TY - JOUR A1 - You, Yi A1 - Xue, Boyang A1 - Riedel, Jens T1 - Enhancement of LIBS plasma in air with organic solvent vapors N2 - Laser-induced breakdown spectroscopy (LIBS) offers versatile, field-deployable elemental analysis; however, compact, high-repetition-rate nanosecond laser systems typically face constraints in power consumption and size, often compromising emission intensity and thus analytical performance. We demonstrate a significant improvement in LIBS signals through the controlled introduction of common organic solvent vapors into a sheath gas, with a diode-pumped solid-state laser (1064 nm, 2–28 kHz repetition rate, 450–600-μJ pulse energy). Optical and acoustic diagnostics reveal up to ca. 40-fold enhancement of the N II emission line at 567 nm when ambient air serves as the analyte. Maximal enhancement occurs at intermediate repetition rates of ca. 15 kHz, particularly at pulse energies approaching the optical breakdown threshold; this observation suggests a viable strategy for operating LIBS at lower pulse energies and higher repetition rates. Enhancement effects scale jointly with both vapor pressure and ionization energy of the organic species, with acetone and toluene markedly outperforming methanol and isopropanol. These findings provide a rational foundation for significantly improving the analytical performance of portable LIBS instruments without exceeding platform-specific constraints. KW - LIBS PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653758 DO - https://doi.org/10.1016/j.sab.2025.107309 SN - 0584-8547 VL - 236 SP - 1 EP - 6 PB - Elsevier B.V. AN - OPUS4-65375 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Rodriguez, Santiago A1 - Kumanski, Sylvain A1 - Ayed, Zeineb A1 - Fournet, Aurélie A1 - Bouanchaud, Charlène A1 - Sagar, Amin A1 - Allemand, Frédéric A1 - Baulin, Vladimir A. A1 - Resch‐Genger, Ute A1 - Cortés, Juan A1 - Sibille, Nathalie A1 - Chirot, Fabien A1 - Wegner, Karl David A1 - Antoine, Rodolphe A1 - Le Guével, Xavier A1 - Bernadó, Pau T1 - Programming the Optoelectronic Properties of Atomically Precise Gold Nanoclusters Using the Conformational Landscape of Intrinsically Disordered Proteins N2 - The rational design of hybrid nanomaterials with precisely controlled properties remains a central challenge in materials science. While atomically precise gold nanoclusters (Au‐NCs) offer molecule‐like control over a metallic core, tuning their optoelectronic behavior via surface engineering is often empirically driven. Here, we establish a design principle by demonstrating that the conformational landscape of intrinsically disordered proteins (IDP) can be used as a programmable scaffold to rationally modulate the photophysical properties of a covalently bound Au‐NC. We synthesized a series of bioconjugates between Au 25 nanoclusters and bioengineered IDPs containing a variable number of cysteine anchoring points. A combination of mass spectrometry, small‐angle X‐ray scattering, and modeling on the conjugates indicates that increasing the number of covalent anchors systematically restricts the conformational ensemble, inducing a progressively more compact protein shell around nanoclusters. This structural rigidification at the interface directly translates into a 15‐fold enhancement of the Au‐NC near‐infrared photoluminescence and a six‐fold increase in its average lifetime. Our findings demonstrate that the conformational plasticity of IDPs and the capacity to engineer them can be harnessed as a molecular tuning knob, moving to a new regime of programmable soft‐matter control over the properties of quantum‐confined nanomaterials for tailored biotechnological applications. KW - Fluorescence KW - Custer KW - Nano KW - Advanced material KW - Characterization KW - Fluorescence quantum yield KW - Integrating sphere spectroscopy KW - Thiol ligands KW - Gold KW - Surface chemistry KW - SWIR KW - Mass spectrometry KW - Protein PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655086 DO - https://doi.org/10.1002/chem.202502991 SN - 0947-6539 SP - 1 EP - 9 PB - Wiley VHC-Verlag AN - OPUS4-65508 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Yu, Jialu A1 - Oelze, Marcus A1 - Schannor, Mathias A1 - Nordstad, Simon A1 - Vogl, Jochen T1 - New Potential Haematite and Magnetite Reference Materials for Iron Isotope Measurements by Solution Nebulisation MCICPMS and by In Situ nsLAMCICPMS N2 - Iron isotope ratios of haematite (Fe2O3) and magnetite (Fe3O4) provide insights into geochemical, environmental and planetary processes. In most studies, Fe isotope measurements are commonly performed using solution nebulisation multi-collector inductively coupled plasma-mass spectrometry (SN-MC-ICP-MS). Nanosecond laser ablation multi-collector inductively coupled plasma-mass spectrometry (ns-LA-MC-ICP-MS) requires minimal sample preparation, and provides spatially resolved variation of iron isotopes at micro-scale. However, homogeneous and matrix-matched haematite/magnetite reference materials are lacking for precise in situ isotopic measurement. The iron isotope ratios of two potential reference materials resembling natural haematite (HMIE-NP-B01) and natural magnetite (MAKP-NP-B01) were characterised. Size fractions between 5–63 μm of the powdered Fe oxides were milled to nanoparticles, freeze-dried, homogenised, and pressed into pellets. The materials were then evaluated using SN-MC-ICP-MS and LA-MC-ICP-MS. Sample powders of the two materials were measured by SN-MC-ICPMS after sample digestion and column separation and pressed pellets were analysed directly via ns-LA-MC-ICP-MS. In both cases iron isotope delta values are reported relative to the certified reference material IRMM-014, used as the bracketing standard (calibrator). The solution measurements yielded δ56Fe values of -0.25 ± 0.08‰ (N = 13, 2s) for HMIE-NP-B01, and -0.05 ± 0.09‰ (N = 12, 2s) for MAKP-NP-B01, considered as the preferred Fe isotope delta values. In situ isotopic analysis via ns-LA-MC-ICP-MS yielded δ56Fe values of -0.28 ± 0.28‰ (N = 19, 2s) for HMIE-NP-B01 and -0.12 ± 0.24‰ (N = 22, 2s) for MAKP-NP-B01, consistent with the solution Fe isotope data. The homogeneity of Fe isotopes of the pellets was evaluated by ns-LA-MC-ICP-MS analyses of three different positions to further confirm that both materials are isotopically homogeneous. Both materials can be considered as potential quality control and bracketing reference materials for Fe isotopic measurements by in situ ns-LA-MC-ICP-MS analysis. KW - Laser ablation KW - Fe isotope KW - Fe-oxides PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654755 DO - https://doi.org/10.1111/ggr.70037 SN - 1639-4488 SP - 1 EP - 12 PB - John Wiley & Sons Ltd. AN - OPUS4-65475 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Scholl, Juliane A1 - Lisec, Jan A1 - Bagheri, Abbas A1 - Meiers, Emelie A1 - Russo, Francesco Friedrich A1 - Haase, Hajo A1 - Koch, Matthias T1 - Unveiling aging mechanisms of electrolytes in commercial end-of-life lithium-ion batteries N2 - In this study, 77 end-of-life (EOL) commercial lithium-ion batteries (LIBs) of various formats were systematically analyzed to investigate electrolyte degradation and the influence of pristine electrolyte compositions on aging behavior. Comprehensive chemical characterization was conducted using targeted and non-targeted mass spectrometry (MS), employing LC-MS/MS, GC-MS, and high-resolution MS (HRMS). This integrated approach enabled the identification of confirmed pristine components and complex degradation products. The results show that rechargeable pouch and cylindrical cells often deviate from conventional model systems, containing mixed lithium salt anions, ionic liquids (ILs), and high concentrations of triflates, triflimides, and bis(fluorosulfonyl)imide (FSI). These function as solvents, salts, or safety-enhancing additives. Specific IL degradation products were identified, and hypotheses formulated on previously unreported pathways. Furthermore, a novel series of oligomerization products of propylene carbonate (PC) was detected. In contrast, non-rechargeable coin cells revealed widespread use of per- and polyfluoroalkyl substances (PFAS) in their original electrolytes. Based on ex situ analyses, hypothetical PFAS degradation mechanisms are proposed here for the first time. The absence of carbonate oligomers and lithium salt-derived products, alongside the presence of standard carbonates, indicates lithium counterion coordination as a key factor in Lewis acid-catalyzed degradation. This study offers valuable insights into real-world battery aging. KW - Transformation products KW - Lithium-ion batteries KW - Fluorinated Compounds KW - Gas chromatography/ QTOF-MS KW - HILIC-LC-MS/MS KW - PFAS KW - Electrochemistry PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-644991 DO - https://doi.org/10.1016/j.jpowsour.2025.238613 SN - 0378-7753 VL - 661 SP - 1 EP - 10 PB - Elsevier B.V. AN - OPUS4-64499 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Prakash, Swayam A1 - Bell, Jérémy A1 - Rurack, Knut T1 - Rapid Onsite Detection of Fecal Contamination in Water Using a Portable Fluorometric Assay N2 - Fecal pollution in water poses significant health risks, especially when contaminated sources are used for drinking and food production. Traditional water quality testing methods are expensive, slow, and require skilled personnel, limiting their accessibility. This work addresses these issues by developing a portable fluorometric assay for the detection of the fecal indicator pigment urobilin (UB). The assay uses silane-functionalized glass fiber strips impregnated with zinc chloride, providing a ‘drop-&-detect’ approach with enhanced fluorescence response mediated by the unique complexation properties of ZnCl2 and UB. This approach allows for the detection of UB at sub-nanomolar concentrations in less than 1 min using a 3D-printed setup with miniaturized optical components powered by a smartphone with its camera as a detector. The results validated with a benchtop fluorometer show the effectiveness of this method. The successful application of this userfriendly, rapid, and sensitive assay to real water samples from three rivers and the influx and efflux of a wastewater treatment plant advances field-based water quality monitoring, meets the WHO’s ASSURED criteria, and supports progress toward the global clean water and sanitation goals. KW - Fecal pigment KW - Fluorescence KW - Signal amplification KW - Surface chemistry KW - Water quality testing PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655543 DO - https://doi.org/10.1021/acssensors.5c03922 SN - 2379-3694 VL - 11 SP - 1 EP - 9 PB - American Chemical Society CY - Washington, D.C. AN - OPUS4-65554 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Gerrits, Ruben A1 - Stepec, Biwen An A1 - Bäßler, Ralph A1 - Becker, Roland A1 - Dimper, Matthias A1 - Feldmann, Ines A1 - Goff, Kira L. A1 - Günster, Jens A1 - Hofmann, Andrea A1 - Hesse, René A1 - Kirstein, Sarah A1 - Klein, Ulrich A1 - Mauch, Tatjana A1 - Neumann-Schaal, Meina A1 - Özcan Sandikcioglu, Özlem A1 - Taylor, Nicole M. A1 - Schumacher, Julia A1 - Shen, Yin A1 - Strehlau, Heike A1 - Weise, Matthias A1 - Wolf, Jacqueline A1 - Yurkov, Andrey A1 - Gieg, Lisa M. A1 - Gorbushina, Anna T1 - A 30-year-old diesel tank: Fungal-dominated biofilms cause local corrosion of galvanised steel N2 - The increased use of biodiesel is expected to lead to more microbial corrosion, fouling and fuel degradation issues. In this context, we have analysed the metal, fuel and microbiology of a fouled diesel tank which had been in service for over 30 years. The fuel itself, a B7 biodiesel blend, was not degraded, and—although no free water phase was visible—contained a water content of ~60 ppm. The microbial community was dominated by the fungus Amorphotheca resinae, which formed thick, patchy biofilms on the tank bottom and walls. The tank sheets, composed of galvanised carbon steel, were locally corroded underneath the biofilms, up to a depth of a third of the sheet thickness. On the biofilm-free surfaces, Zn coatings could still be observed. Taken together, A. resinae was shown to thrive in these water-poor conditions, likely enhancing corrosion through the removal of the protective Zn coatings. KW - Fungal biofilms KW - Biodiesel degradation mechanisms PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655014 DO - https://doi.org/10.1038/s41529-025-00731-2 SN - 2397-2106 VL - 10 IS - 1 SP - 1 EP - 14 PB - Springer Science and Business Media LLC AN - OPUS4-65501 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Cairns, Warren R. L. A1 - Braysher, Emma C. A1 - Butler, Owen T. A1 - Cavoura, Olga A1 - Davidson, Christine M. A1 - Todoli Torro, Jose Luis A1 - von der Au, Marcus T1 - Atomic spectrometry update: review of advances in environmental analysis N2 - This review covers advances in the analysis of air, water, plants, soils and geological materials by a range of atomic spectrometric techniques including atomic emission, absorption, fluorescence and mass spectrometry. KW - Environmental analysis KW - Review KW - Trend Article PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653977 DO - https://doi.org/10.1039/D5JA90058A SN - 0267-9477 VL - 41 IS - 1 SP - 16 EP - 70 PB - Royal Society of Chemistry (RSC) AN - OPUS4-65397 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Onyenso, Gabriel A1 - AI-Zawity, Jiwar A1 - Farahbakhsh, Nastaran A1 - Schardt, Annika A1 - Yadigarli, Aydan A1 - Vakamulla Raghu, Swathi Naidu A1 - Engelhard, Carsten A1 - Müller, Mareike A1 - Schönherr, Holger A1 - Killian, Manuela S. T1 - Novel Ag-modified zirconia nanomaterials with antibacterial activity N2 - The outcome of an implant procedure largely depends on the implant's surface properties. Biomaterials are now designed to have surfaces with multifunctionality, such as favorable tissue integration and the ability to combat bacterial adhesion and colonization. Herein, we report on a simple approach to improve the antibacterial properties of zirconia nanotubes (ZrNTs) coatings by decorating with silver nanoparticles (AgNP), achieved through electrochemical anodization of a zirconium–silver alloy (Zr–Ag). The AgNPs were shown to partially consist of Ag2O, potentially enhancing the availability of Ag+ ions for antibacterial activity. The modified ZrNTs were characterized using SEM, EDS, ToF-SIMS, and XPS to determine their structural morphology and chemical composition, and were further subjected to antibacterial testing. The silver and zirconium ion release behavior was monitored via ICP-MS. ZrNTs decorated with AgNP exhibit strong antimicrobial activity (>99% bacterial killing) against both S. aureus and E. coli. Antimicrobial tests indicate that the antibacterial activity against the Gram-positive pathogen S. aureus was improved by a factor of 100 compared to unmodified ZrNTs, while unmodified ZrNTs already showed a comparable reduction of viable Gram-negative E. coli. This strategy illustrates a straightforward and effective modification that optimizes the interface between the host environment and the biomaterial surface to meet the very important criteria of biocompatibility and active antibacterial response. KW - Mass Spectrometry KW - Nanoparticles KW - Advanced Materials KW - ICP-MS