CFN and CFO are the most promising SF alternatives as eco-friendly insulating gaseous mediums in electrical engineering. It is necessary to clarify their electrical stability and decomposition mechanisms. In this work, we first introduced our experimental results for decomposition products of CFN/CO and CFO/synthetic air mixtures under partial discharge and spark discharge conditions.
View Article and Find Full Text PDFJ Am Soc Mass Spectrom
December 2022
Analysis and validation of a mass spectrometry (MS) experiment are usually performed by comparison to reference spectra. However, if references are missing, measured spectra cannot be properly matched. To close this gap, the Quantum Chemical Mass Spectrometry (QCxMS) program has been developed.
View Article and Find Full Text PDFIn organic mass spectrometry, fragment ions provide important information on the analyte as a central part of its structure elucidation. With increasing molecular size and possible protonation sites, the potential energy surface (PES) of the analyte can become very complex, which results in a large number of possible fragmentation patterns. Quantum chemical (QC) calculations can help here, enabling the fast calculation of the PES and thus enhancing the mass spectrometry-based structure elucidation processes.
View Article and Find Full Text PDFJ Am Soc Mass Spectrom
July 2021
Mass spectrometry (MS) is a powerful tool in chemical research and substance identification. For the computational modeling of electron ionization MS, we have developed the quantum-chemical electron ionization mass spectra (QCEIMS) program. Here, we present an extension of QCEIMS to calculate collision-induced dissociation (CID) spectra.
View Article and Find Full Text PDFOrganic pollutants can be identified by comparing their electron ionization (EI) mass spectra with those in libraries or obtained from authentic standards. Nevertheless, libraries are incomplete; standards may be unavailable or too costly, or their synthesis may be too time-consuming. This study evaluates the performance of quantum chemical electron ionization mass spectrometry (QCEIMS) vis-à-vis competitive fragmentation modeling (CFM) for suspect screening and unknown identification.
View Article and Find Full Text PDFIn this work, we have tested two different extended tight-binding methods in the framework of the quantum chemistry electron ionization mass spectrometry (QCEIMS) program to calculate electron ionization mass spectra. The QCEIMS approach provides reasonable, first-principles computed spectra, which can be directly compared to experiment. Furthermore, it provides detailed insight into the reaction mechanisms of mass spectrometry experiments.
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