TY - JOUR A1 - Steinbeck, Christoph A1 - Jung, Nicole A1 - Bach, Felix A1 - Neumann, Steffen A1 - Herres-Pawlis, Sonja A1 - Liermann, Johannes A1 - Koepler, Oliver A1 - Bannwarth, Christoph A1 - Bender, Theo A1 - Bocklitz, Thomas A1 - Boehm, Franziska A1 - Bonatto Minella, Christian A1 - Biedermann, Frank A1 - Brack, Werner A1 - Cunha, Ricardo A1 - Czodrowski, Paul A1 - Eberl, Franziska A1 - Engel, Thomas A1 - Engstfeld, Albert A1 - Fischer, Tillmann G. A1 - Friedrich, Pascal A1 - Glorious, Frank A1 - Golub, Benjamin A1 - Grathwol, Christoph A1 - Haag, Rainer A1 - Hunold, Johannes A1 - Jacob, Christoph A1 - Johannsen, Jochen A1 - Jollife, John A1 - Kast, Stefan A1 - Kettner, Carsten A1 - Kuhn, Stefan A1 - Lanza, Giacomo A1 - Lisec, Jan A1 - Manolikakes, Georg A1 - Mata, Ricardo A1 - Meiler, Jens A1 - Müller, Matthias A1 - Müller-Pfefferkorn, Ralph A1 - Ortmeyer, Jochen A1 - Patterson, Wendy A1 - Pleiss, Jürgen A1 - Riedel, Annalisa A1 - Riedel, Jens A1 - Schatzschneider, Ulrich A1 - Schuster, Leonie A1 - Seeberger, Peter A1 - Seibert, Johann-Nikolaus A1 - Stadler, Peter A1 - Zeitler, Kirsten T1 - Proposal NFDI4Chem 2025-2030 In the National Research Data Infrastructure (NFDI) — Our Vision: All Chemists Publish FAIR Data N2 - The first funding period of NFDI4Chem established a robust foundation for research data management (RDM) in chemistry by promoting FAIR data principles and creating a cohesive infrastructure to capture well-annotated data early in the lab through electronic lab notebooks (ELNs) and making this data available in public repositories. Key achievements include standardised data formats and metadata, a federated repository environment, and improved data visibility and accessibility. Training programs and outreach have significantly increased awareness and adoption of best RDM practices. In the second funding period, the consortium aims to advance these achievements by consolidating this infrastructure, developing a model for its sustainable maintenance and operation, and fostering cultural change for its widespread adoption. Goals include ensuring seamless data workflows from laboratories to open repositories, enhancing interoperability, and supporting innovative research through AI-ready data. The work plan is organised into six task areas (TAs). TA1 (Management) provides leadership and supports all other TAs in achieving their objectives. TA2 (Smart Lab) aims to develop a fully digital research environment, including an ELN as a modular platform. This environment will support data collection, management, storage, analysis, and sharing. Integrating devices and external resources will enable seamless data transfer to repositories. TA3 (Repositories) will consolidate the repository ecosystem. The goal is to integrate repositories into a federated system for better accessibility and interoperability, ensuring long-term data availability and sustainability. TA4 (Metadata, Data Standards, and Publication Standards) focuses on developing and promoting new data and metadata standards in an international community process. This includes applying ontologies to create a semantic foundation for linking research data, making it machine-readable and enabling knowledge graphs. TA5 (Community and Training) is dedicated to fostering a cultural shift towards digital chemistry through continuous engagement, collecting requirements, and providing extensive training and support through workshops and open education resources. It will promote FAIR-compliant machine learning applications, embedding RDM into academic curricula to ensure future scientists are well-versed in these practices. TA6 (Synergies and Cross-Cutting Topics) aims to enhance collaboration across NFDI consortia and beyond. This includes developing ontologies, terminology services, the search service, and other cross-cutting solutions, integrating these developments into existing infrastructure, enabling interdisciplinary data harmonisation and fostering machine learning applications. KW - Research Data Management KW - FAIR KW - Chemistry PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-648540 DO - https://doi.org/10.3897/rio.11.e177037 SN - 2367-7163 VL - 11 SP - 1 EP - 100 PB - Pensoft Publishers AN - OPUS4-64854 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Shelley, J.T. A1 - Stindt, Arne A1 - Riedel, Jens A1 - Engelhard, C. T1 - Time-resolved mass-spectral characterization of ion formation from a low-frequency, low-temperature plasma probe ambient ionization source N2 - New-found interest in the development of ionization sources for mass spectrometry, inspired