFFFs) has been banned since June 2011 in the EU. As relatively water-soluble, effectively non-degradable compounds, PFOS and PFOA migrate to ground water. They are not removed in the conventional drinking water treatment, and therefore cause health risks in polluted areas. The EU Drinking Water Directive and the European Commission has proposed a limit value of 100 ng/L for the sum of 20 PFAS, including PFOS and PFOA. This study provides the means for assessing measurement capabilities for determination of high polarity measurands in a procedure that requires extraction, clean-up, analytical separation and detection. Successful participation in CCQM-K156 demonstrates measurement capabilities in determining mass fraction of organic compounds, with a molecular mass of 200 g/mol to 700 g/mol, having high polarity pKow -2, in a mass fraction range from 0.5 ng/kg to 500 ng/kg in aqueous media. Nine NMIs and DIs participated in the CCQM-K156 key comparison. Seven institutes reported their results. SPE was applied in the sample pre-treatment and LC-MS was applied for detection. All participating laboratories applied isotope dilution mass spectrometry (IDMS) techniques for quantification. Participants established the metrological traceability of their results using certified reference materials (CRMs) from NMIs with stated traceability; where commercially available high purity materials were used the purity was determined in-house. The CCQM-K156 results for L-PFOA and L-PFOS range from 2.75 ng/kg to 5.50 ng/kg with a % RSD of 19.5 % for L-PFOA and from 2.04 ng/kg to 4.45 ng/kg with a % RSD of 21.3 % for L-PFOS. The KCRV was assigned using a Hierarchical Bayesian Random Effects Model (HB REM) estimator from the values reported by six of the participants. One participant result of L-PFOS and one result of L-PFOA were excluded from the KCRV for technical reasons. The KCRV was 4.9 ng/kg ± 0.4 ng/kg for L-PFOA and 3.8 ng/kg ± 0.4 ng/kg for L-PFOS. The six institutes that were included in the assignment of consensus KCRV all agreed within their standard uncertainties. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database https://www.bipm.org/kcdb/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA). KW - PFAS KW - Surface water KW - ILC KW - CCQM PY - 2022 DO - https://doi.org/10.1088/0026-1394/59/1A/08016 VL - 59 IS - 1A SP - 1 EP - 3 PB - IOP Publishing AN - OPUS4-58941 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Friedrich, Alexander T1 - The AIFRI Project - Artificial Intelligence For Rail Inspection N2 - The rails of modern railways face an enormous wear and tear from ever increasing train speeds and loads. This necessitates diligent non-destructive testing for defects of the entire railway system. Non-destructive testing of rail tracks is carried out by rail inspection trains equipped with ultrasonic and eddy current test devices. However, the evaluation of the gathered data is mainly done manually with a strong focus on ultrasonic data, and defects are checked on-site using hand-held testing equipment. Maintenance measures are derived based on these on-site findings. The aim of the AIFRI project (Artificial Intelligence For Rail Inspection) is to - increase the degree of automation of the inspection process, from the evaluation of the data to the planning of maintenance measures, - increase the accuracy of defect detection, - automatically classify detected indications into risk classes. These aims will be achieved by training a neural network for defect detection and classification. Since the current testing data is unbalanced, insufficiently labeled and largely unverified we will supplement fused, simulated eddy current and ultrasonic testing data in form of a configurable digital twin. T2 - PostDoc Day 2022 CY - Berlin, Germany DA - 03.11.2022 KW - Non-destructive testing KW - Artificial intelligence KW - Simulation KW - Eddy current KW - Ultrasound PY - 2022 AN - OPUS4-57240 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 - Muth, Thilo T1 - The promise of mass spectrometry-based virus proteomics: taking a peek at current bioinformatics applications and limitations N2 - Driven by recent technological advances and the need for improved viral diagnostic applications, mass spectrometry-based proteomics comes into play for detecting viral pathogens accurately and efficiently. However, the lack of specific algorithms and software tools presents a major bottleneck for analyzing data from host-virus samples. For example, accurate species- and strain-level classification of a priori unidentified organisms remains a very challenging task in the setting of large search databases. Another prominent issue is that