Upon the analysis of the Scores and Loadings plots (See Fig S5 and), Bi5 + was identified as the best primary ion to measure high yields of large clusters and oxides. Therefore, the following results will only use data from the analysis performed with Bi5 + . However, at higher m/z values, the lower signal-to-noise ratio leads to a decrease of the quality of the fit, as illustrated in Figure . In the 650 to 1550 m/z range, the overall alignment between observed and computed spectra (Figure ) suggests the model is capturing the major peaks, but discrepancies are noticeable in certain regions. The breakdown of individual isotopic contributions (Figure ) is significantly more complicated, with many overlapping distributions, which makes asserting the fit quality difficult. Despite the imperfection of the fit, it has been chosen to use the values of the calculated abundances (𝒙 ̃) along all m/z values for all the analyses in the following sections of this paper. The lower precision of calculated abundances at high m/z values was verified to have a negligible impact on the final results, due to the low intensity of these signals, as compared to the intensity at lower m/z.