KW - Antimicrobial material KW - ToF-SIMS PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-653990 DO - https://doi.org/10.1039/d5ra07099f SN - 2046-2069 VL - 16 IS - 3 SP - 2286 EP - 2297 PB - Royal Society of Chemistry (RSC) AN - OPUS4-65399 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Scholl, Juliane A1 - Scharpmann, Philippa A1 - Bagheri, Abbas A1 - Lisec, Jan A1 - Meiers, Emelie A1 - Jaeger, Carsten A1 - Leonhardt, Robert A1 - Haase, Hajo A1 - Koch, Matthias T1 - Beyond the lab: Real-world composition of commercial Li-ion battery electrolytes N2 - This study presents a systematic, characterization of electrolytes from commercial lithium-ion batteries (LIB), encompassing 90 batteries from leading global manufacturers across diverse formats and application sectors. An integrated, complementary mass spectrometric workflow combining LC–MS/MS, GC–MS, and high-resolution MS was employed. To ensure robust structural annotation, molecular identifications were assigned confidence levels following Schymanski et al. (2014). Across all formats, PF6− was confirmed as the dominant Li+ counterion, frequently coexisting with BF4−, PO2F2−, and bis(fluorosulfonyl)imide (FSI−), forming binary and ternary salt systems optimized for both conductivity and safety. Solvent systems revealed the widespread use of propylene carbonate (PC) combined with diverse carbonate mixtures, demonstrating trends in performance optimization specific to cell format. A variety of additives were identified, reflecting a clear shift towards multifunctional, synergistic additive packages and the gradual replacement of fluorinated species with environmentally safer alternatives. Cycling studies demonstrated that electrolyte degradation mechanisms are strongly influenced by electrode composition and additive chemistry, with oxidative degradation pathways dominating. Together, these findings provide rare empirical insight into the evolving formulation strategies of electrolytes in commercial LIB, still employing classic carbonates and LiPF6, but highlighting a trend toward safer, more robust, and sustainable electrolyte architectures by using synergistic multifunctional systems. KW - Mass Spectrometry KW - Lithium-ion batteries KW - Electrolyte degradation PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-656254 DO - https://doi.org/10.1016/j.jpowsour.2026.239739 SN - 0378-7753 VL - 673 SP - 1 EP - 13 PB - Elsevier B.V. AN - OPUS4-65625 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Gugin, Nikita A1 - Schwab, Alexander A1 - Carraro, Francesco A1 - Tavernaro, Isabella A1 - Falkenhagen, Jana A1 - Villajos, Jose A1 - Falcaro, Paolo A1 - Emmerling, Franziska T1 - ZIF-8-based biocomposites via reactive extrusion: towards industrial-scale manufacturing N2 - Mechanochemistry, a sustainable synthetic method that minimizes solvent use, has shown great promise in producing metal–organic framework (MOF)-based biocomposites through ball milling. While ball milling offers fast reaction times, biocompatible conditions, and access to previously unattainable biocomposites, it is a batch-type process typically limited to gram-scale production, which is insufficient to meet commercial capacity. We introduce a scalable approach for the continuous solid-state production of MOF-based biocomposites. Our study commences with model batch reactions to examine the encapsulation of various biomolecules into Zeolitic Imidazolate Framework-8 (ZIF-8) via hand mixing, establishing a foundation for upscaling. Subsequently, the process is scaled up using reactive extrusion, enabling continuous and reproducible kilogram-scale production of bovine serum albumin (BSA)@ZIF-8 with tunable protein loading. Furthermore, we achieve the one-step formation of shaped ZIF-8 extrudates encapsulating clinical therapeutic hyaluronic acid (HA). Upon release of HA from the composite, the molecular weight of HA is preserved, highlighting the industrial potential of reactive extrusion for the cost-effective and reliable manufacturing of biocomposites for drug-delivery applications. KW - Mechanochemistry KW - Extrusion KW - Biocompoites KW - MOFs PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654777 DO - https://doi.org/10.1039/D5TA08276E SN - 2050-7496 SP - 1 EP - 14 PB - Royal Society of Chemistry AN - OPUS4-65477 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Tuma, Dirk A1 - Mady, A. H. A1 - Baynosa, M. L. A1 - Saad, M. A1 - Dhakal, G. A1 - Kim, W. K. A1 - Shim, Jae-Jin T1 - Morphology-engineered hollow NiTiO₃/C–Ag/Ag₃PO₄ S-scheme heterojunction photocatalyst: mechanistic insights into sunlight-driven tetracycline degradation N2 - Tetracycline (TCH), a widely used antibiotic, persists in aquatic and terrestrial environments, posing ecological risks and accelerating antibiotic resistance. To address this, we report a hollow-structured NiTiO₃/C–Ag/Ag₃PO₄ (NT/C–AAP) photocatalyst—the first hollow-type nickel titanate—synthesized via a self-template solvothermal route followed by photodeposition. The catalyst integrates key design strategies—hollow architecture, oxygen vacancies, carbon coating, and an S-scheme heterojunction—to optimize photocatalytic performance. The hollow structure enhances light harvesting via internal scattering, oxygen vacancies facilitate O2 adsorption and superoxide (O₂•⁻) generation, and the S-scheme heterojunction effectively suppresses electron–hole recombination while preserving strong redox potential. NT/C–AAP achieved 96% TCH degradation within 1 h and 82% mineralization in 3 h under solar light, far exceeding core–shell (18%) and aggregated (47%) NiTiO₃-based catalysts. Complete removal was realized within 40 min under 400 W visible light. The catalyst maintained 96% activity after five cycles, confirming excellent durability. Compared with previously reported NiTiO₃ photocatalysts, NT/C–AAP delivered a 50–400% performance enhancement arising from its engineered hollow structure and improved electronic properties. Mechanistic studies identified O₂•⁻ and •OH radicals as dominant species, validating the role of morphology and interface engineering in directing charge separation and redox activity. Additionally, a catalyst performance index was proposed to facilitate comparison across diverse conditions. Overall, this work introduces a novel, durable photocatalyst that links structural design to functional performance and demonstrates strong potential for practical environmental remediation. KW - Heterojunction photocatalyst KW - Photodegradation KW - Tetracycline PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-655946 DO - https://doi.org/10.1007/s42114-025-01600-x SN - 2522-0128 VL - 9 IS - 2 SP - 1 EP - 19 PB - Springer Nature CY - London AN - OPUS4-65594 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Simon, Fabian A1 - von der Au, Marcus A1 - Gehrenkemper, Lennart A1 - Meermann, Björn T1 - An optimized method for PFAS analysis using HR–CS–GFMAS via GaF detection N2 - The analysis of per- and polyfluoroalkyl substances (PFAS) via sum parameters like extractable organic fluorine (EOF) in combination with high resolution-continuum source-graphite furnace molecular absorption spectrometry (HR–CS–GFMAS) is highly promising regarding fluorine sensitivity and selectivity. However, the HR–CS–GFMAS method includes several drying and heating steps which can lead to losses of volatile PFAS before the molecular formation step using e.g., GaF formation. Hence, the method leads to a strong discrimination of PFAS within the EOF depending on their physical/chemical properties and is therefore associated with reduced accuracy. To reduce this discrepancy and to indicate realistic PFAS pollution values, an optimization of the HR–CS–GFMAS method for PFAS analysis is needed. Hence, we determined fluorine response factors of several PFAS with different physical/chemical properties upon application of systematic optimization steps. We could therefore improve the method's sensitivity for PFAS analysis using a modifier drying pre-treatment step followed by a sequential injection of sample solutions. The highest improvement in sensitivity of volatile PFAS was shown upon addition of a Mg modifier during drying pre-treatment. Thereby, during optimization the relative standard deviation of fluorine response factors could be reduced from 55 % (initial method) to 27 % (optimized method) leading to a more accurate determination of organofluorine sum parameters. The method provides an instrumental LOD and LOQ of β(F) 1.71 μg/L and 5.13 μg/L, respectively. Further validation aimed to investigate several matrix effects with respect to water matrices. Here, substance-specific behavior was observed. For example, perfluorooctanoic acid (PFOA) which was used as calibrator, showed signal suppressions upon high chloride concentrations (>50 mg/L). Hence, a thorough separation of Cl from analytes during sample preparation is needed for accurate sum parameter analysis. KW - PFAS KW - GF-AAS KW - Method optimization PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-610522 DO - https://doi.org/10.1016/j.talanta.2024.126811 VL - 281 SP - 1 EP - 11 PB - Elsevier B.V. AN - OPUS4-61052 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zöllner, Moritz T. A1 - Dariz, Petra A1 - Riedel, Jens A1 - Schmid, Thomas T1 - Dolomite and Mg Calcite as Mineral Thermometers in Mortar Binders. A High Resolution Raman Spectroscopic Study N2 - This paper suggests the use of high‐resolution Raman scattering bands of MgCa carbonates as posteriori thermometer minerals in archaeometric studies. Therefore, the thermal behavior of two dolomite samples and the hydration and carbonation reaction in air of the decomposition products were investigated by Raman microspectroscopy. The increase in the calcination temperature resulted in the formation of – Raman silent MgO and – inert Mg calcite at 700°C–750°C. In contrast, the decarbonation, hydration, and recarbonation of sample material exposed to 750°C–900°C in a muffle furnace led to the appearance of Mg‐free calcite. High spectral resolution Raman spectroscopy enabled a spectral distinction between these two groups due to differences in the band parameters (peak position, bandwidth) of the vibrational (v1, v4, L) modes of calcite. In combination with Raman microspectroscopic mapping, this spectral information represents a new approach for the estimation of burning temperatures of medieval high‐fired gypsum mortars via natural dolomite impurities. Thus, the results of this work highlight the importance and potential of Raman microspectroscopy as a thermometric tool for elucidating the thermal history of anthropogenic fired materials, with potential applications for archaeometry and art technology, as well as for quality controls in the frame of the production of mineral mortar binders and ceramics or bricks, respectively. KW - Mineral thermometry KW - Raman spectroscopy KW - Dolomite KW - High-fired gypsum mortar PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-630270 DO - https://doi.org/10.1002/jrs.6810 SN - 1097-4555 SP - 1 EP - 13 PB - Wiley AN - OPUS4-63027 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - McGonigle, Rebecca A1 - Glasgow, Jodie A1 - Houston, Catriona A1 - Cameron, Iain A1 - Homann, Christian A1 - Black, Dominic J. A1 - Pal, Robert A1 - MacKenzie, Lewis E. ED - MacKenzie, Lewis E. T1 - Autoclave reactor synthesis of upconversion nanoparticles, unreported variables, and safety considerations N2 - Autoclave reactors are widely used across chemical and biological sciences, including for the synthesis of upconversion nanoparticles (UCNPs) and other nanomaterials. Yet, the details of how autoclave reactors are used in such synthesis are rarely reported in the literature, leaving several key synthesis variables widely unreported and thereby hampering experimental reproducibility. In this perspective, we discuss the safety considerations of autoclave reactors and note that autoclaves should only be used if they are (a) purchased from reputable suppliers/manufacturers and (b) have been certified compliant with relevant safety standards. Ultimately, using unsuitable autoclave equipment can pose a severe physical hazard and may breach legal safety requirements. In addition, we highlight several parameters in autoclave synthesis that should be reported as standard to maximise the reproducibility of autoclave synthesis experiments across materials and chemistry research. We encourage users of autoclave synthesis vessels to: (1) adopt high-safety autoclaves and (2) report the many experimental variables involved to enhance experimental reproducibility. KW - Reference material KW - Nano KW - Particle KW - Shell KW - Fluorescence KW - Lifetime KW - Decay kinetics KW - Synthesis KW - Quality assurance KW - Method KW - Energy transfer KW - Upconversion KW - Autoclave synthesis KW - Data comparability PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-625672 DO - https://doi.org/10.1038/s42004-025-01415-3 VL - 8 IS - 1 SP - 1 EP - 7 PB - Springer Science and Business Media LLC AN - OPUS4-62567 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Duarte Bernardino, Carolina A1 - Lee, Mihyun A1 - Ren, Qun A1 - Ruehle, Bastian T1 - Facile Spray-Coating of Antimicrobial Silica Nanoparticles for High-Touch Surface Protection N2 - The rising threat from infectious pathogens poses an ever-growing challenge. Metal-based nanomaterials have gained a great deal of attention as active components in antimicrobial coatings. Here, we report on the development of readily deployable, sprayable antimicrobial surface coatings for high-touch stainless steel surfaces that are ubiquitous in many healthcare facilities to combat the spread of pathogens. We synthesized mesoporous silica nanoparticles (MSNs) with different surface functional groups, namely, amine (MSN-NH2), carboxy (MSN-COOH), and thiol groups (MSN-SH). These were chosen specifically due to their high affinity to copper and silver ions, which were used as antimicrobial payloads and could be incorporated into the mesoporous structure through favorable host−guest interactions, allowing us to find the most favorable combinations to achieve antimicrobial efficacy against various microbes on dry or semidry high-touch surfaces. The antimicrobial MSNs were firmly immobilized on stainless steel through a simple two-step spray-coating process. First, the stainless steel surfaces are primed with sprayable polyelectrolyte solutions acting as adhesion layers, and then, the loaded nanoparticle dispersions are spray-coated on top. The employed polyelectrolytes were selected and functionalized specifically to adhere well to stainless steel substrates while at the same time being complementary to the MSN surface groups to enhance the adhesion, wettability, homogeneity, and stability of the coatings. The antimicrobial properties of the nanoparticle suspension and the coatings were tested against three commonly found pathogenic bacteria, Staphylococcus aureus, Pseudomonas aeruginosa, and Escherichia coli, as well as a fungal pathogen, Candida albicans. Especially MSN-SH loaded with silver ions showed excellent antimicrobial efficacy against all tested pathogens under application-relevant, (semi)dry conditions. The findings obtained here facilitate our understanding of the correlation between the surface properties, payloads, and antimicrobial activity and show a new pathway toward simple and easily deployable solutions to combat the spread of pathogens with the help of sprayable antimicrobial surface coatings. KW - Mesoporous silica nanoparticles KW - Thin films KW - Antimicrobial coatings KW - Spray-coating KW - Infectious diseases KW - Pathogen transmission KW - High-touch surfaces PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-626269 DO - https://doi.org/10.1021/acsami.4c18916 SN - 1944-8252 SP - 1 EP - 13 PB - ACS Publications CY - Washington, DC AN - OPUS4-62626 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ruehle, Bastian T1 - Natural language processing for automated workflow and knowledge graph generation in self-driving labs N2 - Natural language processing with the help of large language models such as ChatGPT has become ubiquitous in many software applications and allows users to interact even with complex hardware or software in an intuitive way. The recent concepts of Self-Driving Labs and Material Acceleration Platforms stand to benefit greatly from making them more accessible to a broader scientific community through enhanced user-friendliness or even completely automated ways of generating experimental workflows that can be run on the complex hardware of the platform from user input or previously published procedures. Here, two new datasets with over 1.5 million experimental procedures and their (semi)automatic annotations as action graphs, i.e., structured output, were created and used for training two different transformer-based large language models. These models strike a balance between performance, generality, and fitness for purpose and can be hosted and run on standard consumer-grade hardware. Furthermore, the generation of node graphs from these action graphs as a user-friendly and intuitive way of visualizing and modifying synthesis workflows that can be run on the hardware of a Self-Driving Lab or Material Acceleration Platform is explored. Lastly, it is discussed how knowledge graphs – following an ontology imposed by the underlying node setup and software architecture – can be generated from the node graphs. All resources, including the datasets, the fully trained large language models, the node editor, and scripts for querying and visualizing the knowledge graphs are made publicly available. KW - Natural Language Processing KW - Large Language Models KW - Self-Driving Labs KW - Materials Acceleration Platforms KW - Workflows KW - Nanomaterials KW - Advanced Materials PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-631947 UR - https://github.com/BAMresearch/MAPz_at_BAM/tree/main/Minerva-Workflow-Generator DO - https://doi.org/10.1039/d5dd00063g SN - 2635-098X SP - 1 EP - 10 PB - Royal Society of Chemistry (RSC) AN - OPUS4-63194 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kamdem Tamo, Arnaud A1 - Doench, Ingo A1 - Deffo, Gullit A1 - Jiokeng, Sherman Lesly Zambou A1 - Doungmo, Giscard A1 - Fotsop, Cyrille Ghislain A1 - Temgoua, Ranil Clement Tonleu A1 - Montembault, Alexandra A1 - Serghe, Anatoli A1 - Njanja, Evangeline A1 - Tonle, Ignas Kenfack A1 - Osorio-Madrazo, Anayancy T1 - Lignocellulosic biomass and its main structural polymers as sustainable materials for (bio)sensing applications N2 - (Bio)sensors are integral to various aspects of daily life, contributing to safety, monitoring, and awareness. In modern sensor devices, polymers play an important role, with increasing interest in bio-based materials. Biopolymers, unlike their synthetic counterparts, are abundant in nature and exhibit interesting functional properties that make them highly suitable as biomaterials for sensor technologies. Enhancing sensor performance to achieve a rapid response to stimuli is a key objective in sensor development. Lignocellulosic biomass (LCB) from plants holds promise in meeting such requirements due to its high surface area, tunable surface characteristics (including diverse pore sizes and morphologies), flexibility, printability, low density, and favorable physicochemical and thermal properties. Growing research in recent decades has focused on lignocellulosic composite materials due to their functional and environmentally friendly attributes. This review focuses on the valorization of lignocellulosic biomass and its three main biopolymer constituents (cellulose, hemicellulose, and lignin) for the development of electrochemical (bio)sensors. It also explores the macromolecular structure, sources, and inherent properties of LCB, with emphasis on the three main biopolymers and their applications in sensor technologies. Recent advances in the use of LCB and its structural biopolymers as materials for (bio)sensing applications are described and reviewed. The challenges associated with using these biomaterials in electroanalytical applications are also discussed, along with the exploration of their future potential for developing high-performance sensing technologies. KW - Chemical safety KW - Material safety KW - Quality ensurance PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-637230 DO - https://doi.org/10.1039/d5ta02900g SN - 2050-7496 SP - 1 EP - 69 PB - The Royal Society of Chemistry AN - OPUS4-63723 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bruno, Francesco A1 - Fiorucci, Letizia A1 - Vignoli, Alessia A1 - Meyer, Klas A1 - Maiwald, Michael A1 - Ravera, Enrico T1 - pyIHM: Indirect Hard Modeling, in Python N2 - NMR is a powerful analytical technique that combines an exquisite qualitative power, related to the unicity of the spectra of each molecule in a mixture, with an intrinsic quantitativeness, related to the fact that the integral of each peak only depends on the number of nuclei (i.e., the amount of substance times the number of equivalent nuclei in the signal), regardless of the molecule. Signal integration is the most common approach in quantitative NMR but has several drawbacks (vide infra). An alternative is to use hard modeling of the peaks. In this paper, we present pyIHM, a Python package for the quantification of the components of NMR spectra through indirect hard modeling, and we discuss some numerical details of the implementation that make this approach robust and reliable. KW - Algorithms KW - Chemical Structure KW - Deconvolution KW - Mixtures KW - NMR spectroscopy PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-626793 DO - https://doi.org/10.1021/acs.analchem.4c06484 SN - 1520-6882 VL - 97 IS - 8 SP - 4598 EP - 4605 PB - ACS Publications CY - Washington D.C. AN - OPUS4-62679 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Dorgerloh, Ute A1 - Becker, Roland A1 - Freeling, Finnian A1 - Scheurer, Marco A1 - Gökçe, Emine A1 - Strack, Katrin A1 - Sommerfeld, Thomas A1 - Sauer, Andreas A1 - Schneider, Jonas A1 - Härtel, Christoph A1 - Valkov, Vassil A1 - Moser, Lukas A1 - Geiß, Sabine A1 - Junginger, Sabine A1 - Schlittenbauer, Linda A1 - Suess, Elke A1 - Ruth, Katinka T1 - Standardising the quantification of trifluoroacetic acid in water: Interlaboratory validation trial using liquid chromatography-mass spectrometric detection (LC–MS/MS) N2 - The concentration of trifluoroacetic acid in surface and groundwaters and drinking water is subject of increasing concern. Since there is no standardised procedure available, German standardisation body DIN has initiated the first draft standard using liquid chromatography with tandem mass spectrometry (LC–MS/MS) after direct injection for the concentration range between ≥ 0.1 and 3 µg/L. Herein, the interlaboratory comparison as final validation step involving 12 expert laboratories from Germany and Switzerland is described. Two groundwaters, two surface waters, a drinking water, a rainwater, and two fortified groundwater samples displayed relative repeatability standard deviations between 3 and 7% and relative reproducibility standard deviation between 6 and 20% and were included in the draft standard DIN 38407-53. KW - TFA Trifluoroacetic acid KW - LC/MS-MS KW - Validation trial PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-632376 DO - https://doi.org/10.1007/s00769-025-01640-2 SN - 0949-1775 SP - 1 EP - 4 PB - Springer CY - Berlin AN - OPUS4-63237 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Michalska, Karina A1 - Heiermann, Monika A1 - Lühr, Carsten A1 - Meermann, Björn A1 - Pecenka, Ralf A1 - Schulz, Andreas A1 - Langhammer, Nicole A1 - Theuerl, Susanne A1 - Prochnow, Annette T1 - Potentials of typical plant species from rewetted fenlands for the supply of strategic elements N2 - Rewetting of peatlands requires the development of new biomass utilization pathways. The supply of strategic elements with key importance for the development of priority technologies, such as germanium (Ge), silicon (Si) and rare earth elements, from fenland plants is one option. To provide a first estimation of the potential, concentrations of strategic elements were determined in nine biomass samples covering typical fenland vegetation in northeast Germany. Subsequently, a simplified estimation of potential revenue from strategic element recovery was made. The analysed plant species can be classified as high or intermediate Si plant accumulators with highest contents of more than 16.0 g Si kg−1 dry mass (DM) in sedges and common reeds. Ge concentrations were lower with reed canary grass containing the highest amounts of 465.3 µg Ge kg−1 DM. Simultaneous acquisition of Ge and Si could provide higher total element yields and revenues of up to 500 $ ha−1. In contrast, the potentials for supplying rare earth elements appeared to be very low, with common reed containing the highest sum of rare earth elements of 437.4 µg kg−1 DM. Biomass from rewetted fenlands is capable of accumulating strategic elements. More knowledge is required to understand the factors affecting their accumulation. KW - Recycling KW - Fenlands KW - Strategic elements PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-635631 DO - https://doi.org/10.1038/s41598-025-05180-0 SN - 2045-2322 VL - 15 IS - 1 SP - 1 EP - 14 PB - Springer Science and Business Media LLC AN - OPUS4-63563 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -