TY - JOUR A1 - Westwood, S. A1 - Josephs, R. A1 - Choteau, T. A1 - Daireaux, A. A1 - Wielgosz, R. A1 - Davies, S. A1 - Moad, M. A1 - Chan, B. A1 - Munoz, A. A1 - Conneely, P. A1 - Ricci, M. A1 - Do Rego, E.C.P. A1 - Garrido, B.C. A1 - Violante, F.G.M. A1 - Windust, A. A1 - Dai, X. A1 - Huang, T. A1 - Zhang, W. A1 - Su, F. A1 - Quan, C. A1 - Wang, H. A1 - Lo, M. A1 - Wong, W. A1 - Gantois, F. A1 - Lalerle, B. A1 - Dorgerloh, Ute A1 - Koch, Matthias A1 - Klyk-Seitz, Urszula-Anna A1 - Pfeifer, Dietmar A1 - Philipp, Rosemarie A1 - Piechotta, Christian A1 - Recknagel, Sebastian A1 - Rothe, Robert A1 - Yamazaki, T. A1 - Zakaria, O. B. A1 - Castro, E. A1 - Balderas, M. A1 - González, N. A1 - Salazar, C. A1 - Regalado, L. A1 - Valle, E. A1 - Rodríguez, L. A1 - Laguna, L.Á.. A1 - Ramírez, P. A1 - Avila, M. A1 - Ibarra, J. A1 - Valle, L. A1 - Arce, M. A1 - Mitani, Y. A1 - Konopelko, L. A1 - Krylov, A. A1 - Lopushanskaya, E. A1 - Lin, T.T. A1 - Liu, Q. A1 - Kooi, L.T. A1 - Fernandes-Whaley, M. A1 - Prevoo-Franzsen, D. A1 - Nhlapo, N. A1 - Visser, R. A1 - Kim, B. A1 - Lee, H. A1 - Kankaew, P. A1 - Pookrod, P. A1 - Sudsiri, N. A1 - Shearman, K. A1 - Gören, A.C. A1 - Bilsel, G. A1 - Yilmaz, H. A1 - Bilsel, M. A1 - Cergel, M. A1 - Coskun, F.G. A1 - Uysal, E. A1 - Gündüz, S. A1 - Ün, I. A1 - Warren, J. A1 - Bearden, D.W. A1 - Bedner, M. A1 - Duewer, D.L. A1 - Lang, B.E. A1 - Lippa, K.A. A1 - Schantz, M.M. A1 - Sieber, J.R. T1 - Final report on key comparison CCQM-K55.c (L-(+)-Valine): Characterization of organic substances for chemical purity N2 - KEY COMPARISON Under the auspices of the Organic Analysis Working Group (OAWG) of the Comité Consultatif pour la Quantité de Matière (CCQM) a key comparison, CCQM K55.c, was coordinated by the Bureau International des Poids et Mesures (BIPM) in 2012. Twenty National Measurement Institutes or Designated Institutes and the BIPM participated. Participants were required to assign the mass fraction of valine present as the main component in the comparison sample for CCQM-K55.c. The comparison samples were prepared from analytical grade L-valine purchased from a commercial supplier and used as provided without further treatment or purification. Valine was selected to be representative of the performance of a laboratory's measurement capability for the purity assignment of organic compounds of low structural complexity [molecular weight range 100–300] and high polarity (pKOW > –2). The KCRV for the valine content of the material was 992.0 mg/g with a combined standard uncertainty of 0.3 mg/g. The key comparison reference value (KCRV) was assigned by combination of KCRVs assigned from participant results for each orthogonal impurity class. The relative expanded uncertainties reported by laboratories having results consistent with the KCRV ranged from 1 mg/g to 6 mg/g when using mass balance based approaches alone, 2 mg/g to 7 mg/g using quantitative 1H NMR (qNMR) based approaches and from 1 mg/g to 2.5 mg/g when a result obtained by a mass balance method was combined with a separate qNMR result. The material provided several analytical challenges. In addition to the need to identify and quantify various related amino acid impurities including leucine, isoleucine, alanine and a-amino butyrate, care was required to select appropriate conditions for performing Karl Fischer titration assay for water content to avoid bias due to in situ formation of water by self-condensation under the assay conditions. It also proved to be a challenging compound for purity assignment by qNMR techniques. There was overall excellent agreement between participants in the identification and the quantification of the total and individual related structure impurities, water content, residual solvent and total non-volatile content of the sample. Appropriate technical justifications were developed to rationalise observed discrepancies in the limited cases where methodology differences led to inconsistent results. The comparison demonstrated that to perform a qNMR purity assignment the selection of appropriate parameters and an understanding of their potential influence on the assigned value is critical for reliable implementation of the method, particularly when one or more of the peaks to be quantified consist of complex multiplet signals. PY - 2014 DO - https://doi.org/10.1088/0026-1394/51/1A/08010 SN - 0026-1394 SN - 1681-7575 VL - 51 SP - 08010, 1 EP - 44 PB - Inst. of Physics Publ. CY - Bristol AN - OPUS4-31072 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ricci, M. A1 - Shegunova, P. A1 - Conneely, P. A1 - Becker, Roland A1 - Torres, M. M. A1 - Osuna, M. A. A1 - On, T.P. A1 - Man, L.H. A1 - Baek, S.-Y. A1 - Kim, B. A1 - Hopley, C. A1 - Liscio, C. A1 - Warren, J. A1 - Le Diouron, V. A1 - Lardy-Fontan, S. A1 - Lalere, B. A1 - Mingwu, S. A1 - Kucklick, J. A1 - Vamathevan, V. A1 - Matsuyama, S. A1 - Numata, M. A1 - Brits, M. A1 - Quinn, L. A1 - Fernandes-Whaley, M. A1 - Gören, A.C. A1 - Binici, B. A1 - Konopelko, L. A1 - Krylov, A. A1 - Mikheeva, A. T1 - CCQM-K102: Polybrominated diphenyl ethers in sediment N2 - The key comparison CCQM-K102: Polybrominated diphenyl ethers in sediment was coordinated by the JRC, Directorate F - Health, Consumers & Reference Materials, Geel (Belgium) under the auspices of the Organic Analysis Working Group (OAWG) of the Comité Consultatif pour la Quantité de Matière (CCQM). Thirteen National Metrology institutes or Designated Institutes and the JRC participated. Participants were requested to report the mass fraction (on a dry mass basis) of BDE 47, 99 and 153 in the freshwater sediment study material. The sediment originated from a river in Belgium and contained PBDEs (and other pollutants) at levels commonly found in environmental samples. The comparison was designed to demonstrate participants' capability of analysing non-polar organic molecules in abiotic dried matrices (approximate range of molecular weights: 100 to 800 g/mol, polarity corresponding to pKow < −2, range of mass fraction: 1–1000 μg/kg). All participants (except one using ultrasonic extraction) applied Pressurised Liquid Extraction or Soxhlet, while the instrumental analysis was performed with GC-MS/MS, GC-MS or GC-HRMS. Isotope Dilution Mass Spectrometry approach was used for quantification (except in one case). The assigned Key Comparison Reference Values (KCRVs) were the medians of thirteen results for BDE 47 and eleven results for BDE 99 and 153, respectively. BDE 47 was assigned a KCRV of 15.60 μg/kg with a combined standard uncertainty of 0.41 μg/kg, BDE 99 was assigned a KCRV of 33.69 μg/kg with a combined standard uncertainty of 0.81 μg/kg and BDE 153 was assigned a KCRV of 6.28 μg/kg with a combined standard uncertainty of 0.28 μg/kg. The k-factor for the estimation of the expanded uncertainty of the KCRVs was chosen as k = 2. KW - Intercomparison KW - Traceability KW - Nation metrology institutes PY - 2017 DO - https://doi.org/10.1088/0026-1394/54/1A/08026 SN - 0026-1394 SN - 1681-7575 VL - 54 SP - 08026, 1 EP - 82 AN - OPUS4-41998 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Philipp, Rosemarie A1 - Schantz, M. A1 - Urquiza, M.P. A1 - Calderón, M. A. A. A1 - Torres, M.M. A1 - Carter, D. A1 - O'Connor, G. A1 - Sejeroe-Olsen, B. A1 - Ricci, M. A1 - Lalere, B. A1 - Peignaux, M. A1 - Kim, D.-H. A1 - Itoh, N. A1 - Wong, S.