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The spectroscopic quantification of mixture compositions usually requires pure compounds and mixtures of known compositions for calibration. Since they are not always available, methods to fill such gaps have evolved, which are, however, not generally applicable. Therefore, calibration can be extremely challenging, especially when multiple unstable species, for example, intermediates, exist in a system. This study presents a new calibration approach that uses ab initio molecular dynamics (AIMD)-simulated spectra to set up and calibrate mo
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