Table 2.
UniDec deconvolution parameters used in this method
| Setting | Value | Notes |
|---|---|---|
| Data Processing | ||
| m/z range | 1,000–8,000 | Adjusted to the peak range in each spectrum. |
| Normalize Data | On | |
| Data Bin | Nonlinear, 0 | |
| UniDec Parameters | ||
| Charge Range | 1–60 | These ranges can be narrowed to be targeted for a known species mass range in a low-complexity spectrum. |
| Mass Range | 5,000–300,000 | |
| Sample Mass Every (Da) | 1 | Decrease based on resolution and desired mass accuracy. |
| Peak FWHM (Th) | 0.85 | |
| Peak Shape Function | Gaussian | |
| Beta | 0 | Adjusted to 50 for spectra with broad peaks. |
| Charge Smooth Width | 1 | |
| Point Smooth Width | 1 | Adjusted to 100 for spectra with broad peaks. |
| Mass Smooth Width | 0 | |
| Maximum # of Iterations | 100 | |
| m/z to Mass Transform | Smart | |
| Adduct Mass (Da) | 1.007276467 | The charge carrier (proton) in positive mode ESI. |
| Manual Mode | Off | Manual mode turned on to assign the +29 and +36 peaks in the POP5·RPP30 sample. |
| Native Charge Offset Range | +/− 1000 | |
| Peak Selection and Plotting | Adjusted to label peaks in the mass spectra. | |