many existing solutions suffer from the protein inference issue, aggravated because many homologous proteins are present across multiple species. One of the contributing factors is that existing bioinformatic algorithms have been developed mainly for single-species proteomics applications for model organisms or human samples. In addition, a statistically sound framework was lacking to accurately assign peptide identifications to viral taxa. In this presentation, an overview is given on current bioinformatics developments that aim to overcome the above-mentioned issues using algorithmic and statistical methods. The presented methods and software tools aim to provide tailored solutions for both discovery-driven and targeted proteomics for viral diagnostics and taxonomic sample profiling. Furthermore, an outlook is provided on how the bioinformatic developments might serve as a generic toolbox, which can be transferred to other research questions, such as metaproteomics for profiling microbiomes and identifying bacterial pathogens. T2 - European Virus Bioinformatics Center in-silico lecture series CY - Online meeting DA - 28.02.2022 KW - Mass spectrometry KW - Data science KW - Virus detection KW - Bioinformatic algorithms PY - 2022 AN - OPUS4-56682 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Kister, Alexander T1 - Multi-Agent Neural Rewriter for Vehicle Routing with Limited Disclosure of Costs N2 - We interpret solving the multi-vehicle routing problem as a team Markov game with partially observable costs. For a given set of customers to serve, the playing agents (vehicles) have the common goal to determine the team-optimal agent routes with minimal total cost. Each agent thereby observes only its own cost. Our multi-agent reinforcement learning approach, the so-called multi-agent Neural Rewriter, builds on the single-agent Neural Rewriter to solve the problem by iteratively rewriting solutions. Parallel agent action execution and partial observability require new rewriting rules for the game. We propose the introduction of a so-called pool in the system which serves as a collection point for unvisited nodes. It enables agents to act simultaneously and exchange nodes in a conflict-free manner. We realize limited disclosure of agent-specific costs by only sharing them during learning. During inference, each agents acts decentrally, solely based on its own cost. First empirical results on small problem sizes demonstrate that we reach a performance close to the employed OR-Tools benchmark which operates in the perfect cost information setting. T2 - Gamification and Multiagent Solutions Workshop (ICLR 2022) CY - Online meeting DA - 29.04.2022 KW - Reinforcement learning KW - Deep Learning KW - Vehicle Routing PY - 2022 AN - OPUS4-56687 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Melzer, Michael T1 - Flexible GMR sensors for novel flux leakage testing capabilities N2 - In order to detect small and hidden material defects or micro-cracks, weak and localized magnetic stray fields need to be detected and characterized on the magnetic surface. Current flux leakage sensor elements are rigid and rely on air gaps to detect stray fields several hundred micrometers above the surface. Furthermore, the increasing complexity of critical components, enabled by novel fabrication technologies, primarily additive manufacturing, poses a significant challenge to the available flux leakage testing technologies. The emergence of flexible magneto-electronics paves the way to a compliant form of magnetic sensors that, on one hand, are able to adapt to highly curved surfaces, allowing these measurements to be conducted on irregularly formed components, which are inaccessible for nowadays electromagnetic NDT equipment and, on the other hand, could enhance the detection limit for small magnetic stray fields, by allowing the magneto-sensitive elements to approximate the object’s surface until only a few µm, mediated by thin and flexible packaging. T2 - 38th Danubia-Adria Symposium on Advances in Experimental Mechanics CY - Poros, Greece DA - 20.09.2022 KW - Non-destructive testing KW - Flux leakage testing KW - Flexible sensorics KW - GMR Sensors KW - Flexible electronics PY - 2022 AN - OPUS4-56628 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CHAP A1 - Gornushkin, Igor B. ED - Galbács, G. T1 - Calibration-Free Quantitative Analysis N2 - Calibration-free methods in laser-induced breakdown spectroscopy, CF LIBS, serve as an alternative to calibration-based LIBS techniques. Their major advantage is the ability for fast chemical analysis in situations where matrix-matched standards are not readily available (as, e.g., in the