Table 3.
Pre-screening results of Shinyscreen for the HILIC-HRMS data acquired in positive and negative ionization modes. Features with an acceptable MS1/MS2 alignment underwent annotation with MetFrag-PCLite and SIRIUS CSI:FingerID
| HILIC, positive ionization | Processed features | HILIC, negative ionization | ||
|---|---|---|---|---|
| D48 | SF | D48 | SF | |
| 1115 | 908 | Retained features | 1004 | 705 |
| 110 | 106 | Level 2A MS-DIAL | 83 | 95 |
| 1005 | 802 | Retained features (without level 2A MS-DIAL) | 921 | 610 |
| 286 | 264 | MS1/MS2 alignment | 214 | 215 |
| 28.5% | 32.9% | MS1/MS2 alignment (% vs. retained features) | 23.2% | 35.2% |