TY - RPRT A1 - Beck, Uwe A1 - Ermilova, Elena A1 - Schneider, S. A1 - Peters, S. T1 - Gemeinsamer Abschlussbericht WIPANO-Vorhaben „Standardisierung und Normung der Ellipsometrie als universeller Spektroskopie“ N2 - Im Vorhaben SNELLIUS wurden in enger Zusammenarbeit der BAM mit den Firmen Accurion und SENTECH Instruments aufbauend auf der Norm DIN 50989-1 „Ellipsometrie - Teil 1: Grundlagen; Ellipsometry – Part 1: Principles“ insgesamt fünf Normenentwürfe erarbeitet, die fünf Modell-basierten Anwendungsfällen der Ellipsometrie entsprechen. Unter Berücksichtigung des neuartigen Modell-basierten Normungskonzepts wurde in den Normenentwürfen erstmals eine GUM- und DIN EN ISO/IEC 17025:2018 konforme Bestimmung bzw. Abschätzung der Messunsicherheit umgesetzt. Dies erforderte neben der textlichen Erstellung auch umfangreiche experimentelle Arbeiten bei den Firmen, Vergleichsversuche und komplementäre Modell- und Datenevaluierungen, da sowohl die verwendete ellipsometrische Hardware (unterschiedliche ellipsometrische Funktionsprinzipien) als auch die ellipsometrische Software (Modell-Randbedingungen, Fitalgorithmus) firmenspezifisch zum Teil sehr unterschiedlich sind. Hierbei mussten in einem Konsensprozess Lösungen gefunden werden, die die beiden deutschen Ellipsometer-Anbieter Accurion (Imaging-Ellipsometrie) und SENTECH Instruments (Mapping Ellipsometrie) gleichermaßen akzeptieren konnten und die zudem einen Transfer auf die Internationale Ebene (ISO Norm) ermöglichen, also vom Grundsatz her auch auf weitere Ellipsometerhersteller wie (J. A. Woollam Co., USA; SEMILAB, Ungarn; HORIBA, Japan) mit wieder anderen ellipsometrischen Funktionsprinzipien, Hard- und Softwarelösungen anwendbar sind. Die weitgehende Unabhängigkeit von ellipsometrischen Funktionsprinzipien, Hard- und Softwarelösungen wurde dadurch erreicht, dass normativ festgelegt wurde, dass die ellipsometrischen Größen PSI und DELTA im Sinne von DIN ENISO/IEC 17025 als Rohdaten fungieren. KW - Ellipsometrie-Norm KW - Messunsicherheit ellipsometrischer Messungen KW - Validierungskonzepte ellipsometrischer Messungen KW - DIN 50989, Teile 1 bis 6 KW - DIN EN ISO/IEC 17025:2018 und GUM Kompatibilität PY - 2021 SP - 1 EP - 16 AN - OPUS4-52857 LA - deu 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 - GEN A1 - Beck, M. A1 - Becker, S. A1 - Beckmann, Jörg A1 - Cojocari, O. A1 - Feige, V. A1 - Fischer, B. A1 - Friederich, F. A1 - Globisch, B. A1 - Haupt, H. A1 - Hechtfischer, G. A1 - Hens, K. A1 - Hübers, H.-W. A1 - Jelonnek, J. A1 - Jonuscheit, J. A1 - Keil, A. A1 - Kleine-Ostmann, T. A1 - Nickel, H.-U. A1 - Peichl, M. A1 - Peters, O. A1 - Sprenger, T. A1 - Steiger, A. A1 - van Frank, S. A1 - Vieweg, N. A1 - Werner, M. A1 - Wilk, R. T1 - Terahertzsysteme - Anwendungsfelder und Systeme N2 - Die nicht ionisierende elektromagnetische Strahlung im Bereich von Terahertz-Frequenzen ermöglicht berührungslose und zerstörungsfreie Mess- und Prüftechnik in zahlreichen Bereichen. Nach ersten Anwendungen in der Astronomie und der Atmosphärenforschung wurden in letzter Zeit Anwendungsfelder in der Sicherheitstechnik, der Medizintechnik, der Nachrichtentechnik und der zerstörungsfreien Prozess- und Qualitätskontrolle erschlossen. Dielektrische Materialien wie Kunststoffe und Keramiken können von Terahertz-Wellen durchdrungen werden. Das ermöglicht Untersuchungen des Objektinneren ohne spezielle Schutzmaßnahmen, wie sie z.B. beim Röntgen notwendig sind. Die Richtlinie erleichtert die Verständigung zwischen Nutzern, Herstellern und dem Vertrieb von Terahertz-Systemen. In der Richtlinie werden bekannte Einsatzgebiete sowie die eingesetzten Verfahren und Funktionsprinzipien aufgeführt, um den Leser bei der Auswahlentscheidung zu unterstützen. Nach einer kurzen Einführung in die physikalischen Grundlagen und Hinweisen zur elektromagnetischen Verträglichkeit, zum Strahlenschutz und zur regulierten Frequenzvergabe werden die verschiedenen Geräteklassen von Terahertz-Systemen ausführlich vorgestellt. Die Richtlinie gibt Hinweise zur messtechnischen Charakterisierung von Terahertz-Wellen. Einsatzgebiete von Terahertz-Systemen, wie die zerstörungsfreie Prüfung, die Dicken- und Abstandsmessung, die