by the advent of ambient desorption/ionization mass spectrometry, has led to a resurgence in plasma-source development and characterization. Dielectric-barrier discharges, particularly the low-temperature plasma (LTP) probe format, have been at the forefront of this field due to their low power consumption and relatively simple design. However, better fundamental understanding of this desorption/ionization source is needed to improve the analytical capabilities of such a device. Here, we use relatively fast (2.5 ms per spectrum) time-resolved mass spectrometry to characterize the temporal reagent-ion distribution from a low-frequency LTP probe. Different voltage waveforms were found to heavily influence the discharge properties and, consequently, ion production. Ion signals from short discharge pulses, ca. 40 µs, were found to be significantly broadened, ca. 10 ms, prior to extraction into the mass spectrometer. Additionally, higher frequencies of a sine-wave LTP produced the largest flux of reagent ions, which existed for most of the voltage waveforms. Finally, temporal signals for reagent and analyte ions were measured and related to specific ionization processes: proton transfer and charge transfer. KW - Time resolved KW - Mass spectrometry KW - Time of flight KW - Dielectric barrier discharge KW - Plasma KW - Atmospheric-pressure KW - Emission-spectrometry KW - Surface treatment PY - 2014 DO - https://doi.org/10.1039/c3ja50318f SN - 0267-9477 SN - 1364-5544 VL - 29 IS - 2 SP - 359 EP - 366 PB - Royal Society of Chemistry CY - London AN - OPUS4-30404 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Glaus, Reto A1 - Riedel, Jens A1 - Gornushkin, Igor B. T1 - Insight into the formation of molecular species in laser-induced plasma of isotopically labeled organic samples N2 - Recently, the detection of molecular species in laser-induced breakdown spectroscopy (LIBS) has gained increasing interest, particularly for isotopic analysis. In LIBS of organic materials, it is predominantly CN and C2 species that are formed, and multiple mechanisms may contribute to their formation. To gain deeper insight into the formation of these species, laser-induced plasma of 13C and 15N labeled organic materials was investigated in a temporally and spatially resolved manner. LIBS on fumaric acid with a 13C labeled double bond allowed the formation mechanism of C2 to be investigated by analyzing relative signal intensities of 12C2, 12C13C, and 13C2 molecules. In the early plasma (<5 µs), the majority of C2 originates from association of completely atomized target molecules, whereas in the late plasma, the increased concentration of 13C2 is due to incomplete dissociation of the carbon double bond. The degree of this fragmentation was found to be up to 80% and to depend on the type of the atmospheric gas. Spatial distributions of C2 revealed distinct differences for plasma generated in nitrogen and argon. A study of the interaction of ablated organics with ambient nitrogen showed that the ambient nitrogen contributed mainly to CN formation. The pronounced anisotropy of the C15N to C14N ratio across the diameter of the plasma was observed in the early plasma, indicating poor initial mixing of the plasma with the ambient gas. Overall, for accurate isotope analysis of organics, LIBS in argon with relatively short integration times (<10 µs) provides the most robust results. On the other hand, if information about the original molecular structure is of interest, then experiments in nitrogen (or air) with long integration times appear to be the most promising. KW - Laser-induzierte Plasmaspektroskopie KW - Ablation KW - Emission KW - Isotopenmarkierung PY - 2015 DO - https://doi.org/10.1021/acs.analchem.5b02926 SN - 0003-2700 SN - 1520-6882 VL - 87 IS - 19 SP - 10131 EP - 10137 PB - American Chemical Society CY - Washington, DC AN - OPUS4-35226 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schmid, Thomas A1 - Hidde, Julia A1 - Grünier, Sophie A1 - Jungnickel, Robert A1 - Dariz, P. A1 - Riedel, Jens A1 - Neuhaus, B. T1 - Ageing effects in mountig media of microscope slide samples from natural history collections: A case study with Canada balsam and Permount™ N2 - Microscope slide collections represent extremely valuable depositories of research material in a natural history, forensic, veterinary, and medical context. Unfortunately, most mounting media of these slides deteriorate over time, with the reason for this not yet understood at all. In this study, Raman spectroscopy, ultraviolet–visible (UV–Vis) spectroscopy, and different types of light microscopy were used to investigate the ageing behaviour of naturally aged slides from museum collections and the experimentally aged media of Canada balsam and Permount™, representing a natural and a synthetic resin, respectively, with both being based on mixtures of various terpenes. Whereas Canada balsam clearly revealed chemical ageing processes, visible as increasing colouration, Permount™ showed physical deterioration recognisable by the increasing number of cracks, which even often impacted a mounted specimen. Noticeable changes to the chemical and physical properties of these mounting media take decades in the case of Canada balsam but just a few years in the case of Permount™. Our results question whether or not Canada balsam should really be regarded as a mounting medium that lasts for centuries, if its increasing degree of polymerisation can lead to a mount which is no longer restorable. KW - Deterioration KW - Microscope slides KW - Mounting media KW - Raman spectroscopy KW - UV–Vis spectroscopy PY - 2021 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-537632 DO - https://doi.org/10.3390/polym13132112 VL - 13 IS - 13 SP - 1 EP - 27 PB - MDPI CY - Basel AN - OPUS4-53763 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - van Wasen, S. A1 - You, Yi A1 - Beck, S. A1 - Riedel, Jens A1 - Volmer, D. A. T1 - Miniaturized Protein Digestion Using Acoustic Levitation with Online High Resolution Mass Spectrometry N2 - The combination of acoustically levitated droplets, mid-IR laser evaporation, and subsequent post-ionization by secondary electrospray ionization was applied for monitoring the enzymatic digestion of various proteins. Acoustically levitated droplets are an ideal, wall-free model reactor, readily allowing compartmentalized microfluidic trypsin digestions. Time-resolved interrogation of the droplets yielded real-time information on the progress of the reaction and thus provided insights into reaction kinetics. After 30 min of digestion in the acoustic levitator, the obtained protein sequence coverages were identical to the reference overnight digestions. Importantly, our results clearly demonstrate that the applied experimental setup can be used for the real-time investigation of chemical reactions. Furthermore, the described methodology only uses a fraction of the typically applied amounts of solvent, analyte, and trypsin. Thus, the results exemplify the use of acoustic levitation as a green analytical chemistry alternative to the currently used batch reactions. KW - Acoustic levitation KW - Protein analysis KW - Mass spectrometry PY - 2023 DO - https://doi.org/10.1021/acs.analchem.2c05334 VL - 95 SP - 4190 EP - 4195 PB - ACS Publications AN - OPUS4-57053 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Alcalde-Vasquez, R. A1 - Moreno-Pedraza, A. A1 - Rosas-Román, I. A1 - Guillén-Alonso, H. A1 - Riedel, Jens A1 - Partida-Martínez, L. P. A1 - Winkler, R. T1 - MoBiMS: A Modular Miniature Mass Analyzer for the Real-Time 2 Monitoring of Gases and Volatile Compounds in Biological Systems N2 - Living organisms constantly interact with their environment, including through the exchange of gases. Respiration and the release and uptake of volatile organic compounds (VOCs) create dynamic microenvironments in biological systems. Studying the kinetics of volatiles in biological systems requires expensive instruments, and data analysis is challenging. Therefore, we aimed to design a minimal analytical device for measuring the composition of gaseous mixtures in realtime. We built the ‘Modular Biological Mass Spectrometer’ (MoBiMS) from 3D-printed parts and custom sensors to fit a wide array of experimental set-ups. We tested the chemical detection range and temporal resolution of the MoBiMS employing pure compounds and complex biological samples. Compounds with a higher than 0.4 mmHg vapor pressure and a molecular weight up to 154 g/mol were reliably sensed within seconds. The generated electron impact (EI) spectra were directly comparable with standard databases like the NIST EI library. Under a direct analysis approach, the MoBiMS identified the characteristic odor of banana (Musa sp.), that is, isoamyl acetate; tracked the dynamics of CO2 release while the Alka-Seltzer® reaction occurred showed the kinetics of the transient production and consumption of carbon dioxide during photosynthesis. MoBiMS also discriminated between volatile compounds ions coming from tobacco (Nicotiana benthamiana) leaves and the surrounding air through untargeted analysis. The small footprint of the MoBiMS and its relatively low energy consumption facilitate in situ analyses, as an additional gas supply is not necessary with EI ionization. The MoBiMS is easy to assemble, and its construction and operation are very cost-efficient compared to commercial devices. The analytical performance of the MoBiMS is suitable for real-time studies of biological systems, environmental monitoring, and medical diagnostics. KW - Mass spectrometry KW - Instrumentation KW - Miniaturization KW - Volatiles PY - 2022 DO - https://doi.org/10.1016/j.microc.2021.107090 SN - 0026-265X VL - 175 PB - Elsevier B.V. CY - Amsterdam AN - OPUS4-56528 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schmid, Thomas A1 - Jungnickel, R. A1 - Neuhaus, B. A1 - Riedel, Jens A1 - Kneipp, Janina A1 - Lüter, C. T1 - Raman spectroscopy as a tool for the collection management of microscope slides N2 - Throughout the history of preparation of biological samples for microscopy the choice of the mounting medium was sometimes dictated merely by availability of the used media. Thus, a plethora of resins and other organic polymers as well as complex mixtures are found to serve as mounting agents in microscope slide collections of museums of natural history, impeding the work for both curators and conservators. Dramatically, in some cases the used mounting media can already be observed to have undergone crystallization and other decomposition processes within few years of mounting demanding immediate action in restoring as well as an imminent precaution in conservation. Therefore, an unambiguous chemical identification of the used agent as well as its current aging stage is of great interest for the biologist community. The technical demands on the analytical approach to obtain this information can be straightforwardly identified. Any used technique has to be non-destructive, yield in molecular information allowing for a chemical identification of the used mounting agents and allow for a spatially well-defined interrogation in a thin sample slice, typically through a transparent cover slip. In this contribution we present a thorough study of the applicability of Raman spectroscopy for the described task. The obtained results clearly demonstrate the successful feasibility of the chosen method for a) a clear distinction between different media, b) the elucidation of the chemical composition of a multicomponent medium and c) an unambiguous identification of real unknown samples by a distinct assignment to a previously recorded spectral library. This library database was built up by recording pure mounting agents and will be provided to the general public. In combination with a Raman spectrometer, it can be an invaluable tool for future curation and conservation endeavors devoted to microscope slide collections at natural history museums. KW - Taxonomy KW - Mounting medium KW - Coverslip seal PY - 2016 DO - https://doi.org/10.1016/j.jcz.2016.07.002 SN - 0044-5231 VL - 265 SP - 178 EP - 190 PB - Elsevier AN - OPUS4-38210 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Villatoro, J. A1 - Zühlke, M. A1 - Riebe, D. A1 - Beitz, T. A1 - Weber, M. A1 - Riedel, Jens A1 - Löhmannsröben, H.-G. T1 - IR-MALDI ion mobility spectrometry: physical source characterization and application as HPLC detector N2 - Infraredmatrix-assisted laser dispersion and ionization(IR-MALDI) in combination with on mobility (IM) spectrometry enables the direct Analysis of biomolecules in aqueous solution. The release of ions directly from an aqueous solution is based on a phase explosion, induced by the Absorption of an IR laser pulse, which disperses the liquid as vapor, nano- and micro-droplets. The ionization process is characterized initially by a broad spatial distribution of the ions, which is a result of complex fluid dynamics and desolvation kinetics. These processes have a profound effect on the shape and width of the peaks in the IM spectra. In this work, the Transport of ions by the phase explosion-induced shockwave could be studied independently from the transport by the electric field. The shockwave-induced mean velocities of the ions at different time scales were determined through IM spectrometry and shadowgraphy. The results show a deceleration of the Ions from 118m∙s−1 at a distance of 400 μm from the liquid surface to 7.1 m∙s−1 at a distance of 10 mm, which is caused by a pileup effect. Furthermore, the desolvation kinetics were investigated and a first-order desolvation constant of 325 ± 50 s−1 was obtained. In the second part, the IR-MALDI-IM spectrometer is used as an HPLC detector for the twodimensional separation of a pesticide mixture. KW - Ion