analysis of biological materials and remote analysis) or amount of samples are limited. Their main applications are in the industry, geology, biology, archeology, and even space exploration. This chapter overviews the principle of operation and performance of CF LIBS techniques. KW - Laser induced plasma KW - Calibration-free LIBS PY - 2022 SN - 978-3-031-14501-8 DO - https://doi.org/10.1007/978-3-031-14502-5 SP - 67 EP - 100 PB - Springer Nature Switzerland AG AN - OPUS4-56651 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Nowatzky, Yannek T1 - Mistle: Metaproteomic index and spectral library search engine N2 - Introduction: With the introduction of accurate deep learning predictors, spectral matching applications might experience a renaissance in tandem mass spectrometry (MS/MS) driven proteomics. Deep learning models, e.g., Prosit, predict complete MS/MS spectra from peptide sequences and give the unprecedented ability to accurately predict mass spectra that may arise from any given proteome. However, the amount of spectral data is enormous when querying large search spaces, e.g., metaproteomes composed of many different species. Current spectral library search software, such as SpectraST, is not equipped to meet run time and memory constraints imposed by such large MS/MS databases, covering several millions of peptide spectrum predictions. Methods: Inspired by the fragment index data structure that had been introduced with MSFragger, we implement an efficient peak matching algorithm for computing spectral similarity between query and library spectra. Mistle (Metaproteomic index and spectral library search engine) uses index partitioning and SIMD (Single instruction, multiple data) intrinsics, which greatly improves speed and memory efficiency for searching large spectral libraries. Mistle is written in C++20 and highly parallelized. Results: We demonstrate the efficiency of Mistle on two predicted spectral libraries for the lab-assembled microbial communities 9MM and SIHUMIx. Compared to the spectral library search engine SpectraST, Mistle shows a >10-fold runtime improvement and is also faster than msSLASH, which uses locality-sensitive hashing. Although Mistle is slower than MSFragger, Mistle‘s memory footprint is an order of magnitude smaller. Furthermore, we find evidence that the spectral matching approach to predicted libraries identifies peptides with higher precision. Mistle detects peptides not found by database search via MSFragger and in turn uncovers unnoticed false discoveries among their matches. Conclusion: In this study, we show that predicted spectral libraries can enhance peptide identification for metaproteomics. Mistle provides the means to efficiently search large-scale spectral libraries, highlighted for the microbiota 9MM and SIHUMIx. T2 - HUPO2022 CY - Cancun, Mexico DA - 04.12.2022 KW - Proteomics KW - Mass spectrometry KW - Algorithms KW - Metaproteomics PY - 2022 AN - OPUS4-56695 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ermilova, Elena T1 - Modell based ellipsometry standards for different application cases and their application for real non-ideal systems N2 - Ellipsometry enables the investigation of material properties over a broad spectral range. As a fast and non-destructive method, it is widely used in industry for quality assurance. Despite the wide application of ellipsometry and its high industrial relevance there are some material-specific standards and there have been no generally accepted standards dealing with model validation and measurement uncertainties. The first German standard DIN50989-1: 2018 Ellipsometry – Part1: Principles (currently international standard ISO 23131: 2021) marks the beginning of a 6-part standard series for ellipsometry, which was developed under consideration of GUM. T2 - International Conference on Spectroscopic Ellipsometry (ICSE-9) CY - Beijing, China DA - 22.05.2022 KW - Spectroscopic and imaging ellipsometry KW - Standards KW - Uncertainties PY - 2022 AN - OPUS4-56698 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ermilova, Elena T1 - Hybrid optical measurement technique for detection of defects in epitaxially grown 4H-SiC layers N2 - Recent developments in power electronics require the use of new wide bandgap compound semiconductors. Silicon carbide (SiC) is one of the most promising materials for power electronics due to its outstanding properties and commercial availability. Some types of defects in the SiC substrates or homoepitaxial SiC layers can affect the performance of electronic devices in a serious manner or make its operation even impossible. Optical methods such as imaging ellipsometry (IE) and white light