Several studies evaluate the performance of the QCxMS package and related SQM methods across multiple compound categories (Table ). These include small datasets of (i) or-ganic and inorganic small molecules used for method development validations , (ii) a restricted set of pollutants consisting of 27 halogenated compounds and 8 organophosphorus flame retardants (ODTs) and (iii) purines and pyrimidines . Notably, QCxMS has been recently applied to two larger datasets consisting of (iv) 451 small organic molecules 20 and (v) 816 trimethylsilylated analytes . and Si atoms and molecular weight ≤ 400 dalton (Da). Notably, previous studies do not compare the predicted spectra against experimental high-resolution spectra acquired from analytical standards but against low-resolution commercial libraries, limiting the assessment of predictive accuracy.