Rules for molecular formula filtering | Single application of each rule |
---|---|
1) heuristic restrictions for number of elements | not used (smart H option instead) |
2) perform LEWIS and SENIOR check | can remove 420 candidates |
3) isotopic pattern filter at 5% error | can remove 668 candidates |
isotopic pattern filter at 10% error | can remove 632 candidates |
isotopic pattern filter at 20% error | can remove 462 candidates |
4) H/C ratio check (hydrogen/carbon ratio) | can remove 56 candidates |
5) NOPS ratio check (N, O, P, S/C ratios) | can remove 51 candidates |
6) heuristic HNOPS probability check | can remove 180 candidates |
7) TMS check | can remove 432 candidates |
 | combined 10 candidates left |