Tomografie und die chemische Analytik, werden mit ihren spezifischen Eigenschaften im Detail beschrieben. Umfangreiche Literaturverweise vereinfachen eine vertiefte Beschäftigung mit den Themen der Richtlinie. Eine tabellarische Übersicht mit einer Zusammenfassung, welche Terahertz-Systeme für welche Anwendungsfelder eingesetzt werden können, vervollständigt die Richtlinie. KW - Terahertzsysteme KW - THz-Wellen PY - 2018 UR - https://www.vdi.de/5590 VL - VDI/VDE 5590 Blatt 2 SP - 1 EP - 27 PB - VDI-Verlag CY - Düsseldorf ET - Entwurf - November 2018 AN - OPUS4-46727 LA - deu 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 - Trog, S. A1 - El-Khatib, Ahmed A1 - Beck, S. A1 - Makowski, M. A1 - Jakubowski, Norbert A1 - Linscheid, M. T1 - Complementarity of molecular and elemental mass spectrometric imaging of Gadovist™ in mouse tissues N2 - Drug biodistribution analyses can be considered a key issue in pharmaceutical discovery and development. Here, mass spectrometric imaging can be employed as a powerful tool to investigate distributions of drug compounds in biologically and medically relevant tissue sections. Both matrix-assisted laser desorption ionization–mass spectrometric imaging as molecular method and laser ablation inductively coupled plasma–mass spectrometric imaging as elemental detection method were applied to determine drug distributions in tissue thin sections. Several mouse organs including the heart, kidney, liver, and brain were analyzed with regard to distribution of Gadovist™, a gadolinium-based contrast agent already approved for clinical investigation. This work demonstrated the successful detection and localization of Gadovist™ in several organs. Furthermore, the results gave evidence that gadolinium-based contrast agents in general can be well analyzed by mass spectrometric imaging methods. In conclusion, the combined application of molecular and elemental mass spectrometry could complement each other and thus confirm analytical results or provide additional information. KW - Laser ablation inductively coupled plasma–mass spectrometry imaging (LA-ICP-MSI) KW - Gadolinium-based contrast agents (GBCAs) KW - Matrix-assisted laser desorption ionization–mass spectrometry imaging (MALDI-MSI) PY - 2019 DO - https://doi.org/10.1007/s00216-018-1477-9 SN - 1618-2642 SN - 1618-2650 VL - 411 IS - 3 SP - 629 EP - 637 PB - Springer AN - OPUS4-47371 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Klingelhöffer, Hellmuth A1 - Affeldt, E. E. A1 - Bache, M. A1 - Bartsch, M. A1 - Beck, T. A1 - Christ, H. J. A1 - Fedelich, Bernard A1 - Hähner, P. A1 - Holdsworth, S. R. A1 - Lang, K.-H. A1 - McGaw, M. A1 - Olbricht, Jürgen A1 - Remy, L. A1 - Skrotzki, Birgit A1 - Stekovich, S. T1 - Editorial - Special issue: Recent developments in thermo-mechanical fatigue N2 - Components in the Aerospace, Power and Automotive engineering sectors are frequently subjected to cyclic stresses induced by thermal fluctuations and mechanical loads. For the design of such components, reliable material property data are required which need to be acquired using well accepted and reproducible test procedures for thermo-mechanical fatigue (TMF) loading. There is limited availability of proven TMF data indicating there is need for further research and testing. The TMF behaviour of materials is often desired to be simulated in models which describe the cyclic stress-strain behaviour, the fatigue life and the cyclic crack growth behaviour. There is a continuous need for the development and amendment of such models. Models can be validated by using materials in industrial applications which are subjected to TMF loading. The 3rd Workshop on Thermo-Mechanical Fatigue was held on 27–29 April 2016 at BAM, Berlin, Germany. The workshop was attended by 90 attendees coming from 17 countries in the world. 