interference microscopy (WLIM) were applied for fast and non-contact investigation of defects in the epitaxially grown 12 µm 4H-SiC layers on 4H- SiC substrates. T2 - EOS Annual Meeting (EOSAM 2022) CY - Porto, Portugal DA - 12.09.2022 KW - Imaging ellipsometry KW - White light interference microscopy KW - Epitaxially grown 4H-SiC layers KW - Wide bandgap compound semiconductors PY - 2022 AN - OPUS4-56705 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Kazlagić, Anera A1 - Rosner, M. A1 - Vogl, Jochen T1 - Investigating the differences between MC-ICP-MS and MC-TIMS using conventional 87Sr/86Sr isotope ratios in limestone and slate reference materials N2 - The Federal Institute for Materials Research and Testing (BAM) organised an interlaboratory comparison (ILC) for the characterisation of 87Sr/86Sr isotope ratios in limestone (IAG/CGL ML-3) and Penrhyn slate (IAG OU-6) reference materials by applying the conventional method for 87Sr/86Sr isotope ratios. Samples were sent to thirteen analytical laboratories . Since both samples are powdered, rock materials, dissolution of the sample and Sr isolation via ion exchange chromatography were mandatory. This was done using acid, microwave/acid, bomb/acid digestion or borate fusion and subsequent isolation of Sr by means of commercially available ion exchange resins. In this study, we present and discuss the potential effects that differences between laboratories, and between two instrumental measurement techniques (i.e., MC-ICP-MS and MC-TIMS), may have upon the dispersion of measurement results of the 87Sr/86Sr isotope ratio in the two aforementioned reference materials. We used a statistical mixed effects model to assess the potential effects of both the laboratory and the measurement technique. Consensus values for both materials and associated standard uncertainties {(IAG/CGL ML-3 (0.708245±0.000004) mol/mol; IAG OU-6 (0.729769±0.000008) mol/mol} were estimated by fitting a linear, Gaussian mixed effects model (Pinheiro and Bates 2000) using the R function “lmer” defined in package “lme4”. The statistical results showed that there is no significant effect attributable to differences between instrumental techniques when both materials are considered together, or separately. The p-value of the test of significance of the measurement technique effect is greater than 0.54. For both materials there were statistically significant effects attributable to differences between laboratories when the measurement results for both materials were considered together and separately. This effect is less than 0.00004 in absolute value. However, for neither material did consideration or disregard for such differences induce significant changes in the estimate of the consensus value for the 87Sr/86Sr isotope ratio. Therefore, the effects attributable to differences between instrumental techniques or between laboratories can safely be disregarded when computing the best estimate for the true value of 87Sr/86Sr isotope ratio in these materials, by the community of expert laboratories represented in this study. T2 - GeoAnalysis 2022 CY - Freiberg, Germany DA - 06.08.2022 KW - Isotope ratio KW - Conventional isotope ratio KW - ILC KW - Traceability KW - Uncertainty KW - Isotope reference materials PY - 2022 AN - OPUS4-56848 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kohlbrecher, J. A1 - Breßler, Ingo T1 - Updates in SASfit for fitting analytical expressions and numerical models to small-angle scattering patterns N2 - Small-angle scattering is an increasingly common method for characterizing particle ensembles in a wide variety of sample types and for diverse areas of application. SASfit has been one of the most comprehensive and flexible curve-fitting programs for decades, with many specialized tools for various fields. Here, a selection of enhancements and additions to the SASfit program are presented that may be of great benefit to interested and advanced users alike: (a) further development of the technical basis of the program, such as new numerical algorithms currently in use, a continuous integration practice for automated building and packaging of the software, and upgrades on the plug-in system for easier adoption by third-party developers; (b) a selection of new form factors for anisotropic scattering patterns and updates to existing form factors to account for multiple scattering effects; (c) a new type of a very flexible distribution called metalog [Keelin (2016). Decis. Anal. 13, 243–277], and regularization techniques such as the expectation-maximization method [Dempster et al. (1977). J. R. Stat. Soc. Ser. B (Methodological), 39, 1–22; Richardson (1972) J. Opt. Soc. Am. 62, 55; Lucy (1974). Astron. J. 79, 745; Lucy (1994). Astron. Astrophys. 