mobility spectrometry KW - IR-MALDI KW - Shadowgraphy KW - Laser PY - 2016 DO - https://doi.org/10.1007/s12127-016-0208-1 VL - 2016 IS - 4 SP - 197 EP - 207 PB - Springer-Verlag Berlin CY - Heidelberg AN - OPUS4-38467 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bierstedt, Andreas A1 - Riedel, Jens T1 - High-repetition rate laser ablation coupled to dielectric barrier discharge postionization for ambient mass spectrometry N2 - Most ambient sample introduction and ionization techniques for native mass spectrometry are highly selective for polar agents. To achieve a more general sensitivity for a wider range of target analytes, a novel laser ablation dielectric barrier discharge (LA DBD) ionization scheme was developed. The Approach employs a two-step mechanism with subsequent sample desorption and post-ionization. Effective Ablation was achieved by the second harmonic output (λ = 532 nm) of a diode pumped Nd:YVO₄ laser operating at a high-repetition rate of several kHz and pulse energies below 100 μJ. The ejected analytecontaining aerosol was consecutively vaporized and ionized in the afterglow of a DBD plasma jet. Depending on their proton affinity the superexcited Helium species in this afterglow produced analyte ions as protonated and ammoniated species, as well as radical cations. The optimization procedure could corroborate underlying conceptual consideration on the ablation, desorption and ionization mechanisms. A successful detection of a variety of target molecules could be shown from the pharmaceutical ibuprofen, urea, the amino acids L-arginine, L-lysine, the polymer polyethylene glycol, the organometallic compound ferrocene and the technical mixture wild mint oil. For a reliable evaluation of the introduced detection procedure spectra from the naturally abundant alkaloid capsaicin in dried capsicum fruits were recorded. KW - Laser ablation KW - High-repetition rate laser KW - Dielectric barrier discharge KW - Ambient mass spectrometry PY - 2016 DO - https://doi.org/10.1016/j.ymeth.2016.02.002 SN - 1046-2023 IS - 104 SP - 3 EP - 10 PB - Elsevier CY - Oxford AN - OPUS4-36730 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Riedel, Jens A1 - Warschat, Carsten T1 - Studying the field induced breakup of acoustically levitated drops N2 - Coulomb fission of charged droplets (The terms drop and droplet are often used synonymous. Throughout this manuscript, to avoid confusion, the terms drop and droplet will be used for liquid spheres with radii in the millimeter range and the micrometer range, respectively. In our experiments, the first correspond to the parent drop while the latter describes the ejected progeny droplets.) is a wellstudied natural phenomenon. Controlled droplet fission is already successfully employed in several technological applications. Still, since the occurring surface rupture relies on the exact understanding and description of the liquid gas boundary, some details are still under debate. Most empirical systematic studies observe falling micrometer droplets passing through the electric field inside a plate capacitor. This approach, although easily applicable and reliable, limits the experimental degrees of freedom regarding the observable time and the maximum size of the drops and can only be performed in consecutive individual observations of different subsequent drops. Here we present a novel setup to study the field induced breakup of acoustically levitated drops. The design does not bear any restrictions towards the temporal window of observation, and allows handling of drops of a tunable radius ranging from 10 µm to several millimeters and a real-time monitoring of one single drop. Our comprehensive study includes a time resolved visual inspection, laser shadowgraphy, laser induced fluorescence imaging, and ambient mass spectrometric interrogation of the nascent Taylor cone. The results shown for a millimeter sized drop, previously inaccessible for Coulomb fission experiments, are mostly comparable with previous results for smaller drops. The major difference is the time scale and the threshold potential of the drop rupture. Both values, however, resemble theoretically extrapolations to the larger radius. The technique allows for a systematic study of breakup behavior of drops of different charge, material, and size. KW - Droplet fission KW - Levitated droplets KW - Taylor limit KW - Spray PY - 2017 DO - https://doi.org/10.1063/1.5004046 SN - 0034-6748 SN - 1089-7623 VL - 88 IS - 10 SP - 105108-1 EP - 105108-6 PB - AIP publishing AN - OPUS4-42940 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -