In addition to using these QC samples as an integral component of the batch correction algorithm (above) as well as to assess the analytical precision of every peak within the dataset (above), here we also used the QC samples for the multivariate quality assessment of the final dataset. This...
Then, the structures obtained were used as templates to generate the radicals, ion radicals, and ions needed to determine the reactivity indices at the same level of theory. The findings were compared to the reference system results or, if available, experimental data. We were able to find ...
Then, the structures obtained were used as templates to generate the radicals, ion radicals, and ions needed to determine the reactivity indices at the same level of theory. The findings were compared to the reference system results or, if available, experimental data. We were able to find ...