289, 983–994], which is compared with fits of analytical size distributions via the non-linear least-squares method; and (d) new structure factors, especially for ordered nano- and meso-scaled material systems, as well as the Ornstein–Zernike solver for numerical determination of particle interactions and the resulting structure factor when no analytical solution is available, with the aim of incorporating its effects into the small-angle scattering intensity model used for fitting with SASfit. KW - Small-angle scattering KW - Numerical models KW - Structure factors KW - Regularization KW - SAXS KW - SANS PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-565069 DO - https://doi.org/10.1107/S1600576722009037 SN - 0021-8898 SN - 1600-5767 VL - 55 IS - 6 SP - 1677 EP - 1688 PB - Wiley-Blackwell CY - Oxford AN - OPUS4-56506 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Held, Mathias T1 - Pre-colloquium: Inverse determination of elastic material parameters from the propagation behavior of guided ultrasonic waves using a convolutional neural network N2 - Geführte Ultraschallwellen sind für die Materialcharakterisierung hervorragend geeignet, da ihr Ausbreitungsverhalten abhängig von den Materialeigenschaften des untersuchten Werkstoffs ist. Um aus dem messtechnisch ermittelten Ausbreitungsverhalten geführter Ultraschallwellen Rückschlüsse auf die Materialparameter zu ziehen, werden in der aktuellen Forschung verschiedene inverse Methoden diskutiert. Dispersionsabbildungen im Frequenz-Wellenzahl-Bereich repräsentieren das Ausbreitungsverhalten geführter Ultraschallwellen. Maschinelles Lernen und insbesondere Convolutional-Neural-Networks (CNNs) sind eine Möglichkeit der automatisierten inversen Bestimmung der Materialparameter aus den Dispersionsabbildungen. In diesem Beitrag wird anhand synthetischer Daten gezeigt, wie das Ausbreitungsverhalten von geführten Ultraschallwellen unter Verwendung von CNNs und Dispersionsabbildungen genutzt werden kann, um die elastischen Konstanten einer isotropen plattenförmigen Struktur zu bestimmen. Anhand dieses Beispiels wird das generelle Vorgehen zur Anwendung maschineller neuronaler Lernverfahren aufgezeigt. Hierfür werden die verwendeten Daten analysiert, das Preprocessing erläutert und eine einfache CNN-Architektur gewählt. Im Rahmen der Auswertung wird insbesondere Wert auf die Erklärbarkeit und Zuverlässigkeit des verwendeten CNNs gelegt und so Grenzen und Möglichkeiten aufgezeigt. T2 - DAGA 2022 (Jahrestagung für Akustik) CY - Stuttgart, Germany DA - 21.03.2022 KW - Guided Waves KW - Maschinelles Lernen KW - Dispersionsabbildungen PY - 2022 AN - OPUS4-56566 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Alcalde-Vasquez, R. A1 - Moreno-Pedraza, A. A1 - Rosas-Román, I. A1 - Guillén-Alonso, H. A1 - Riedel, Jens A1 - Partida-Martínez, L. P. A1 - Winkler, R. T1 - MoBiMS: A Modular Miniature Mass Analyzer for the Real-Time 2 Monitoring of Gases and Volatile Compounds in Biological Systems N2 - Living organisms constantly interact with their environment, including through the exchange of gases. Respiration and the release and uptake of volatile organic compounds (VOCs) create dynamic microenvironments in biological systems. Studying the kinetics of volatiles in biological systems requires expensive instruments, and data analysis is challenging. Therefore, we aimed to design a minimal analytical device for measuring the composition of gaseous mixtures in realtime. We built the ‘Modular Biological Mass Spectrometer’ (MoBiMS) from 3D-printed parts and custom sensors to fit a wide array of experimental set-ups. We tested the chemical detection range and temporal resolution of the MoBiMS employing pure compounds and complex biological samples. Compounds with a higher than 0.4 mmHg vapor pressure and a molecular weight up to 154 g/mol were reliably sensed within seconds. The generated electron impact (EI) spectra were directly comparable with standard databases like the NIST EI library. Under a direct analysis approach, the MoBiMS identified the characteristic odor of banana (Musa sp.), that is, isoamyl acetate; tracked the dynamics of CO2 release while the Alka-Seltzer® reaction occurred showed the kinetics of the transient production and consumption of carbon dioxide during photosynthesis. MoBiMS also discriminated between volatile compounds ions coming from tobacco (Nicotiana benthamiana) leaves and the surrounding air through untargeted analysis. The small footprint of the MoBiMS and its relatively low energy consumption facilitate in situ analyses, as an additional gas supply is not necessary with EI