Table 3.
Parameters used in MZmine for Ginkgo biloba LC-HRMS datasets A and B
| MZmine Parameters | LC-MS1 setting |
|---|---|
| Mass Detection | |
| Noise level | *1×107 |
| Chromatogram Builder | |
| Type of scans | MS level 1 |
| Minimum time span | 0.15 min |
| Minimum height | 1×107 |
| m/z tolerance | 0.005 m/z or 10 ppm |
| Chromatogram Deconvolution | |
| Algorithm | Local minima search |
| Chromatographic threshold | 10% |
| Minimum retention time range | 0.1 Min |
| Minimum relative height | 10% |
| Minimum absolute height | *1×107 |
| Minimum ratio of peak top/edge | 1 |
| Peak duration range | 0–10 min |
| Isotopic Peaks Grouper | |
| m/z tolerance | 0.005 m/z or 10.0 ppm |
| Retention time tolerance | 0.1 absolute min |
| Maximum charge | 1 |
| Representative Isotope | Most intense |
| Join Aligner | |
| m/z tolerance | 0.005 to 10.0 ppm |
| Weight for m/z | 20 |
| Retention time tolerance | 0.1 absolute min |
| Weight for RT | 20 |
| Peak finder | |
| Intensity tolerance | 100.0% |
| m/z tolerance | 0.005 m/z or 10.0 ppm |
| Retention time tolerance | 0.1 absolute min |
| Same RT and m/z range gap filler | |
| m/z tolerance | 0.005 m/z or 10.0 ppm |
| Targeted Peak Detection | |
| Peak list file | Select Targeted peak list created |
| Intensity tolerance | 100.0% |
| Noise level | *1×107 |
| m/z tolerance | 0.005 m/z or 10.0 ppm |
| Retention time tolerance | 0.1 absolute min |
| Peak List Rows Filter | 0.0000 to 80.0000 |
| m/z range | Remove rows that match all criteria |
| Keep or Remove rows | |
| Duplicate Peak Filter | |
| Algorithm | NEW AVERAGE |
| m/z tolerance | 0.005 m/z or 10.0 ppm |
| RT Tolerance | 0.1 absolute min |
*
dataset A both modes: 1×107; dataset B negative ion mode: 5×107; and dataset B positive ion mode: 2×107