TY - JOUR A1 - Fricke, F. A1 - Mahmood, S. A1 - Hoffmann, J. A1 - Brandalero, M. A1 - Liehr, Sascha A1 - Kern, Simon A1 - Meyer, Klas A1 - Kowarik, S. A1 - Westerdick, S. A1 - Maiwald, Michael A1 - Hübner, M. T1 - Artificial Intelligence for Mass Spectrometry and Nuclear Magnetic Resonance Spectroscopy N2 - Mass Spectrometry (MS) and Nuclear Magnetic Resonance Spectroscopy (NMR) are critical components of every industrial chemical process as they provide information on the concentrations of individual compounds and by-products. These processes are carried out manually and by a specialist, which takes a substantial amount of time and prevents their utilization for real-time closed-loop process control. This paper presents recent advances from two projects that use Artificial Neural Networks (ANNs) to address the challenges of automation and performance-efficient realizations of MS and NMR. In the first part, a complete toolchain has been developed to develop simulated spectra and train ANNs to identify compounds in MS. In the second part, a limited number of experimental NMR spectra have been augmented by simulated spectra to train an ANN with better prediction performance and speed than state-of-theart analysis. These results suggest that, in the context of the digital transformation of the process industry, we are now on the threshold of a possible strongly simplified use of MS and MRS and the accompanying data evaluation by machine-supported procedures, and can utilize both methods much wider for reaction and process monitoring or quality control. T2 - 2021 Design, Automation & Test in Europe Conference & Exhibition (DATE) CY - Grenoble, France DA - 01.02.2021 KW - Industry 4.0, KW - Cyber-physical systems KW - Artificial neural networks KW - Mass spectrometry KW - Nuclear magnetic resonance spectroscopy PY - 2021 DO - https://doi.org/10.23919/DATE51398.2021.9473958 SP - 615 EP - 620 PB - IEEE AN - OPUS4-55360 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bekemeier, Simon A1 - Caldeira Rêgo, C. R. A1 - Mai, H. L. A1 - Sikia, Ujjal A1 - Waseda, O. A1 - Apel, M. A1 - Arendt, F. A1 - Aschemann, A. A1 - Bayerlein, Bernd A1 - Courant, R. A1 - Dziwis, G. A1 - Fuchs, F. A1 - Giese, U. A1 - Junghanns, K. A1 - Kamal, M. A1 - Koschmieder, L. A1 - Leineweber, S. A1 - Luger, M. A1 - Lukas, M. A1 - Maas, J. A1 - Mertens, J. A1 - Mieller, Björn A1 - Overmeyer, L. A1 - Pirch, N. A1 - Reimann, J. A1 - Schröck, S. A1 - Schulze, P. A1 - Schuster, J. A1 - Seidel, A. A1 - Shchyglo, O. A1 - Sierka, M. A1 - Silze, F. A1 - Stier, S. A1 - Tegeler, M. A1 - Unger, Jörg F. A1 - Weber, M. A1 - Hickel, Tilmann A1 - Schaarschmidt, J. T1 - Advancing Digital Transformation in Material Science: The Role of Workflows Within the MaterialDigital Initiative N2 - The MaterialDigital initiative represents a major driver toward the digitalization of material science. Next to providing a prototypical infrastructure required for building a shared data space and working on semantic interoperability of data, a core focus area of the Platform MaterialDigital (PMD) is the utilization of workflows to encapsulate data processing and simulation steps in accordance with findable, accessible, interoperable, and reusable principles. In collaboration with the funded projects of the initiative, the workflow working group strives to establish shared standards, enhancing the interoperability and reusability of scientific data processing steps. Central to this effort is the Workflow Store, a pivotal tool for disseminating workflows with the community, facilitating the exchange and replication of scientific methodologies. This article discusses the inherent challenges of adapting workflow concepts, providing the perspective on developing and using workflows in the respective domain of the various funded projects. Additionally, it introduces the Workflow Store’s role within the initiative and outlines a future roadmap for the PMD workflow group, aiming to further refine and expand the role of scientific workflows as a means to advance digital transformation and foster collaborative research within material science. KW - Digitalisation KW - FAIR principles KW - MaterialDigital KW - Scientific workflows KW - Semantic interoperability PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-624088 DO - https://doi.org/10.1002/adem.202402149 SN - 1527-2648 IS - 2402149 SP - 1 EP - 25 PB - Wiley-VCH GmbH AN - OPUS4-62408 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schmitt, R. A1 - Koerfer, F. A1 - Sadowny, O. A1 - Zimmermann, J. A1 - Krüger-Sehm, R. A1 - Xu, M. A1 - Dziomba, T. A1 - Koenders, L. A1 - Goch, G. A1 - Tausendfreund, A. A1 - Patzelt, S. A1 - Simon, S. A1 - Rockstroh, L. A1 - Bellon, Carsten A1 - Staude, Andreas A1 - Woias, P. A1 - Goldschmidtböing, F. A1 - Rabold, M. T1 - Virtuelle Messgeräte - Definition und Stand der Entwicklung N2 - Die Mikro- und Nanotechnologie gehört zu den Schlüsseltechnologien des 21. Jahrhunderts mit hohen Wachstumsprognosen, wie auch die im Auftrag des BMBF durchgeführte Studie “Nanotechnologie als wirtschaftlicher Wachstumsmarkt” von 2004 ausführlich darstellt. Aus diesem Trend resultiert ein steigender Bedarf an Messsystemen, die Nanostrukturen prozessnah bzw. im Fertigungsprozess charakterisieren können. Virtuelle Messgeräte liefern Erkenntnisse zur Entwicklung neuartiger Messsysteme, Analyse und Optimierung bestehender Verfahren sowie die Bestimmung der Messunsicherheit und modellbasierten Korrektur systematischer Fehler. Der virtuelle Messprozess umfasst neben dem Messmittel auch die Probe und die Wechselwirkungen zwischen beiden. In diesem Beitrag werden virtuelle Messgeräte vorgestellt sowie deren Anwendung diskutiert. N2 - Micro- and nanotechnology experienced a high economic growth in recent years. This yields in a growing demand for measuring instruments which are closely linked to the production process. Virtual measuring instruments provide knowledge for the development of new systems, the analysis and optimization of established devices as well as the determination of the uncertainty in measurement. The virtual measuring process consists of the measuring instrument, the sample, and the interaction between both. In this article examples of current developments of virtual instruments are presented and their way of utilization is discussed. KW - Virtuelle Messtechnik KW - Simulation KW - Messunsicherheit KW - Virtual metrology KW - Measurement uncertainty PY - 2008 DO - https://doi.org/10.1524/teme.2008.0872 SN - 0340-837X SN - 0178-2312 SN - 0171-8096 VL - 75 IS - 5 SP - 298 EP - 310 PB - Oldenbourg CY - München AN - OPUS4-17569 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - RPRT A1 - Antoni, S. A1 - Clemens, J. A1 - Kunath, K. A1 - Rabe, J. A1 - Simon, K. A1 - Uhlig, S. A1 - Wehrstedt, Klaus-Dieter T1 - Evaluation of the 3rd round robin on solid oxidizer test (UN O.1) with calcium peroxide, sodium nitrate, sodium perborate monohydrate N2 - The classification of solid oxidizers according to the regulations on the transport of dangerous goods (based on the UN Recommendations/Model Regulations and accepted by all international organisations for the transport of dangerous goods as ADR, IMO, IATA) and in future also according to the GHS (Globally Harmonized System of Classification and Labelling of Chemicals) is performed on the basis of the results of the UN test O.1 (UN test O.1 ―Test for oxidizing solids‖ described in chapter 34.4.1 in the Recommendations on the Transport of Dangerous Goods – Manual of Tests and Criteria, see [1]). This test was introduced into the UN Manual of Tests and Criteria in 1995 as a replacement for a similar test from 1986. Even if the UN O.1 test as described in the current 5th revised edition of UN Manual of Tests and Criteria gives some improvements compared to the old test, which had had many deficiencies, there are still some problems left with this test in terms of e.g. repeatability or reproducibility of test results, how to handle compacted or multilayer formulations like tablets, toxicity and partly significantly varying particle size distribution within defined fractions of 150 μm to 300 μm of the reference oxidizer potassium bromate (KBrO3). For this reason the IGUS EOS working group installed an ad-hoc working group in 2002 assigned with the task to propose solutions for the existing problems. The appropriateness of such proposed solutions has to be proved by the method of interlaboratory (round robin) tests before they are presented for the adoption to the UN Committee of Experts on the TDG and on the GHS with a proposal of a completely revised test procedure. KW - Round robin KW - Solid oxidizer test KW - United Nations KW - IGUS KW - EOS KW - Calcium peroxide KW - Sodium nitrate KW - Sodium perborate monohydrate PY - 2011 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-232246 SN - 978-3-9813853-7-3 