TY - GEN A1 - Bernstein, Michael A1 - Diehl, Bernd W. K. A1 - Holzgrabe, Ulrike A1 - Maiwald, Michael A1 - Meyer, Klas A1 - Monakhova, Yulia A1 - Schönberger, Torsten T1 - qNMR - The handbook N2 - Quantitative NMR (qNMR) has been around for a long time, but also has great potential to solve future problems in any quantitative analysis. As a primary method, it differs fundamentally from chromatographic methods: it is better described as a quantum mechanical balance. Succesful implementation of qNMR requires certain attention to detail. "qNMR - the handbook" is intended to be a guide for analysts to help understand the fundamental principles of NMR and the significant points relating to its implementation for quantitation. Regulatory considerations of qNMR adoption are explained. NMR fundamentals are explained to provide understanding. Together with many useful examples, the book is a compelling addition to the laboratory's reference library, providing all the tools that any practitioner should know to successfully implement qNMR. The authors are qNMR pioneers and come from a variety of backgrounds including business, government and academia. KW - Quantitative NMR spectroscopy KW - NMR spectroscopy KW - Handbook KW - qNMR PY - 2023 SN - 978-3-7568-7891-8 SN - 978-3-7583-8050-1 SP - 1 EP - 302 PB - BoD – Books on Demand CY - Norderstedt AN - OPUS4-59839 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Meyer, Klas T1 - NMR Spectroscopy as a PAT tool: Field integration of a laboratory instrument N2 - Companies of chemical industry find themselves more often in a rapidly changing environment, e.g., due to variability of raw material quality or energy costs and efficiency. Process optimization and new process concepts become more and more important. Flexible and modular chemical plants can produce various high-quality products using multi-purpose equipment with short downtimes between campaigns and reduce time to market for new products. Intensified continuous production plants allow for difficult to produce compounds like exothermic reactions with high heat dissipation. Highly automated chemical process monitoring along with real-time quality control are prerequisites to such concepts and, thus, should be based on chemical information. A commercially available benchtop NMR spectrometer was integrated to the full requirements of an automated chemical production environment such as explosion safety, field communication, and robust evaluation of sensor data. Field studies in modular and conventional production plant setups show promising results gaining process knowledge for further optimization. NMR spectroscopy appeared as preeminent online analytical method and allows using a modular data analysis approach, which can even serve as reliable reference method for further calibration-dependent PAT applications (e.g., NIR or Raman spectroscopy). Based on experiences from earlier field studies an improved field enclosure setup was developed and built, including the option of a secondary analytical method (e.g., optical spectroscopy). Integrated control systems allow for a flexible implementation based on the available automation infrastructure at the chemical plant or pilot plant setup. In the future, modular interconnecting “smart” PAT systems and process equipment have the potential speed up the setup of production equipment for chemicals and pharmaceuticals and therefore help to reduce the time-to-market. T2 - Practical Applications of NMR in Industry Conference (PANIC) CY - Rockville, MD, USA DA - 19.05.2025 KW - Compact NMR spectroscopy KW - Process Analytical Technology KW - Field Integration KW - qNMR PY - 2025 AN - OPUS4-63193 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Maiwald, Michael A1 - Meyer, Klas T1 - Laboratory accreditation as a reliable indicator of technical competence for testing, calibration and measurement organizations – An introduction to ISO/IEC 17025 using the example of qNMR spectroscopy N2 - ISO/IEC 17025 is the worldwide quality standard for testing and calibration laboratories. It is the basis for accreditation by an accreditation body. The current version was published in 2018. Implementing ISO/IEC 17025 as part of laboratory quality initiatives offers both laboratory and business benefits, such as expanding the potential customer base for testing and/or calibration, increasing the reputation and image of the laboratory at national and international level, continuous improvement of the data quality and the effectiveness of the laboratory or creation of a good basis for most other quality systems in the laboratory sector, such as GxP. The main difference between a proper approach to analysis and a formal accreditation is shown in a targeted documentation, especially on the qualification of the personnel, the test equipment and the validation of the analytical methods. Using quantitative NMR spectroscopy as an example, it is shown how accreditation can be carried out and what documentation is required. In our case, we have described the procedure in an SOP ("Determination of the quantitative composition of simple mixtures of structurally known compounds with 1H-NMR spectroscopy") and supported it with a modular system of organizational and equipment SOPs. The special feature is that the accredited method is independent for the choice of the analyte and the matrix and therefore it is possible to operate with a single validated method. In our case, we have proposed three quality levels ("leagues") with different levels of analytical effort, which differ in their measurement uncertainty, in order to simplify the workflow and analysis design. T2 - 9th Annual Practical Applications of NMR in Industry Conference (PANIC) CY - Online meeting DA - 17.10.2021 KW - Quantitative NMR Spectroscopy KW - qNMR KW - Accreditation KW - ISO 17025 KW - ISO/IEC 17025 KW - PANIC PY - 2021 AN - OPUS4-53564 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -