TABLE 3.
MZmine 2.53 parameters
| Parameter | Value |
|---|---|
| MS1 | |
| Retention time (min) | 0–7.5 |
| Noise level | 5E5 |
| MS² | |
| Retention time (min) | 0–7.5 |
| Noise level | 1E3 |
| Chromatogram builder | |
| Mass list | Masses |
| Minimum time span (min) | 0.01 |
| Minimum height | 1.5E6 |
| m/z Tolerance (ppm) | 10.0 |
| Chromatogram deconvolution | |
| Algorithm | Baseline cutoff |
| m/z Range for MS² scan pairing (Da) | 0.001 |
| RT range for MS² Scan pairing (min) | 0.2 |
| Minimum peak height | 1.5E6 |
| Peak duration range (min) | 0–3.5 |
| Baseline level | 5E5 |
| Deisotoping | |
| m/z tolerance (ppm) | 10.0 |
| Retention time tolerance (min) | 0.5 |
| Monotonic shape | Yes |
| Maximum charge | 3 |
| Representative isotope | Most intense |
| Alignment | |
| m/z Tolerance (ppm) | 10.0 |
| Weight for m/z | 1 |
| Weight for retention time | 1 |
| Retention time tolerance (min) | 0.5 |
| Row filtering | |
| Minimum peaks in a row | 3 |
| Retention time (min) | 0.2–6.5 |
| Keep only peaks with MS² scans | Yes |
| Reset peak no. ID | Yes |