Table 7.
Compound Discoverer workflow parameters
| Parameter | Value (lipidomics method) | Value (HILIC method) |
|---|---|---|
| Mass tolerance (Detect Compounds) [ppm] | 5 | 5 |
| Minimum peak intensity | 100000 | 50000 |
| Min. # Scans per Peak | 5 | 5 |
| Use Most Intense Isotope Only | True | True |
| Chromatographic S/N threshold | 1.5 | 1.5 |
| Max. Peak Width [min] | 0.5 | 0.5 |
| Use Peak Quality for Isotope Grouping | True | True |
| Filter out Features with Bad Peaks Only | True | True |
| Remove Potentially False Positive Isotopes | True | True |
| Ions | [M + H]+1, [M-H]-1, [M + NH4]+1, [M-H+HAc]-1, [M + H-H2O]+1, [M-H-H2O]-1, [M+Na]+1 | [M-H]-1, [M-H+HAc]-1, [M-H-H2O]-1 |
| Base Ions | [M + H]+1, [M-H]+1 | [M + H]+1, [M-H]+1 |
| Detect Persistent Background Ions | True | True |
| Area Integration | Most Common Ion | Most Common Ion |
| RT Tolerance [min] | 0.2 | 0.2 |
| Search Algorithm/Identity Search | HighChem HighRes | HighChem HighRes |
| Match Factor Threshold | 60 | 60 |
| Databases search | LipidBlast (v6.8), mzCloud | FiehnHILIC database, mzCloud |