ionization. The MoBiMS is easy to assemble, and its construction and operation are very cost-efficient compared to commercial devices. The analytical performance of the MoBiMS is suitable for real-time studies of biological systems, environmental monitoring, and medical diagnostics. KW - Mass spectrometry KW - Instrumentation KW - Miniaturization KW - Volatiles PY - 2022 DO - https://doi.org/10.1016/j.microc.2021.107090 SN - 0026-265X VL - 175 PB - Elsevier B.V. CY - Amsterdam AN - OPUS4-56528 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Wilsch, Gerd T1 - Application of LIBS in civil engineering – status, trends and challenges N2 - The main application of LIBS in civil engineering is the detection of harmful ions in concrete, which can penetrate the component through the porous concrete structure. The advantages of LIBS over standard methods are the possibility of multi-element analysis, measurement speed, spatially resolved measurements, and minimal sample preparation. The spatially resolved measurements of LIBS allow the assessment of the heterogeneity of the concrete by measuring separately the chemical composition of the aggregates and the binder matrix. The latter is particularly relevant because the determined elemental distribution can be directly related to the binder matrix. This is not possible with standard methods, since the material is homogenized to powder during sample preparation stage and the determined concentration is thus related to the total mass. In addition to the use of LIBS for the specific analysis of individual harmful ions, LIBS can also be used to estimate the concrete composition and thus determine, for example, the type of cement used. Corresponding information are relevant for the estimation of the remaining service life and for the preparation of a maintenance concept. In recent years, LIBS has been increasingly used in civil engineering. Currently, however, it is primarily used in research institutions and only occasionally in building materials laboratories. Special commercial devices have also been developed, which greatly simplify the application due to the high degree of automation. Mobile LIBS systems allow on-site application. A central point, which limits the use of LIBS in the commercial sector, is the lack of norms and standards. Therefore, within the framework of a project funded by the German government, work has been carried out on the preparation of a leaflet on quantitative chlorine determination in concrete, which will be published this year. In interlaboratory comparisons the robustness and accuracy for the practical application was demonstrated. LIBS also has great potential in the recycling of construction waste in conjunction with hyperspectral sensors. This issue is currently being addressed in a national project. During the presentation, the state of the art of LIBS in civil engineering will be presented, next steps will be discussed, and future challenges will be outlined. T2 - XII international conference on laser induced breakdown spectroscopy (LIBS 2022) CY - Bari, Italy DA - 04.09.2022 KW - LIBS KW - Concrete KW - Chlorine KW - Civil engineering PY - 2022 AN - OPUS4-56535 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hallier, Dorothea C. T1 - Inonizing Radiation Damage to Nucleoprotein Filaments . Literaturseminar N2 - Literaure Seminar on progress of doctoral thesis with title "ionizing radiation damage to nucleoprotein filaments involved in DNA recombination, replication and repair" T2 - Literaturseminar Uni Potsdam CY - Potsdam, Germany DA - 25.01.2022 KW - Radiation KW - Radiation damage KW - Nucleoprotein filaments KW - Radiation damage dosimetry KW - Gene-V Protein KW - Single-stranded DNA-binding protein KW - GVP G5P KW - Protein purification and expression KW - DNA PY - 2022 AN - OPUS4-56537 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hallier, Dorothea C. T1 - Jahresvortrag Ionizing radiation damage to nucleoprotein filaments N2 - Jahresvortrag AG Seitz Fraunhofer IZI BB Potsdam about progress of doctoral thesis with the title "Ionizing Radiation Damage to Nucleoprotein filaments involved in DNA recombination, replication and repair T2 - Jahresmeeting Fraunhofer IZI-BB Potsdam, AG Biomarkervalidierung und Assayentwicklung CY - Potsdam, Germany DA - 18.02.2022 KW - Radiation KW - Radiation damage KW - Nucleoprotein filaments KW - Single-stranded DNA-binding protein KW - Protein expression and purification KW - DNA KW - Radiation damage dosimetry PY - 2022 AN - OPUS4-56539 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Wilsch, Gerd T1 - Laser Induced Breakdown Spectroscopy – A Tool for the Chemical Investigation of Concrete N2 - LIBS is a complementary method to XRF and can detect all elements without the need for vacuum conditions. Automated systems are already commercially available capable of scanning surfaces with a resolution of up to 0.1 mm within a few minutes. In addition to possible applications in R&D, LIBS is also used for practical applications in building materials laboratories and even on-site. In view of ageing infrastructure facilities, a reliable assessment of the condition of concrete structures is of increasing interest. For concrete structures, the ingress of potential harmful ions is affecting the serviceability and eventually structural performance. Pitting corrosion induced by penetrating chlorides is the dominant deterioration mechanism. Condition assessment based on frequently performed chloride profiling can be useful to identify the extent and evolution of chloride ingress. This could prove to be more economical than extensive repairs, especially for important infrastructure facilities. Currently the most common procedure for determining the chloride content is wet chemical analysis with standard resolution of 10 mm. The heterogeneity is not considered. LIBS is an economical alternative for determining the chloride content at depth intervals of 1 mm or less. It provides 2D distributions of multiple elements and can locate spots with higher concentrations. The results are directly correlated to the mass of binder and can also be performed on-site with a mobile LIBS-System. The application of a LIBS-system is presented. Calibration is required for quantitative analysis. Concrete cores were drilled, sliced and analyzed to determine the 2D-distribution of harmful elements. By comparing the chloride ingress and the carbonation, the interaction of both processes can be visualized in a measurement that takes less than 10 minutes for a 50 mm x 100 mm drill core. A leaflet on the use of LIBS for the chloride ingress assessment has been completed. T2 - NDT-CE 2022 - The International Symposium on Nendestructive Testing in Civil Engineering CY - Zurich, Switzerland DA - 16.08.2022 KW - Chlorides KW - Corrosion KW - Imaging KW - Service life KW - Damage assessment KW - LIBS PY - 2022 AN - OPUS4-56540 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Meermann, Björn T1 - On-line hyphenation of capillary electrophoresis with multicollector-ICP-MS (CE/MC-ICP-MS) for species-specific isotope ratio analysis of sulfur species N2 - In many scientific fields, isotopic analysis can offer valuable information, e.g., for tracing the origin of food products, environmental contaminants, forensic and archaeological samples (provenance determination), for age determination of minerals (geochronological dating) or for elucidating chemical processes. Up to date, typically bulk analysis is aimed at measuring the isotopic composition of the entire elemental content of the sample. However, the analyte element is usually present under the form of different elemental species. Thus, separating species of interest from one another and from matrix components prior to isotope ratio measurements can provide species-specific isotopic information, which could be used for tracing the origin of environmental pollutants and elucidation of (environmental) speciation. Using on-line hyphenations of separation techniques with multicollector-ICP-MS (MC-ICP-MS) can save time and effort and enables the analysis of different species during a single measurement. In this work, we developed an on-line hyphenation of CE with multicollector-ICP-MS (CE/MC-ICP-MS) for isotopic analysis of sulfur species. With this method, the isotopic composition of sulfur in sulfate originating from river water could be analyzed without sample preparation. The results were compared with data from off-line analysis of the same samples to ensure accuracy. The precision of the results of the on-line measurements was high enough to distinguish the rivers from one another by the isotopic signature of the river water sulfate. Next to environmental applications, a current field is species-specific isotopic analysis of biomolecules, as sulfur is the only covalently bound constituent of proteins which can be analyzed by MC-ICP-MS. Data analysis of transient signals in terms of isotope ratio determination is further issue - we developed a small free accessible App allowing for fast data analysis taking relevant aspects (e.g., mass bias correction, peak picking, …) into account. T2 - SCIX 2022 CY - Cincinnati, OH, USA DA - 02.10.2022 KW - CE KW - MC-ICP-MS KW - Speciation Analysis KW - Species-specific Isotope ratios PY - 2022 AN - OPUS4-56543 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -