Table 1.
Workflow for optimizing and carrying out GC × GC–MS data processing
| Task | Samples | Analyst time (h) | Computer time (h) |
|---|---|---|---|
| 1. Optimize processing method (peak width, smoothing, match required to combine 2D peaks from one entry) | 5 QCs | 8 | 20 |
| 2. Processing for construction of target table | 1 QC | 0 | 1 |
| 3. Construction target table (removing artifacts from, i.e. solvent and reagents) | 1 QC | 1 | 0 |
| 4. Find targets from GC–MS in GC × GC–MS target table | 1 QC | 16 | 0 |
| 5. Processing of samples using constructed target table | 29 (all) | 0 | 40 |
| 6. Copy data to spreadsheet | 29 (all) | 1 | 0 |
| 7. Removing entries with too many blanks | 29 (all) | 1 | 0 |
| 8. Assigning peaks of remaining blank valuesa | 29 (all) | 20 | 0 |
| Total time required | 29 (all) | 47 | 61 |
aReprocessing of all the data with a low match factor (200) takes about 20 h of extra computer time