Table 1.
Algorithm experimental design and peak identification results with a sample containing only the target compounds. The peaks listed in Tests 1–3 are generated from Chrom7; the peaks listed in Tests 4–6 are generated from Chrom8. An asterisk “*” denotes peak misidentification.
| (A) | |||||||||||||||||
| Test data generated from Chrom7 | Test 1 | Retention time (s) | 13.8 | 19 | 33.5 | 43.7 | 85.6 | 108.5 | 115 | 183.6 | 213.3 | 412.7 | 616 | ||||
| Compound ID | 1 | 2 | 4 | 5 | 7 | 9 | 10 | 12 | 14 | 17 | 20 | ||||||
| Ranking | MSR | Accuracy | Individual peak identification result | ||||||||||||||
| 1st | 0.57 | 100% | 1 | 2 | 4 | 5 | 7 | 9 | 10 | 12 | 14 | 17 | 20 | ||||
| 2nd | 0.71 | 100% | 1 | 2 | 4 | 5 | 7 | 9 | 10 | 12 | 14 | 17 | 20 | ||||
| 3rd | 0.91 | 100% | 1 | 2 | 4 | 5 | 7 | 9 | 10 | 12 | 14 | 17 | 20 | ||||
| 4th | 2.2 | 90.9% | 1 | 3 * | 4 | 5 | 7 | 9 | 10 | 12 | 14 | 17 | 20 | ||||
| Test 2 | Retention time (s) | 19 | 33.5 | 43.7 | 85.6 | 93.8 | 108.5 | 115 | 139.3 | 195.2 | 213.3 | 264 | 381.3 | 412.7 | |||
| Compound ID | 2 | 4 | 5 | 7 | 8 | 9 | 10 | 11 | 13 | 14 | 15 | 16 | 17 | ||||
| Ranking | MSR | Accuracy | Individual peak identification result | ||||||||||||||
| 1st | 0.67 | 100% | 2 | 4 | 5 | 7 | 8 | 9 | 10 | 11 | 13 | 14 | 15 | 16 | 17 | ||
| 2nd | 0.74 | 100% | 2 | 4 | 5 | 7 | 8 | 9 | 10 | 11 | 13 | 14 | 15 | 16 | 17 | ||
| 3rd | 1.14 | 100% | 2 | 4 | 5 | 7 | 8 | 9 | 10 | 11 | 13 | 14 | 15 | 16 | 17 | ||
| 4th | 2.15 | 92.3% | 3 * | 4 | 5 | 7 | 8 | 9 | 10 | 11 | 13 | 14 | 15 | 16 | 17 | ||
| Test 3 | Retention time (s) | 85.6 | 108.5 | 195.2 | 381.3 | 428.2 | |||||||||||
| Compound ID | 7 | 9 | 13 | 16 | 18 | ||||||||||||
| Ranking | MSR | Accuracy | Individual peak identification result | ||||||||||||||
| 1st | 0.88 | 100% | 7 | 9 | 13 | 16 | 18 | ||||||||||
| 2nd | 0.94 | 100% | 7 | 9 | 13 | 16 | 18 | ||||||||||
| 3rd | 1.48 | 100% | 7 | 9 | 13 | 16 | 18 | ||||||||||
| 4th | 5.74 | 100% | 7 | 9 | 13 | 16 | 18 | ||||||||||
| (B) | |||||||||||||||||
| Test data generated from Chrom8 | Test 4 | Retention time (s) | 34.1 | 44.6 | 96.2 | 111.4 | 142.9 | 188.4 | 218.6 | 384.8 | 432.6 | ||||||
| Compound ID | 4 | 5 | 8 | 9 | 11 | 12 | 14 | 16 | 18 | ||||||||
| Ranking | MSR | Accuracy | Individual peak identification result | ||||||||||||||
| 1st | 2.42 | 100% | 4 | 5 | 8 | 9 | 11 | 12 | 14 | 16 | 18 | ||||||
| 2nd | 2.86 | 100% | 4 | 5 | 8 | 9 | 11 | 12 | 14 | 16 | 18 | ||||||
| 3rd | 3.34 | 100% | 4 | 5 | 8 | 9 | 11 | 12 | 14 | 16 | 18 | ||||||
| 4th | 5.06 | 88.9% | 4 | 5 | 8 | 10 * | 11 | 12 | 14 | 16 | 18 | ||||||
| Test 5 | Retention Time (s) | 87.9 | 111.4 | 218.6 | 384.8 | 432.6 | |||||||||||
| Compound ID | 7 | 9 | 14 | 16 | 18 | ||||||||||||
| Ranking | MSR | Accuracy | Individual peak identification result | ||||||||||||||
| 1st | 2.99 | 100% | 7 | 9 | 14 | 16 | 18 | ||||||||||
| 2nd | 3.74 | 100% | 7 | 9 | 14 | 16 | 18 | ||||||||||
| 3rd | 4.28 | 100% | 7 | 9 | 14 | 16 | 18 | ||||||||||
| 4th | 7.14 | 80% | 7 | 10 * | 14 | 16 | 18 | ||||||||||
| Test 6 | Retention time (s) | 87.9 | |||||||||||||||
| Compound ID | 7 | ||||||||||||||||
| Ranking | MSR | Accuracy | Individual peak identification result | ||||||||||||||
| 1st | 3.80 | 100% | 7 | ||||||||||||||
| 2nd | 5.10 | 100% | 7 | ||||||||||||||
| 3rd | 5.80 | 100% | 7 | ||||||||||||||
| 4th | 16.75 | 100% | 7 | ||||||||||||||