38 presentations including five poster presentations were held. The following topics were covered by the workshop: – TMF of materials coated with Thermal Barrier Coatings. – Thermal Gradient Mechanical Fatigue. – TMF crack growth. – TMF + High Cycle Fatigue. – TMF Modelling and Lifetime Prediction. – TMF Properties of steels, cast iron, Al-, Mg- and Ni-alloys – Advanced TMF Testing Techniques. – Industrial Applications. A panel discussion was held regarding the present state of TMF testing standards (ISO and ASTM) and their potential for improvement. The discussion and contributions were summarized and forwarded to the standard committees. The 3rd TMF-Workshop ensured the continuation of international exchange of knowledge providing a forum to present and discuss all recent developments in the field of thermo-mechanical fatigue. The current special issue publishes eleven selected papers of the 3rd TMF-Workshop 2016. The papers were peer reviewed by a number of experts in the Thermo-Mechanical Fatigue sector. I hope you will enjoy reading papers of this special issue. T2 - 3rd International Workshop on Thermo-Mechanical Fatigue (TMF-Workshop 2016) CY - Berlin, Germany DA - 27.04.2016 KW - Fatigue damage KW - Thermo-mechanical fatigue KW - Fatigue life time KW - Life time prediction KW - TMF PY - 2017 DO - https://doi.org/10.1016/j.ijfatigue.2017.02.002 SN - 0142-1123 VL - 99 IS - 2 SP - 215 PB - Elsevier CY - Oxford AN - OPUS4-40895 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. T1 - Quantitative Analysis of Pharmaceutical Drugs Using a Combination of Acoustic Levitation and High Resolution Mass Spectrometry N2 - A combination of acoustic levitation, laser vaporization, and atmospheric pressure chemical ionization mass spectrometry (APCI-MS) is presented in this study that enabled sensitive analysis of pharmaceutical drugs from an aqueous sample matrix. An unfocused pulsed infrared laser provided contactless sample desorption from the droplets trapped inside an acoustic levitator by activation of the OH stretching band of aqueous and alcoholic solvents. Subsequent atmospheric pressure chemical ionization was used between the levitated droplet and the mass spectrometer for postionization. In this setup, the unfocused laser gently desorbed the analytes by applying very mild repulsive forces. Detailed plume formation studies by temporally resolved schlieren experiments were used to characterize the liquid gas transition in this process. In addition, the role of different additives and solvent composition was examined during the ionization process. The analytical application of the technique and the proof-of-concept for quantitative analysis were demonstrated by the determination of selected pharmaceutical drugs in aqueous matrix with limits of quantification at the lower nanomolar level and a linear dynamic range of 3–4 orders of magnitude. KW - Atmospheric Pressure Chemical Ionization KW - Ultrasonic Levitation KW - Mass Spectrometry KW - Laser Desorption PY - 2021 DO - https://doi.org/10.1021/acs.analchem.1c00762 VL - 93 IS - 15 SP - 6019 EP - 6024 PB - ACS AN - OPUS4-52470 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 - Laser Ablation Secondary Electrospray Ionization for In Situ Mass Spectrometric Interrogation of Acoustically-Levitated Droplets N2 - The composition of acoustically levitated droplets was probed by a novel combination of mid-IR laser evaporation and subsequent postionization via secondary electrospray ionization. The combination of microliter samples and subnanoliter sampling provided time-resolved interrogation of droplets and allowed for a kinetic investigation of the laser-induced release of the analyte, which was found to strongly depend on the analytes. The observed substancespecific delayed release of the analytes permitted baseline-separated discrimination of the analytes, ideal for the study of complex samples. The additionally applied postionization scheme was found to enable efficient detection of small volatile compounds as well as peptides. The detection of small molecules and peptides occurred under very different sampling geometries, pointing to two distinct underlying ionization mechanisms. Overall, our results suggest that the experimental setup presented in this study can serve as a widely applicable platform to study chemical reactions in acoustically levitated droplets as model reactors. KW - Acoustic levitation KW - Mass spectrometry KW - Electrospray KW - Laser ablation PY - 2022 DO - https://doi.org/10.1021/acs.analchem.2c03800 SN - 0003-2700 VL - 2022 SP - 1 EP - 5 PB - ACS Publications CY - Washington AN - OPUS4-56531 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Florian, Camilo A1 - Fischer, Daniel A1 - Freiberg, K. A1 - Duwe, M. A1 - Sahre, Mario A1 - Schneider, S. A1 - Hertwig, Andreas A1 - Krüger, Jörg A1 - Rettenmayr, M. A1 - Beck, Uwe A1 - Undisz, A. A1 - Bonse, Jörn T1 - Single Femtosecond Laser-Pulse-Induced Superficial Amorphization and Re-Crystallization of Silicon N2 - Superficial amorphization and re-crystallization of silicon in <111> and <100> orientation after irradiation by femtosecond laser pulses (790 nm, 30 fs) are studied using optical imaging and transmission electron microscopy. Spectroscopic imaging ellipsometry (SIE) allows fast data acquisition at multiple wavelengths and provides experimental data for calculating nanometric amorphous layer thickness profiles with micrometric lateral resolution based on a thin-film layer model. For a radially Gaussian laser beam and at moderate peak fluences above the melting and below the ablation thresholds, laterally parabolic amorphous layer profiles with maximum thicknesses of several tens of nanometers were quantitatively attained. The accuracy of the calculations is verified experimentally by high-resolution transmission electron microscopy (HRTEM) and energy dispersive X-ray spectroscopy (STEM-EDX). Along with topographic information obtained by atomic force microscopy (AFM), a comprehensive picture of the superficial re-solidification of silicon after local melting by femtosecond laser pulses is drawn. KW - Femtosecond laser KW - Silicon KW - Amorphization KW - Crystallization KW - Spectroscopic imaging ellipsometry PY - 2021 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-523687 UR - https://www.mdpi.com/1996-1944/14/7/1651 DO - https://doi.org/10.3390/ma14071651 SN - 1996-1944 VL - 14 IS - 7 SP - 1651-1 EP - 1651-21 PB - MDPI AG CY - Basel, Switzerland AN - OPUS4-52368 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ruhe, L. A1 - Ickert, Stefanie A1 - Hochkirch, U. A1 - Hofmann, J. A1 - Beck, S. A1 - Thomale, J. A1 - Linscheid, M. W. T1 - Comprehensive molecular characterization of a cisplatin-specific monoclonal antibody N2 - Despite their immense and rapidly increasing importance as analytical tools or therapeutic drugs, the detailed structural features of particular monoclonal antibodies are widely unknown. Here, an antibody already in use for diagnostic purposes and for molecular dosimetry studies in cancer therapy with very high affinity and specificity for cisplatin-induced DNA modifications was studied extensively. The molecular structure and modifications as well as the antigen specificity were investigated mainly by mass spectrometry. Using nano electrospray ionization mass spectrometry, it was possible to characterize the antibody in its native state. Tandem-MS experiments not only revealed specific fragments but also gave information on the molecular structure. The detailed primary structure was further elucidated by proteolytic treatment with a selection of enzymes and high resolution tandem-MS. The data were validated by comparison with known antibody sequences. Then, the complex glycan structures bound to the antibody were characterized in all detail. The Fc-bound oligosaccharides were released enzymatically and studied by matrix-assisted laser desorption/ionization mass spectrometry. Overall 16 different major glycan structures were identified. The binding specificity of the antibody was investigated by applying synthetic single and double stranded DNA oligomers harboring distinct Pt adducts. The antibody− antigen complexes were analyzed by mass spectrometry under native conditions. The stability of the complex with double stranded DNA was also investigated. KW - Antibody KW - Native MS KW - Cisplatin KW - PTM PY - 2017 DO - https://doi.org/10.1021/acs.molpharmaceut.7b00575 SN - 1543-8384 SN - 1543-8392 VL - 14 IS - 12 SP - 4454 EP - 4461 AN - OPUS4-43997 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ruhe, L. A1 - Ickert, Stefanie A1 - Beck, S. A1 - Linscheid, M. W. T1 - A new strategy for metal labeling of glycan structures in antibodies N2 - Quantitative analysis of complex proteins is a challenging task in modern bioanalytical chemistry. Commonly available isotope labels are still suffering from limitations and drawbacks, whereas new metal labels open numerous possibilities in mass spectrometric analyses. In this work, we have developed a newmetal labeling strategy to tag glycan structures of proteins, more particularly antibodies. The oligosaccharide glycans were selectively trimmed to the last N-acetylglucosamine to which an artificial azide containing galactose residue was bound. This azide can be used for subsequent cycloaddition of an alkyne. Therefore, we developed a lanthanide-containing macrocyclic reagent to selectively connect to this azido galactose. In summary, the glycan structures of an antibody can be labeled with a metal functionality using this approach. Furthermore, the functionality of the antibodies can be fully maintained by labeling the Fc glycans instead of using labeling reagents that target amino or thiol groups. This approach enables the possibility of using elemental, besides molecular mass spectrometry, for quantitative analyses or imaging experiments of antibodies in complex biological samples. KW - Antibody KW - Metal labeling KW - Glycans KW - DOTA KW - Lanthanide PY - 2018 DO - https://doi.org/10.1007/s00216-017-0683-1 SN - 1618-2650 SN - 1618-2642 VL - 410 IS - 1 SP - 21 EP - 25 PB - Springer AN - OPUS4-44000 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ickert, Stefanie A1 - Hofmann, J. A1 - Riedel, Jens A1 - Beck, S. A1 - Pagel, K. A1 - Linscheid, M. W. T1 - Charge-induced geometrical reorganization of DNA oligonucleotides studied by tandem mass spectrometry and ion mobility N2 - Mass spectrometry is applied as a tool for the elucidation of molecular structures. This premises that gas-phase structures reflect the original geometry of the analytes, while it requires a thorough understanding and investigation of the forces controlling and affecting the gas-phase structures. However, only little is known about conformational changes of oligonucleotides in the gas phase. In this study, a series of multiply charged DNA oligonucleotides (n¼15–40) has been subjected to a comprehensive tandem mass spectrometric study to unravel transitions between different ionic gas-phase structures. The nucleobase sequence and the chain length were varied to gain insights into their influence on the geometrical oligonucleotide organization. Altogether, 23 oligonucleotides were analyzed using collision-induced fragmentation. All sequences showed comparable correlation regarding the characteristic collision energy. This value that is also a measure for stability, strongly correlates with the net charge density of the precursor ions. With decreasing charge of the oligonucleotides, an increase in the fragmentation energy was observed. At a distinct charge density, a deviation from linearity was observed for all studied species, indicating a structural reorganization. To corroborate the proposed geometrical change, collisional cross-sections of the oligonucleotides at different charge states were determined using ion mobility-mass spectrometry. The results clearly indicate that an increase in charge density and thus Coulomb repulsion results in the transition from a folded, compact form to elongated structures of the precursor ions. Our data show this structural transition to depend mainly on the charge density, whereas sequence and size do not have an influence. KW - Ion mobility KW - Collision-induced dissociation KW - Mass spectrometry KW - Oligonucleotide KW - Fragmentation KW - Tandem-MS PY - 2018 DO - https://doi.org/10.1177/1469066717746896 SN - 1469-0667 SN - 1751-6838 VL - 24 IS - 2 SP - 225 EP - 230 PB - Sage AN - OPUS4-44429 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ickert, Stefanie A1 - Riedel, Jens A1 - Beck, S. A1 - Linscheid, M. W. T1 - Negative nucleotide ions as sensitive probes for energy specificity in collision‐induced fragmentation in mass spectrometry N2 - Rationale: The most commonly used fragmentation methods in tandem mass spectrometry (MS/MS) are collision‐induced dissociation (CID) and higher energy collisional dissociation (HCD). While in CID the preselected ions in the trap are resonantly (and m/z exclusively) excited, in HCD the entire m/z range experiences the dissociative acceleration. The different excitation is reflected in different fragment distributions. Methods: As a test‐bed for particularly pronounced fragmentation specificity, here MS/MS experiments on several 4‐mer oligonucleotides were conducted employing both collision methods and the results were thoroughly compared. Oligonucleotides are shown to be sensitive probes to subtle changes, especially in the negative ion mode. A detailed analysis of these differences reveals insight into the dissociation mechanics. Results: Thedifferencesarerepresentedinheat‐maps,whichallowforadirectvisualinspection oflargeamountsofdata.Inthesefalsecolourrepresentationsthe,sometimessubtle,changesinthe individual dissociation product distributions become distinct. Another advantage of these graphic plots can be found in the formation of systematic patterns. These patterns reflect trends in dissociation specificity which allow for the formulation of general rules in fragmentation behavior. Conclusions: Instruments equipped with two different excitation schemes for MS/MS are today widely available. Nonetheless, direct comparisons between the individual results are scarcely made. Such comparative studies bear a powerful analytical potential to elucidate fragmentation reaction mechanism. KW - DNA KW - Tandem MS KW - HCD KW - CID PY - 2018 DO - https://doi.org/10.1002/rcm.8062 SN - 0951-4198 SN - 1097-0231 VL - 32 IS - 7 SP - 597 EP - 603 PB - Wiley & Sons, Ltd. AN - OPUS4-44430 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - RPRT A1 - Rübner, Katrin A1 - Schneider, S. A1 - Beck, T. A1 - Flassenberg, G. A1 - Herbst, Tristan T1 - Stoffkreislauf im Mauerwerksbau - Nachhaltigkeitsanalyse für das Mauerwerksrecycling / Schlussbericht zum IGF-Vorhaben 17022 N N2 - In Deutschland fallen mittelfristig erhebliche Mengen von Mauerwerkbruch an. Aus dem jährlichen Bauschuttanfall und den Produktionszahlen von Wandbausteinen lassen sich die Mengen an Mauerwerksrestmassen ableiten, die als Rückbaumaterial bei Abriss-, Umbau und Sanierungsarbeiten in Deutschland anfallen werden. Hiernach ist pro Jahr mit bis zu 10 Millionen Tonnen heute vornehmlich heterogen anfallendem Mauerwerkbruch zu rechnen [1a]. Im Sinne einer nachhaltigen Kreislaufwirtschaft sind diese Restmassen zukünftig einem möglichst hochwertigen Recycling zuzuführen. In diesem Spannungsfeld führt die deutsche Mauersteinindustrie das breit aufgestellte gemeinschaftliche Forschungsprojekt "SIM Stoffkreislauf im Mauerwerksbau" durch. In insgesamt acht mauersteinübergreifenden IGFForschungsvorhaben wurden und werden technisch orientierte Lösungsmöglichkeiten für das Recycling von Mauerwerk erarbeitet und Anwendungsbereiche für Mauerwerksrestmassen aufgezeigt. Eine grundsätzliche Entscheidung über die Eignung von Mauerwerksrestmassen für bestimmte Recyclingwege kann es letztlich nicht geben. Es wird immer eine Einzelfallentscheidung bleiben, die wesentlich durch komplexe technische sowie ökologische und ökonomische Randbedingungen geprägt wird. Vor diesem Hintergrund wurde im Rahmen des IGF-Forschungsvorhabens 17022 N der Forschungsvereinigung Porenbetonindustrie e.V., Berlin die Nachhaltigkeit verschiedener Recyclingoptionen für Mauerwerkbruch ganzheitlich untersucht und bewertet. Unter Einbeziehung der Hauptwandbausteinarten Ziegel, Kalksandstein, Porenbeton und Leichtbeton wurden dabei material- und verfahrenstechnische sowie ökologische, ökonomische und soziale Aspekte berücksichtigt. Auf Grundlage der gewonnenen Erkenntnisse wurde ein EDV-gestütztes Analysetool (Web-Tool) zur Nachhaltigkeitsbewertung für das Mauerwerksrecycling entwickelt. Mit dem Web-Tool sollen Anwender (Planer, Architekten, Recycler) die Möglichkeit erhalten, für verschiedene Untersuchungsfälle unter Einbeziehung regional und sachlich bedingter Parameter, wie Materialqualität, Stoffmengen, Logistik, Aufbereitungstechnik, Anwendungsbereiche, Kosten und Erlöse, objektspezifische Aussagen zur Nachhaltigkeit treffen zu können. Auf