-K. A1 - Man, T.O. A1 - Caixeiro, J.M.R. T1 - CCQM-K50: Polycyclic aromatic hydrocarbons (PAHs) in soil/particulate matter PY - 2010 DO - https://doi.org/10.1088/0026-1394/47/1A/08006 SN - 0026-1394 SN - 1681-7575 VL - 47 SP - 08006-1 - 08006-47 PB - Inst. of Physics Publ. CY - Bristol AN - OPUS4-20821 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zeleny, R. A1 - Voorspoels, S. A1 - Ricci, M. A1 - Becker, Roland A1 - Jung, Christian A1 - Bremser, Wolfram A1 - Sittidech, M. A1 - Panyawathanakit, N. A1 - Wong, W. F. A1 - Choi, S.M. A1 - Lo, K.C. A1 - Yeung, W. Y. A1 - Kim, D.H. A1 - Han, J. A1 - Ryu, J. A1 - Mingwu, S. A1 - Chao, W. A1 - Schantz, M.M. A1 - Lippa, K.A. A1 - Matsuyama, S. T1 - Evaluation of the state-of-the-art measurement capabilities for selected PBDEs and decaBB in plastic by the international intercomparison CCQM-P114 N2 - An international intercomparison involving eight national metrology institutes (NMIs) was conducted to establish their current measurement capabilities for determining five selected congeners from the brominated flame retardant classes polybrominated diphenyl ethers and polybrominated biphenyls. A candidate reference material consisting of polypropylene fortified with technical mixtures of penta-, octa- and decabromo diphenyl ether and decabromo biphenyl, which was thoroughly assessed for material homogeneity and stability, was used as study material. The analytical procedures applied by the participants differed with regard to sample pre-treatment, extraction, clean-up, employed calibrants and type of calibration procedure as well as regarding analytical methods used for separation, identification and quantification of the flame retardant congeners (gas chromatography coupled to an electron capture detector (GC-ECD), gas chromatography-mass spectrometry in the electron ionisation mode (GC-EI-MS), gas chromatography-mass spectrometry in the electron capture negative ionisation mode (GC-ECNI-MS), and liquid chromatography-inductive coupled plasma-mass spectrometry (LC-ICP-MS)). The laboratory means agreed well with relative standard deviations of the mean of means of 1.9%, 4.8%, 5.5% and 5.4% for brominated diphenyl ether (BDE) 47, 183 and 209 and for the brominated biphenyl (BB) congener 209, respectively. For BDE 206, a relative standard deviation of 28.5% was obtained. For all five congeners, within-laboratory relative standard deviations of six measurements obtained under intermediate precision conditions were between 1% and 10%, and reported expanded measurements uncertainties typically ranged from 4% to 10% (8% to 14% for BDE 206). Furthermore, the results are in good agreement with those obtained in the characterization exercise for determining certified values for the flame retardant congeners in the same material. The results demonstrate the state-of-the-art measurement capabilities of NMIs for quantifying representative BDE congeners and BB 209 in a polymer. The outcome of this intercomparison (pilot study) in conjunction with possible improvements for employing exclusively calibrants with thoroughly assessed purity suggests that a key comparison aiming at underpinning calibration and measurement capability (CMC) claims of NMIs can be conducted. KW - Flame retardants KW - Polymer KW - Polybrominated diphenyl ethers (PBDEs) KW - Polybrominated biphenyls (PBBs) KW - International intercomparison PY - 2010 DO - https://doi.org/10.1007/s00216-009-3314-7 SN - 1618-2642 SN - 1618-2650 VL - 396 IS - 4 SP - 1501 EP - 1511 PB - Springer CY - Berlin AN - OPUS4-22905 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ganose, Alex M. A1 - Sahasrabuddhe, Hrushikesh A1 - Asta, Mark A1 - Beck, Kevin A1 - Biswas, Tathagata A1 - Bonkowski, Alexander A1 - Bustamante, Joana A1 - Chen, Xin A1 - Chiang, Yuan A1 - Chrzan, Daryl C. A1 - Clary, Jacob A1 - Cohen, Orion A. A1 - Ertural, Christina A1 - Gallant, Max C. A1 - George, Janine A1 - Gerits, Sophie A1 - Goodall, Rhys E. A. A1 - Guha, Rishabh D. A1 - Hautier, Geoffroy A1 - Horton, Matthew A1 - Inizan, T. J. A1 - Kaplan, Aaron D. A1 - Kingsbury, Ryan S. A1 - Kuner, Matthew C. A1 - Li, Bryant A1 - Linn, Xavier A1 - McDermott, Matthew J. A1 - Mohanakrishnan, Rohith Srinivaas A1 - Naik, Aakash A. A1 - Neaton, Jeffrey B. A1 - Parmar, Shehan M. A1 - Persson, Kristin A. A1 - Petretto, Guido A1 - Purcell, Thomas A. R. A1 - Ricci, Francesco A1 - Rich, Benjamin A1 - Riebesell, Janosh A1 - Rignanese, Gian-Marco A1 - Rosen, Andrew S. A1 - Scheffler, Matthias A1 - Schmidt, Jonathan A1 - Shen, Jimmy-Xuan A1 - Sobolev, Andrei A1 - Sundararaman, Ravishankar A1 - Tezak, Cooper A1 - Trinquet, Victor A1 - Varley, Joel B. A1 - Vigil-Fowler, Derek A1 - Wang, Duo A1 - Waroquiers, David A1 - Wen, Mingjian A1 - Yang, Han A1 - Zheng, Hui A1 - Zheng, Jiongzhi A1 - Zhu, Zhuoying A1 - Jain, Anubhav T1 - Atomate2: Modular workflows for materials science N2 - High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2's improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science. KW - Automation KW - Materials design KW - DFT workflows KW - Phonons KW - Thermal conductivity KW - Bonding analysis PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-635759 DO - https://doi.org/10.1039/d5dd00019j SN - 2635-098X SP - 1 EP - 30 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-63575 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Ganose, Alex M. A1 - Sahasrabuddhe, Hrushikesh A1 - Asta, Mark A1 - Beck, Kevin A1 - Biswas, Tathagata A1 - Bonkowski, Alexander A1 - Bustamante, Joana A1 - Chen, Xin A1 - Chiang, Yuan A1 - Chrzan, Daryl C. A1 - Clary, Jacob A1 - Cohen, Orion A. A1 - Ertural, Christina A1 - Gallant, Max C. A1 - George, Janine A1 - Gerits, Sophie A1 - Goodall, Rhys E. A. A1 - Guha, Rishabh D. A1 - Hautier, Geoffroy A1 - Horton, Matthew A1 - Inizan, T. J. A1 - Kaplan, Aaron D. A1 - Kingsbury, Ryan S. A1 - Kuner, Matthew C. A1 - Li, Bryant A1 - Linn, Xavier A1 - McDermott, Matthew J. A1 - Mohanakrishnan, Rohith Srinivaas A1 - Naik, Aakash A. A1 - Neaton, Jeffrey B. A1 - Parmar, Shehan M. A1 - Persson, Kristin A. A1 - Petretto, Guido A1 - Purcell, Thomas A. R. A1 - Ricci, Francesco A1 - Rich, Benjamin A1 - Riebesell, Janosh A1 - Rignanese, Gian-Marco A1 - Rosen, Andrew S. A1 - Scheffler, Matthias A1 - Schmidt, Jonathan A1 - Shen, Jimmy-Xuan A1 - Sobolev, Andrei A1 - Sundararaman, Ravishankar A1 - Tezak, Cooper A1 - Trinquet, Victor A1 - Varley, Joel B. A1 - Vigil-Fowler, Derek A1 - Wang, Duo A1 - Waroquiers, David A1 - Wen, Mingjian A1 - Yang, Han A1 - Zheng, Hui A1 - Zheng, Jiongzhi A1 - Zhu, Zhuoying A1 - Jain, Anubhav T1 - Correction: Atomate2: Modular workflows for materials science N2 - Correction for “Atomate2: modular workflows for materials science” by Alex M. Ganose et al., Digital Discovery, 2025, 4, 1944–1973, https://doi.org/10.1039/D5DD00019J. PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-640297 DO - https://doi.org/10.1039/d5dd90036k SN - 2635-098X SP - 1 EP - 2 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-64029 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - van de Kreeke, Johannes A1 - de la Calle, B. A1 - Held, A. A1 - Bercaru, O. A1 - Ricci, M. A1 - Shegunova, P. A1 - Taylor, P. T1 - IMEP-23: The eight EU-WFD priority PAHs in water in the presence of humic acid N2 - Recently, the International Measurement Evaluation Programme (IMEP) organized an interlaboratory comparison on total concentrations of eight polycyclic aromatic hydrocarbons (PAHs) in natural inland waters. It was carried out in support to the European Union Water Framework Directive (EU-WFD) that lists these eight as priority substances. As sample matrix, we used groundwater spiked with humic acid as a model for the colloidal substances that are present in natural inland waters. Humic substances can adsorb PAHs, but we found that some laboratories did not apply analytical procedures that sufficiently accounted for this. One of these laboratories was involved in establishing the reference values. We show how this impacted on the reliability of their measurements. Many participants accepted our invitation to report their measurement uncertainties. We assessed their results against our reference values and uncertainties, and provided z and zeta scores. Although the overall measurement capability appears satisfactory, there is room for improvement of analytical procedures as regards the use of measurement standards. KW - Dissolved organic matter (DOM) KW - Humic substance KW - Interlaboratory comparison (ILC) KW - Internal standard KW - International measurement evaluation programme (IMEP) KW - Polycyclic aromatic hydrocarbon (PAH) KW - Reference value KW - Uncertainty KW - Water KW - Water framework directive (WFD) PY - 2010 DO - https://doi.org/10.1016/j.trac.2010.04.009 SN - 0165-9936 SN - 0703-7147 VL - 29 IS - 8 SP - 928 EP - 937 PB - Elsevier CY - Amsterdam AN - OPUS4-21865 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Lecompagnon, Julien A1 - Ricci, M. A1 - Laureti, S. A1 - Ziegler, Mathias ED - Maldague, X. T1 - Practical study on the thermographic detectability of internal defects using temporally structured laser heating N2 - Modern laser systems have proven to be highly versatile heat sources for active thermographic testing. Compared to more traditional light sources, e.g. flash or halogen lamps, their output power can be easily modulated at high rates, allowing a wide variety of complex excitations to be realized. Although their total optical output power can be theoretically scaled to arbitrary values, the maximum output power is practically limited by many factors: the maximum power that the sample under test can absorb without altering the lighted surface itself, the trade-off between irradiance and inspected area, the cost of the laser system, etc. Furthermore, when working with spatial modulator systems, the output power must be limited to avoid damaging such devices. Nevertheless, to guarantee a sufficient amount of heating even for highly thermally conductive materials and/or deeply buried defects, the heating times can be extended, e.g., either by using step heating, long pulse thermography, or by lock-in thermography with a continuously modulated heating. However, for all these approaches, the ranging capabilities of the thermographic defect detection are reduced due to the limited frequency content of the excitation. To tackle this problem, i.e. to increase the excitation energy while preserving its frequency content, new approaches have been developed in the last two decades, among them the use of coded excitations in combination with pulse-compression, and the use of multiple lock-in analysis or a frequency modulated excitation signal. The challenges of such temporally structured heating techniques are manifold, for example, the DC component inherent in optical heating must be taken into account. In general, a wider frequency bandwidth or greater variability of the frequency components also means greater complexity for signal generation and data processing. In this paper, temporally structured excitation schemes with different degrees of complexity are compared on a high-power laser system. T2 - 17th International Conference on Quantitative InfraRed Thermography 2024 CY - Zagreb, Croatia DA - 01.07.2024 KW - Thermography KW - Laser KW - NDT KW - Coded excitation KW - Defect identification PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653790 DO - https://doi.org/10.21611/qirt-2024-077 SN - 2371-4085 SP - 1 EP - 9 PB - QIRT Council AN - OPUS4-65379 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -