Table 3.
Parameter settings for MS-DIAL
| Section | Parameter | Value |
|---|---|---|
| Data collection | MS1 mass tolerance | 0.01 Da |
| MS2 mass tolerance | 0.05 Da | |
| RT begin | 2 min | |
| RT end | 17 min | |
| Mass range begin to end (MS1) | 200–1000 Da | |
| Mass range begin to end (MS2) | 100–1000 Da | |
| Number of threads | 1 | |
| Peak detection | Minimum peak height | 1000 and 700 amplitudes for positive and negative ion mode, respectively |
| Mass slice width | 0.1 Da | |
| Smoothing method | Linear weighted moving average | |
| Smoothing level | 3 scans | |
| Minimum peak width | 10 scans | |
| Adduct | Adduct ion setting | [M+H]+, [M+NH4]+, [M+Na]+ [M+H−H2O]+ for positive ion mode; [M−H]−, [M−H2O−H]−, [M+FA−H]− for negative ion mode |
| Identification | Retention time tolerance | 100 min |
| MS1 mass tolerance | 0.01 Da | |
| MS2 mass tolerance | 0.05 Da | |
| Identification score cutoff | 30% | |
| Retention time for scoring | False | |
| Retention time for filtering | False | |
| Alignment | Retention time tolerance | 0.15 min |
| MS1 mass tolerance | 0.01 Da | |
| Retention time factor | 0.5 | |
| MS1 factor | 0.5 | |
| Peak count filter | 30% | |
| N% detected in at least one group | 30% | |
| Remove features based on blank information | TRUE | |
| Sample max/blank average | 5-fold | |
| Gap filling by compulsion | TRUE |