Monitoring chemical reactions is the key to chemical process control. Today, mainly optical online methods are applied, which are calibration intensive. NMR spectroscopy has a high potential for direct loop process control while exhibiting short set-up times. Compact NMR instruments make NMR spectroscopy accessible in industrial and harsh environments for advanced process monitoring and control.
Within the European Union’s Research Project CONSENS (Integrated CONtrol and SENsing, www.consens-spire.eu) by development and integration of a smart NMR module for process monitoring was designed and delivers online spectra of various reactions. The presented NMR module is provided in an explosion proof housing of 57 x 57 x 85 cm module size and involves a compact spectrometer together with an acquisition unit and a programmable logic controller for automated data preparation (phasing, baseline correction), and evaluation.
For reaction monitoring and process control using NMR instruments after acquisition of the FID the data needs to be corrected in real-time for common effects using fast interfaces and automated methods.
When it comes to NMR data evaluation under industrial process conditions, the shape of signals can change drastically due to nonlinear effects. Additionally, the multiplet structure becomes more dominant because of the comparably low-field strengths which results in overlapping of multiple signals. However, the structural and quantitative information is still present but needs to be extracted by applying predictive models.
We present a range of approaches for the automated spectra analysis moving from statistical approach, (i.e., Partial Least Squares Regression) to physically motivated spectral models (i.e., Indirect Hard Modelling and Quantum Mechanical calculations). By using the benefits of traditional qNMR experiments data analysis models can meet the demands of the PAT community (Process Analytical Technology) regarding low calibration effort/calibration free methods, fast adaptions for new reactants, or derivatives and robust automation schemes.
This paper addresses the computation of dispersion curves and mode shapes of elastic guided waves in axisymmetric waveguides. The approach is based on a Scaled Boundary Finite Element formulation, that has previously been presented for plate structures and general three-dimensional waveguides with complex cross-section. The formulation leads to a Hamiltonian eigenvalue problem for the computation of wavenumbers and displacement amplitudes, that can be solved very efficiently. In the axisymmetric representation, only the radial direction in a cylindrical coordinate system has to be discretized, while the circumferential direction as well as the direction of propagation are described analytically. It is demonstrated, how the computational costs can drastically be reduced by employing spectral elements of extremely high order. Additionally, an alternative formulation is presented, that leads to real coefficient matrices. It is discussed, how these two approaches affect the computational efficiency, depending on the elasticity matrix. In the case of solid cylinders, the singularity of the governing equations that occurs in the center of the cross-section is avoided by changing the quadrature scheme. Numerical examples show the applicability of the approach to homogeneous as well as layered structures with isotropic or anisotropic material behavior.
In this paper we propose an algorithm to compute specific parts of the dispersion curves for elastic waveguides. The formulation is based on an axisymmetric representation of the Scaled Boundary Finite Element Method, where the wavenumbers of propagating modes are obtained as solutions of a Hamiltonian eigenvalue problem. The novel solution procedure involves tracing selected modes over a given frequency range and computing the corresponding solutions by means of inverse iteration. The resulting algorithm is applied in the context of material characterization, where the efficiency of the computation is crucial.