Publications
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Improving the IR spectra alignment algorithm with spectra deconvolution and combination with Raman or VCD spectroscopy University of Antwerp
The relative stereochemistry of organic molecules can be determined by comparing theoretical and experimental infrared (IR) spectra of all isomers and assessing the best match. For this purpose, we have recently developed the IR spectra alignment (IRSA) algorithm for automated optimal alignment. IRSA provides a set of quantitative metrics to identify the candidate structure that agrees best with the experimental spectrum. While the correct ...
R Shiny App for the Automated Deconvolution of NMR Spectra to Quantify the Solid-State Forms of Pharmaceutical Mixtures Hasselt University
Bioavailability and chemical stability are important characteristics of drug products that are strongly affected by the solid-state structure of the active pharmaceutical ingredient (API). In pharmaceutical development and quality control activities, solid-state NMR (ssNMR) has proved to be an excellent tool for the detection and accurate quantification of undesired solid-state forms. To obtain correct quantitative outcomes, the resulting ...
Least-Squares Deconvolution based analysis of stellar spectra KU Leuven
In recent years, astronomical photometry has been revolutionised by space missions such as MOST, CoRoT and Kepler. However, despite this progress, high-quality spectroscopy is still required as well. Unfortunately, high-resolution spectra can only be obtained using ground-based telescopes, and since many interesting targets are rather faint, the spectra often have a relatively low S/N. Consequently, we have developed an algorithm based on the ...
Deconvolution of core electron energy loss spectra University of Antwerp
Different deconvolution methods for removing multiple scattering and instrumental broadening from core loss electron energy loss spectra are compared with special attention to the artefacts they introduce. The Gaussian modifier method, Wiener filter, maximum entropy, and model based methods are described. Their performance is compared on virtual spectra where the true single scattering distribution is known. A test on experimental spectra ...
Miniaturized cost-effective broadband spectrometer employing a deconvolution reconstruction algorithm for resolution enhancement Vrije Universiteit Brussel
We demonstrate a miniaturized broadband spectrometer employing a reconstruction algorithm for resolution enhancement. We use an opto-digital co-design approach, by firstly designing an optical system with certain residual aberrations and then correcting these aberrations with a digital algorithm. The proposed optical design provides an optical resolution less than 1.7 nm in the VIS-channel (400-790 nm) and less than 3.4 nm in the NIR-channel ...
Denoising spectroscopic data by means of the improved least-squares deconvolution method KU Leuven
Context. The MOST, CoRoT, and Kepler space missions have led to the discovery of a large number of intriguing, and in some cases unique, objects among which are pulsating stars, stars hosting exoplanets, binaries, etc. Although the space missions have delivered photometric data of unprecedented quality, these data are lacking any spectral information and we are still in need of ground-based spectroscopic and/or multicolour photometric follow-up ...
Implementing a multivariate curve resolution method optimized by alternating least square (MCR-ALS) to deconvolute overlapping spectral polymer signals in SEC-DAD separations Ghent University
Peaks eluting from a size exclusion separation are often not completely baseline-separated, due to the inherent polydispersity of the polymer and low efficiency of the separation mechanism. Chemometrical deconvolution provides the possibility of calculating the contribution of each peak separately from the recorded spectrum1. Herefore, an in house developed MATLAB script dis-criminates between the different compounds based on their difference in ...
Implementing a multivariate curve resolution method optimized by alternating least square (MCR-ALS) to deconvolute overlapping spectral polymer signals in SEC-DAD separations Ghent University
Peaks eluting from a size exclusion separation are often not completely baseline-separated, due to the inherent polydispersity of the polymer and low efficiency of the separation mechanism. Chemometrical deconvolution provides the possibility of calculating the contribution of each peak separately from the recorded spectrum1. Herefore, an in house developed MATLAB script dis-criminates between the different compounds based on their difference in ...
Magnetic-Field-Assisted Spectral Decomposition and Imaging of Charge States of N-V Centers in Diamond Interuniversity Microelectronics Centre Hasselt University
With the advent of quantum technology, nitrogen vacancy (N -V) centers in diamond turn out to be a frontier that provides an efficient platform for quantum computation, communication, and sensing applications. Due to the coupled spin-charge dynamics of the N -V system, knowledge of N -V charge -state dynamics can help to formulate efficient spin-control sequences strategically. Here, we report two spectroscopy-based deconvolution methods to ...