IS - Final Report, 2009 - 2011 SP - 1 EP - 192 PB - Bundesanstalt für Materialforschung und -prüfung (BAM) CY - Berlin AN - OPUS4-23224 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - RPRT A1 - Antoni, S. A1 - Kunath, K. A1 - Lüth, Peter A1 - Simon, K. A1 - Uhlig, S. T1 - Evaluation of the interlaboratory test on the method UN O.2 / EC A.21 'Test for oxidizing liquids' 2009 - 2010 N2 - For the classification of chemicals, special standardized test procedures have been developed and are used world-wide. Safe handling and use of these chemicals depend on the correct classification which therefore must be based on the precise and correct execution of the tests and their evaluation. In this context interlaboratory tests (round robin tests, interlaboratory comparisons / intercomparisons) are a crucial element of a laboratory's quality system. Participation in interlaboratory tests is explicitly recommended by the standard ISO/IEC 17025. The present document reports on the results of the interlaboratory test 2009/2010 on the test methods UN O.2 “Test for oxidizing liquids” [1] / EC A.21 “Oxidizing Properties (Liquids)” [2] which was organized by the Center for Quality Assurance for Testing of Dangerous Goods and Hazardous Substances. The test methods UN O.2 and EC A.21 are applied to characterize the oxidizing properties of liquid chemical substances or mixtures. To differentiate between chemicals with hazardous / dangerous oxidizing properties and chemicals which are not classified as hazardous / dangerous, the substance’s oxidizing properties are compared to those of a standard reference substance. Since the methods (UN O.2 / EC A.21) were developed and came into force in the early nineties a systematic review concerning the practical application of the test method has not been carried out. KW - Oxidiser KW - Oxidierend KW - Gefahrgut KW - Dangerous goods KW - UN O.2 KW - Prüfmethode KW - Test method PY - 2011 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-250904 SN - 978-3-9814634-0-8 SP - 1 EP - 95 PB - Bundesanstalt für Materialforschung und -prüfung (BAM) CY - Berlin ET - Final report AN - OPUS4-25090 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - RPRT A1 - Antoni, S. A1 - Kunath, K. A1 - Lüth, Peter A1 - Schlage, R. A1 - Simon, K. A1 - Uhlig, S. A1 - Wildner, W. A1 - Zimmermann, C. T1 - Evaluation of the interlaboratory test on the method UN test O.1 'Test for oxidizing solids' with sodium perborate monohydrate 2005 / 06 N2 - The classification of solid oxidizers according to the GHS (Globally Harmonized System of Classifica-tion and Labelling of Chemicals) and according to regulations on the transport of dangerous goods (based on the UN Recommendations/Model Regulations and implemented in all carrier domains as transport by road, railway, sea, air) is performed on the basis of the results of the UN test O.1 (―Test for oxidizing solids‖ described in chapter 34.4.1 in the Recommendations on the Transport of Danger-ous Goods, Manual of Tests and Criteria, Fifth revised edition, United Nations, New York and Geneva, 2009). This test was introduced into the UN Test Manual in 1995 as a replacement for a similar test from 1986. Even though the O.1 test is much better than the previous one there are still many prob-lems with this test. For this reason the IGUS-EOS working group (international group of experts on the explosion risks of unstable substances – working group: energetic and oxidizing substances) installed an ad-hoc working group in 2002 assigned with the task of proposing solutions for the existing prob-lems. The adequacy of such proposals has to be proven preferably by interlaboratory comparison (interlaboratory test) before they are presented to the UN Sub Committee for adoption into the UN Test Manual. The present report is the evaluation of an interlaboratory test which was designed by the Ad-hoc working group in order to find out whether the current method of comparing combustion times of test mixtures with those of reference mixtures is suitable in principle and whether some approaches for improvement of the method can be identified. KW - Oxidiser KW - Oxidierend KW - Gefahrgut KW - Dangerous goods KW - UN O.1 KW - Prüfmethode KW - Test method PY - 2010 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-250919 UR - http://www.bam.de/de/service/publikationen/publikationen_medien/un_test_for_oxidizing_solids_final_report_on_interlab_test.pdf