Table 5:
Summary of average spectral similarity scores for known compounds in mixtures across different is-CID configurations, disaggregated by the relative intensity of its target peak in the low fragmentation mixture mass spectrum.
| Target Intensity (%) | Number of occurrences | Average FPIE | Average RevMF | ||||||
|---|---|---|---|---|---|---|---|---|---|
| Low | Low Mid | Low High | Low Mid High | Low | Low Mid | Low High | Low Mid High | ||
| Base Peak [100] | 78 | 0.890 | 0.886 | 0.892 | 0.888 | 0.965 | 0.943 | 0.943 | 0.936 |
| High [50,100) | 39 | 0.870 | 0.868 | 0.877 | 0.873 | 0.970 | 0.960 | 0.938 | 0.943 |
| Mid [10,50) | 73 | 0.807 | 0.771 | 0.767 | 0.756 | 0.928 | 0.888 | 0.825 | 0.832 |
| Low [5,10) | 28 | 0.758 | 0.698 | 0.668 | 0.658 | 0.801 | 0.761 | 0.648 | 0.672 |
| Ultra-low [1,5) | 31 | 0.648 | 0.592 | 0.599 | 0.578 | 0.765 | 0.730 | 0.644 | 0.661 |