diesem Wege können im Sinne der aktuellen gesetzlichen Vorgaben nachhaltige Stoffkreisläufe im Mauerwerksbau geschlossen und somit letztlich die Deponierung von Mauerwerksrestmassen vermieden werden. Alle vier Wandbaustoffarten haben sich im Rahmen des Forschungsvorhabens als recyclingfähig und hinsichtlich der Nachhaltigkeit als gleichwertig erwiesen. Das Ziel des Vorhabens wurde damit erreicht. KW - Nachhaltigkeit KW - Mauerwerkbruch KW - Ganzheitlichkeit PY - 2013 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-288572 SP - 1 EP - 182 PB - Bundesanstalt für Materialforschung und -prüfung (BAM) CY - Berlin AN - OPUS4-28857 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schwarz, G. A1 - Müller, Larissa A1 - Beck, S. A1 - Linscheid, M.W. T1 - DOTA based metal labels for protein quantification: a review N2 - Today, quantitative data play a pivotal role in the understanding of biological processes. This is particularly true for the proteome: protein quantification always follows protein identification. To obtain useful and reliable quantitative data, rather sophisticated strategies using electrospray and MALDI mass spectrometry have been developed, which allow relative and sometimes even absolute quantification. All of those strategies have merits and limitations. In order to overcome some of these limits, methods based on the reliable and sensitive detection and quantification of heavy metals present in proteins using inductively coupled plasma (ICP)-MS have been reported. With specific labels carrying heavy metals, the applicability of ICP-MS has been extended to almost every protein. One of such covalently bound metal tags, allowing the quantification of low abundant proteins, uses 1,4,7,10-tetraazacyclododecane N,N',N'',N''-tetraacetic acid (DOTA) chelate complexes carrying lanthanides as the metal core. In this review the scope and limitations of peptide and protein quantification will be addressed. The metal tags do not only provide low detection limits, but also due to the large number of different lanthanides and lanthanide isotopes, multiplexing capabilities and previously unknown accuracy based on inherently possible isotope dilution methods came into reach. The developed workflows, including electrophoretic and chromatographic separation and preconcentration techniques, will be addressed to allow a comparison with already established procedures. KW - Protein quantification KW - ICP-MS KW - DOTA KW - Labeling PY - 2014 DO - https://doi.org/10.1039/c3ja50277e SN - 0267-9477 SN - 1364-5544 VL - 29 IS - 2 SP - 221 EP - 233 PB - Royal Society of Chemistry CY - London AN - OPUS4-30730 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Thomsen-Schmidt, P. A1 - Hasche, K. A1 - Ulm, G. A1 - Herrmann, K. A1 - Krumrey, M. A1 - Ade, G. A1 - Stümpel, J. A1 - Busch, I. A1 - Schädlich, S. A1 - Schindler, A. A1 - Frank, W. A1 - Hirsch, D. A1 - Procop, Mathias A1 - Beck, Uwe T1 - Realisation and metrological characterisation of thickness standards below 100 nm N2 - High-accuracy film thickness measurements in the range below 100 nm can be made by various complex methods like spectral ellipsometry (SE), scanning force microscopy (SFM), grazing incidence X-ray reflectometry (GIXR), or X-ray fluorescence analysis (XRF). The measurement results achieved with these methods are based on different interactions between the film and the probe. A key question in nanotechnology is how to achieve consistent results on a level of uncertainty below one nanometre with different techniques. Two different types of thickness standards are realised. Metal film standards for X-ray techniques in the thickness range 10 to 50 nm are calibrated by GIXR with monochromatised synchrotron radiation of 8048 eV. The results obtained at four different facilities show excellent agreement. SiO2 on Si standards for SE and SFM in the thickness range 6 to 1000 nm are calibrated by GIXR with monochromatised synchrotron radiation of 1841 eV and with a metrological SFM. Consistent results within the combined uncertainties are obtained with the two methods. Surfaces and interfaces of both types of standards are additionally investigated by transmission