SN - 978-3-9814281-2-4 SP - 1 EP - 65 PB - Bundesanstalt für Materialforschung und -prüfung (BAM) CY - Berlin ET - Final report AN - OPUS4-25091 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Fricke, F. A1 - Mahmood, S. A1 - Hoffmann, J. A1 - Brandalero, M. A1 - Liehr, Sascha A1 - Kern, Simon A1 - Meyer, Klas A1 - Kowarik, Stefan A1 - Westerdicky, S. A1 - Maiwald, Michael A1 - Hübner, M. T1 - Artificial Intelligence for Mass Spectrometry and Nuclear Magnetic Resonance Spectroscopy N2 - Mass Spectrometry (MS) and Nuclear Magnetic Resonance Spectroscopy (NMR) are critical components of every industrial chemical process as they provide information on the concentrations of individual compounds and by-products. These processes are carried out manually and by a specialist, which takes a substantial amount of time and prevents their utilization for real-time closed-loop process control. This paper presents recent advances from two projects that use Artificial Neural Networks (ANNs) to address the challenges of automation and performance-efficient realizations of MS and NMR. In the first part, a complete toolchain has been developed to develop simulated spectra and train ANNs to identify compounds in MS. In the second part, a limited number of experimental NMR spectra have been augmented by simulated spectra to train an ANN with better prediction performance and speed than state-of-theart analysis. These results suggest that, in the context of the digital transformation of the process industry, we are now on the threshold of a possible strongly simplified use of MS and MRS and the accompanying data evaluation by machine-supported procedures, and can utilize both methods much wider for reaction and process monitoring or quality control. T2 - 2021 Design, Automation & Test in Europe Conference & Exhibition (DATE) CY - Online meeting DA - 01.02.2021 KW - Industry 4.0 KW - Cyber-Physical Systems KW - Artificial Neural Networks KW - Mass Spectrometry KW - Nuclear Magnetic Resonance Spectroscopy PY - 2021 UR - www.date-conference.com SN - 978-3-9819263-5-4 SP - 615 EP - 620 PB - Research Publishing AN - OPUS4-52180 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Chen, Ya‐Fan A1 - Arendt, Felix A1 - Bornhöft, Hansjörg A1 - de Camargo, Andréa S. S. A1 - Deubener, Joachim A1 - Diegeler, Andreas A1 - Gogula, Shravya A1 - Contreras Jaimes, Altair T. A1 - Kempf, Sebastian A1 - Kilo, Martin A1 - Limbach, René A1 - Müller, Ralf A1 - Niebergall, Rick A1 - Pan, Zhiwen A1 - Puppe, Frank A1 - Reinsch, Stefan A1 - Schottner, Gerhard A1 - Stier, Simon A1 - Waurischk, Tina A1 - Wondraczek, Lothar A1 - Sierka, Marek T1 - Ontology‐Based Digital Infrastructure for Data‐Driven Glass Development N2 - The development of new glasses is often hampered by inefficient trial‐and‐error approaches. The traditional glass manufacturing process is not only time‐consuming, but also difficult to reproduce with inevitable variations in process parameters. These challenges are addressed by implementing an ontology‐based digital infrastructure coupled with a robotic melting system. This system facilitates high‐throughput glass synthesis and ensures the collection of consistent process data. In addition, the digital infrastructure includes machine learning models for predicting glass properties and a tool for extracting patent information. Current glass databases have significant gaps in the relationships between compositions, process parameters, and properties due to inconsistent studies and nonconforming units. In addition, process parameters are often omitted, and even original literature references provide limited information. By continuously expanding the database with consistent, high‐quality data, it is aimed to fill these gaps and accelerate the glass development process. KW - Digitalisation KW - Data-driven glass development KW - Ontology PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-625844 DO - https://doi.org/10.1002/adem.202401560 SN - 1527-2648 SP - 1 EP - 12 PB - Wiley VHC-Verlag AN - OPUS4-62584 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Eiby, Simon H. J. A1 - Tobler, Dominique J. A1 - Voigt, Laura A1 - van Genuchten, Case M. A1 - Bruns, Stefan A1 - Jensen, Kirsten M. Ø. A1 - Stawski, Tomasz M. A1 - Wirth, Richard A1 - Benning, Liane G. A1 - Stipp, S. L. S. A1 - Dideriksen, Knud T1 - Topotactic Redox-Catalyzed Transformation of Iron Oxides N2 - Fe oxides frequently exist in systems containing both Fe(II) and Fe(III), where their reactivity is enhanced and where interfacial electron transfer from Fe(II) adsorbed to the solids causes the transformation of metastable Fe oxides. Here, we contribute to the understanding of such a transformation using green rust sulfate (GR) synthesized in the presence or absence of Si or Al as the starting material. X-ray diffraction (XRD) and pair distribution function (PDF) analyses showed that (i) rapid oxidation by Cr(VI) caused transformation to Fe oxyhydroxide with short-range ordering, with a pattern identical to that reported for the oxidation of isolated GR hydroxide sheets (i.e., a trilayer of Fe with both edge- and corner-sharing polyhedra) and (ii) goethite formed at the expense of the short-range-ordered Fe oxyhydroxide when residual Fe(II) was present, particularly when Si was absent. This is consistent with the Fe(II)-catalyzed transformation of the short-range-ordered Fe oxyhydroxide. High-resolution transmission electron microscopy (TEM) showed that the two oxidation products coexisted within individual particles and that particle shape and the crystallographic orientation of both products were inherited from the original GR crystals, i.e., they had formed through topotactic transformation. We interpret that the structural reorganization to goethite occurred either in response to distortions caused by polaron movement or as a result of electron transfer reactions occurring at internal surfaces. Once nucleated, goethite growth can be sustained by dissolution–reprecipitation. KW - Iron oxide KW - Electron microscopy KW - Pair distribution funvtion KW - Total scattering PY - 2025 DO - https://doi.org/10.1021/acsearthspacechem.5c00220 SN - 2472-3452 SP - 1 EP - 12 PB - American Chemical Society (ACS) AN - OPUS4-64924 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Blasenbauer, D. A1 - Huber, F. A1 - Lederer, J. A1 - Quina, M. A1 - Blanc-Biscarat, D. A1 - Bogush, A. A1 - Bontempi, E. A1 - Blondeau, J. A1 - Chimenos, J. A1 - Dahlbo, H. A1 - Fagerqvist, J. A1 - Giro-Paloma, J. A1 - Hjelmar, O. A1 - Hyks, J. A1 - Keaney, J. A1 - Lupsea-Toader, M. A1 - O’Caollai, C. A1 - Orupõld, K. A1 - Pajak, T. A1 - Simon, Franz-Georg A1 - Svecova, L. A1 - Syc, M. A1 - Uvang, R. A1 - Vaajasaari, K. A1 - van Caneghem, J. A1 - van Zomeren, A. A1 - Vasarevičius, S. A1 - Wégner, K. A1 - Fellner, J. T1 - Legal situation and current practice of waste incineration bottom ash utilisation in Europe N2 - Almost 500 municipal solid waste incineration plants in the EU, Norway and Switzerland generate about 17.6 Mt/a of incinerator bottom ash (IBA). IBA contains minerals and metals. Metals are mostly separated and sold to the scrap market and minerals are either disposed of in landfills or utilised in the construction sector. Since there is no uniform regulation for IBA utilisation at EU level, countries developed own rules with varying requirements for utilisation. As a result from a cooperation network between European experts an up-to-date overview of documents regulating IBA utilisation is presented. Furthermore, this work highlights the different requirements that have to be considered. Overall, 51 different parameters for the total content and 36 different parameters for the emission by leaching are defined. An analysis of the defined parameter reveals that leaching parameters are significantly more to be considered compared to total content parameters. In order to assess the leaching behaviour nine different leaching tests, including batch tests, up-flow percolation tests and one diffusion test (monolithic materials) are in place. A further discussion of leaching parameters showed that certain countries took over limit values initially defined for landfills for inert waste and adopted them for IBA utilisation. The overall utilisation rate of IBA in construction works is approximately 54 wt%. It is revealed that the rate of utilisation does not necessarily depend on how well regulated IBA utilisation is, but rather seems to be a result of political commitment for IBA recycling and economically interesting circumstances. KW - Bottom ash KW - Leaching tests KW - Utilisation PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-500161 DO - https://doi.org/10.1016/j.wasman.2019.11.031 SN - 0956-053X VL - 102 SP - 868 EP - 883 PB - Elsevier Ltd. CY - Amsterdam AN - OPUS4-50016 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -