TY - GEN A1 - Lisec, Jan T1 - IsoCor N2 - Despite numerous advantages offered by hyphenation of chromatography and electrokinetic separation methods with multicollector (MC) ICP-MS for isotope analysis, the main limitation of such systems is the decrease in precision and increase in uncertainty due to generation of short transient signals. To minimize this limitation, most authors compare several isotope ratio calculation methods and establish a multi-step data processing routine based on the precision and accuracy of the methods. However, to the best of our knowledge, there is no universal data processing tool available that incorporates all important steps of the treatment of the transient signals. Thus, we introduce a data processing application (App) IsoCor that facilitates automatic calculation of isotope ratios from transient signals and eases selection of the most suitable method. The IsoCor App performs baseline subtraction, peak detection, mass bias correction, isotope ratio calculation and delta calculation. The feasibility and reliability of the App was proven by reproducing the results from isotope analysis of three elements (neodymium, mercury and sulfur) measured on-line via hyphenated systems. The IsoCor App provides trackability of the results to ensure quality control of the analysis. KW - Shiny-App KW - ICP-MS KW - Software PY - 2022 UR - https://github.com/cran/IsoCor/ PB - GitHub CY - San Francisco, CA, USA AN - OPUS4-56307 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Landis, E. A1 - Hassefras, Emiel A1 - Oesch, Tyler A1 - Niederleithinger, Ernst T1 - A Microstructural Basis for Diffuse Ultrasound in Concrete T2 - Proceedings of NDT-CE 2022 N2 - Attenuation of ultrasonic signals in concrete has the potential to carry much information about the microstructure of the material. In this work a series of concrete specimens of varying porosities and pore size distributions were internally imaged with x-ray computed tomography (CT), and then subsequently examined with throughtransmission ultrasound. The CT images were used to quantify both capillary porosity of cement paste as well as internal interfaces that are likely to produce elastic wave scattering. Ultrasound signals were represented as a diffusion process such that absorption and scattering attenuation could be isolated. As implemented, the diffusion model was a poor predictor of capillary porosity, while diffusivity was a reasonable predictor of scattering interfaces. Diffusivity was found to scale extremely well with small scale porosity, which made it a good predictor of compressive strength. T2 - NDT-CE 2022 CY - Zurich, Switzerland DA - 16.08.2022 KW - Concrete KW - X-ray tomography KW - Ultrasound PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-563371 UR - https://www.ndt.net/article/ndtce2022/paper/61592_manuscript.pdf SP - 1 EP - 4 PB - NDT.net AN - OPUS4-56337 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard T1 - dataMerge V0.1 - A statistics-aware binning and merging backend N2 - A tool for merging and/or rebinning single or multiple datasets to achieve a lower point density with best possible statistics. highly scriptable, CLI, no GUI Version 0.1: works but could do with a cleanup. Weighting by uncertainty currently always on, but should be optional for use as an azimuthal or radial averager KW - X-ray science KW - Image averaging KW - Dataset merging KW - Photon counting detectors KW - SAXS KW - SANS KW - X-ray scattering KW - X-ray diffraction PY - 2022 DO - https://doi.org/10.6084/m9.figshare.21591360 PB - Digital Science CY - Cambridge, MA, USA AN - OPUS4-56340 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Radtke, Martin A1 - Kulow, A. A1 - Reinholz, Uwe A1 - de Oliveira Guilherme Buzanich, Ana A1 - Emmerling, Franziska A1 - Streli, C. A1 - Fittschen, U. E. A. A1 - Hampel, S. T1 - Energy Resolved Imaging with Coded Apertures N2 - Our aim is to develop a simple and inexpensive method for full field X-ray fluorescence imaging.We combine an energydispersive array detector with a coded aperture to obtain high resolut ion images. To obtain the information from the recorded image a reconstruction step is necessary. The reconstruction methods we have developed, were tested on simulated data and then applied to experimental data. The first tests were carried out at the BAMline @BESSY II. This method enables the simultaneous detection of multiple elements,which is important e.g. in the field of catalysis. T2 - SRI 2021 CY - Online meeting DA - 28.3.2022 KW - Synchrotron KW - BAMline KW - Machine Learning KW - Coded Aperture PY - 2022 AN - OPUS4-56298 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kulow, Anicó A1 - de Oliveira Guilherme Buzanich, Ana A1 - Reinholz, Uwe A1 - Emmerling, Franziska A1 - Hampel, S. A1 - Fittschen, UEA A1 - Streli, C. A1 - Radtke, Martin T1 - Reconstruction for coded aperture full-field x-ray fluorescence imaging JF - Advances in x-ray analysis N2 - X-ray fluorescence imaging is a well-established tool in materials characterization. In this work, we present the adaption of coded aperture imaging to full-field X-ray fluorescence imaging at the synchrotron. Coded aperture imaging has its origins in astrophysics, and has several advantages: Coded apertures are relatively easy to fabricate, achromatic, allow a high photon throughput, and high angular acceptance. Coded aperture imaging is a two-step-process, consisting of the measurement process and a reconstruction step. Different programs have been written, for the raytracing/forward projection and the reconstruction. Experiments with coded aperture in combination with a Color X-ray Camera and an energy-dispersive area detector, have been conducted at the BAMline. Measured samples were successfully reconstructed, and gave a 9.1-fold increase in count rate compared to a polycapillary optic. KW - Synchrotron KW - BAMline KW - Coded Aperture PY - 2022 SN - 1097-0002 VL - 65 SP - 57 EP - 70 PB - Cambridge University Press CY - Cambridge AN - OPUS4-56350 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Steinhäuser, Lorin A1 - Piechotta, Christian A1 - Westphalen, Tanja A1 - Kaminski, Katja T1 - Evaluation, comparison and combination of molecularly imprinted polymer solid phase extraction and classical solid phase extraction for the preconcentration of endocrine disrupting chemicals from representative whole water samples JF - Talanta Open N2 - Estrogens are endocrine disrupting chemicals and of high concerns due to demonstrated harmful effects on the environment and low effect levels. For monitoring and risk assessment, several estrogens were included in the "watch list" of the EU Water Framework Directive which sets very low environmental quality standard (EQS) levels for Estrone (E1) and 17β-Estradiol (E2) of 0.4 ng L−1 and for 17α-Ethinylestradiol (EE2) of 0.035 ng L−1 requiring sensitive detection methods, as well as extensive sample preparation. A sensitive, derivatization-free, isotope dilution calibration HPLC-MS/MS method for a panel of 5 selected estrogens (including the 3 estrogens of the EU WFD watchlist), and a procedure for the reproducible preparation of a representative whole water matrix including mineral water, humic acids and solid particulate matter are presented. These are used in a diligent comparison of classical solid phase extraction (SPE) on hydrophilic-lipophilic balanced (HLB) phase to SPE on an estrogen-specific molecularly imprinted polymer phase (MISPE) for ultra-trace levels of the analytes (1–10 ng L−1). Additionally, a two-step procedure combining HLB SPE disks followed by MISPE is evaluated. The tow-step procedure provides superior enrichment, matrix removal and sample throughput while maintaining comparable recovery rates to simple cartridge SPE. Estimated method quantification limits (MQLs) range from 0.109–0.184 ng L−1 and thus meet EQS-levels for E1 and E2, but not EE2. The representative whole water matrix provides a reproducible comparison of sample preparation methods and lays the foundation for a certified reference material for estrogen analysis. The presented method will serve as the basis for an extended validation study to assess its use for estrogen monitoring in the environment. KW - Estrogens KW - Whole water samples KW - Molecular imprinted polymers KW - EU-WFD PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-563547 DO - https://doi.org/10.1016/j.talo.2022.100163 SN - 2666-8319 VL - 6 SP - 1 EP - 5 PB - Elsevier B.V. CY - Amsterdam, Niederlande AN - OPUS4-56354 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Simon, Fabian A1 - Gehrenkemper, Lennart A1 - Meermann, Björn T1 - HR-CS-GFMAS as a new screening method for emerging pollutants – per- and polyfluoroalkyl substances (PFASs) in the environment N2 - Per- and polyfluorinated alkyl substances (PFASs) are a group of several thousand individual compounds. Many 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. In the present work a HR-CS-GFMAS method for EOF analysis was utilized for suspended particulate matter (SPM) analysis in German rivers in time lines from 2005–2020. Therefore, time and spatial resolved trends were investigated. In addition, SPM samples were analyzed for the Σ41PFAS using target analysis based on UHPLC-HRMS. Overall, target analysis drastically underestimated the total PFAS burden in SPM of German rivers compared to the EOF HR-CS-GFMAS analysis. Using a fluorine mass balance approach, only 0.2% to 38.6% of the EOF was explainable using the Σ41PFAS determined with target analysis. Our study highlights the need to integrate PFAS sum parameters (e.g., EOF with HR-CS-GFMAS) in PFAS risk assessment strategies. T2 - Adlershofer Forschungsforum 2022 CY - Berlin, Germany DA - 11.11.2022 KW - PFAS KW - HR-CS-GFMAS KW - Fluorine KW - SPM PY - 2022 AN - OPUS4-56392 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Rabe, U. A1 - Pudovikov, S. A1 - Herrmann, H.-G. A1 - Wiggenhauser, H. A1 - Prabhakara, Prathik A1 - Niederleithinger, Ernst T1 - Evaluation of retroreflective corner echo for detection of surface breaking cracks in concrete by ultrasound T2 - Proceedings of NDT-CE 2022 N2 - The retroreflective corner echo is used, for example, in ultrasonic non-destructive testing of metals to find fatigue cracks in tubes or shafts. If the much weaker crack tip signal is additionally detected, the crack length can also be determined. A corner reflection occurs in cases of surface breaking cracks with predominantly perpendicular orientation to the surface. The intensity of the corner reflection depends on the angle of incidence and on the ultrasonic wave mode used. For the reliable detection of vertical surface breaking cracks in metals, transversal waves are commonly used, which propagate at an angle of 37° to 53° to the inspection surface. As shown in this contribution, the wide spread low frequency ultrasonic arrays with dry point contact sources available for ultrasonic testing of concrete also allow to receive corner echoes. These devices generate transversal waves in concrete structures with a large divergence of the sound field. A series of experiments was carried out with such dry point contact arrays on concrete specimens with artificial test defects and controlled induced cracks of different depths. The ultrasonic time-of-flight signals were recorded, exported and reconstructed utilising the SAFT (Synthetic Aperture Focusing Technique) algorithm. The SAFT reconstruction parameters were adjusted to visualize the corner echo indication. As will be shown, with this targeted processing, the reproducible detection of surface breaking cracks in concrete is possible. The retroreflective corner echo can thus be exploited in civil engineering for non-destructive inspection of concrete. T2 - NDT-CE 2022 CY - Zurich, Switzerland DA - 16.08.2022 KW - Concrete KW - Crack depth KW - Ultrasound KW - SAFT PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-563365 UR - https://www.ndt.net/article/ndtce2022/paper/27256_manuscript.pdf IS - 27256 SP - 1 EP - 4 PB - NDT.net AN - OPUS4-56336 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Jasiuniene, E. A1 - Yilmaz, Bengisu A1 - Smagulova, D. A1 - Bhat, G. A. A1 - Cicenas, V. A1 - Zukauskas, E. A1 - Mazeika, L. T1 - Non-Destructive Evaluation of the Quality of Adhesive Joints Using Ultrasound, X-ray, and Feature-Based Data Fusion JF - Applied Sciences N2 - The aim of this work is to achieve reliable nondestructive evaluation (NDE) of adhesively bonded aerospace components by developing novel multidimensional data fusion techniques, which would combine the information obtained by ultrasonic and X-ray NDE methods. Separately, both NDE techniques have their advantages and limitations. The integration of data obtained from pulse echo immersion ultrasound testing and radiography holds immense potential to help improve the reliability of non-destructive evaluation. In this study, distinctive features obtained from single techniques, traditional ultrasonic pulse echo testing, and radiography, as well as fused images, were investigated and the suitability of these distinctive features and fusion techniques for improving the probability of defect detection was evaluated. For this purpose, aluminum single lap joints with brass inclusions were analyzed using ultrasound pulse echo and radiography techniques. The distinctive features were extracted from the data obtained, and images of features obtained by both techniques were fused together. Different combinations of features and fusion algorithms were investigated, considering the desire to automate data evaluation in the future. KW - Data fusion KW - Ultrasonics KW - Radiography PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-565789 DO - https://doi.org/10.3390/app122412930 VL - 12 IS - 24 SP - 1 EP - 20 PB - MDPI AN - OPUS4-56578 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 JF - Journal of applied crystallography 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 -