electron microscopy (TEM). PY - 2004 DO - https://doi.org/10.1007/s00339-003-2273-7 SN - 0947-8396 VL - 78 IS - 5 SP - 645 EP - 649 PB - Springer CY - Berlin AN - OPUS4-17195 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hönig, D. A1 - Schneider, S. A1 - Domnick, R. A1 - Belzner, M. A1 - Beck, Uwe A1 - Hertwig, Andreas A1 - Stephanowitz, Ralph A1 - Weise, Matthias ED - Uhlmann, E. T1 - Ellipsometrische Codierung & Fabry-Perot Schichtsysteme mit offenen, versteckten und forensischen Merkmalen zur Produkt-Authentifizierung T2 - 3. Internationaler Kongress - Sichere Identität CY - Berlin, Deutschland DA - 2011-04-05 KW - Ellipsometric encoding KW - Fabry-Perot layer stacks KW - Product authentification PY - 2011 SP - 1 EP - 4(?) CY - Berlin AN - OPUS4-23306 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Cobet, C. A1 - Wollschläger, Nicole A1 - Esser, N. A1 - Richter, W. A1 - Baudach, Steffen A1 - Beck, Uwe A1 - Männ, Marion A1 - Brunn, S. A1 - Gruska, B. A1 - Richter, U. T1 - VUV-XUV-Ellipsometrie mit Synchrotronstrahlung T2 - 2. Workshop Ellipsometrie CY - Berlin, Deutschland DA - 2002-02-18 PY - 2002 AN - OPUS4-2282 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Hasche, K. A1 - Ulm, G. A1 - Herrmann, K. A1 - Krumrey, M. A1 - Ade, G. A1 - Sümpel, J. A1 - Busch, I. A1 - Thomsen-Schmidt, P. A1 - Schädlich, S. A1 - Schindler, A. A1 - Frank, W. A1 - Procop, Mathias A1 - Beck, Uwe T1 - About the calibration of thickness standards on the nanometer scale T2 - 3rd International EUSPEN conference ; 3rd International conference. European Society for Precision Engineering and Nanotechnology ; 4th General meeting. European Society for Precision Engineering and Nanotechnology CY - Eindhoven, The Netherlands DA - 2002-05-26 PY - 2002 SN - 90-386-2883-8 SP - 1 EP - 5 CY - Eindhoven AN - OPUS4-2283 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hasche, K. A1 - Herrmann, K. A1 - Thomsen-Schmidt, P. A1 - Krumrey, M. A1 - Ulm, G. A1 - Ade, G. A1 - Pohlenz, F. A1 - Stümpel, J. A1 - Busch, I. A1 - Schädlich, S. A1 - Frank, W. A1 - Hirsch, D. A1 - Schindler, A. A1 - Procop, Mathias A1 - Beck, Uwe T1 - Ein Beitrag zu kalibrierten Nanometerschichten für unterschiedliche Anwendungsbereiche N2 - Nanotechnologien werden gegenwärtig als leistungsfähige Oberflächentechniken in erheblichem Umfange industriell genutzt. Dabei spielen dünne Schichten und deren Kenndaten eine wesentliche Rolle, z.B. als Röntgenspiegel oder optische und magnetooptische Datenträger. Die Schichtdicke zählt hierbei zu den technologisch wichtigen Parametern. Abgeleitet von Anwenderinteressen, werden für die Röntgenreflektometrie (XRR bzw. GIXR), Elektronenstrahl-Mikroanalyse (EPMA) und Röntgenfluoreszenzanalyse (XRF) einerseits und die Ellipsometrie andererseits zugeschnittene Schichtdickenmaßverkörperungen (SDM) entwickelt, gefertigt und untersucht. Das Ziel ist die Bereitstellung praxistauglicher, kalibrierter SDM, im weiteren Schichtdickennormale (SDN) genannt. SDN sind Maßverkörperungen, für die der Schichtdickenwert mit einer definierten Messunsicherheit bekannt und auf ein metrologisch anerkanntes Längennormal zurückgeführt ist. Berichtet wird über die Herstellung und messtechnische Charakterisierung der beiden spezifischen Varianten von Maßverkörperungen. T2 - 47. Internationales Wissenschaftliches Kolloquium. Technische Universität Ilmenau ; Herbstkonferenz der Gesellschaft für Arbeitswissenschaft ; 6. Workshop Multimedia für Bildung und Wirtschaft CY - Ilmenau, Deutschland DA - 2002-09-23 PY - 2002 UR - http://publica.fraunhofer.de/documents/N-14872.html VL - 47 SP - 568 EP - 569 PB - Techn. Univ. CY - Ilmenau AN - OPUS4-2284 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Koenders, L. A1 - Hasche, K. A1 - Ulm, G. A1 - Krumrey, M. A1 - Ade, G. A1 - Stümpel, J. A1 - Busch, I. A1 - Thomsen-Schmidt, P. A1 - Schädlich, S. A1 - Schindler, A. A1 - Frank, W. A1 - Beck, Uwe A1 - Procop, Mathias T1 - Über die metrologische Charakterisierung von Schichtdicken Standards im Nanometerbereich T2 - 12th Applied Surface Analysis Workshop ; AOFA 12 CY - --- DA - 2002-09-15 PY - 2002 AN - OPUS4-2285 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -